Daily Papers

The gradual insertion method for direct calculation of the chemical potential by molecular simulation is applied in the NpT ensemble to different quadrupolar two-centre Lennard-Jones fluids at high density state points. The results agree well with Widom's test particle insertion but show at very high densities significantly smaller statistical uncertainties. The gradual insertion method, which is coupled here with preferential sampling, extends the density range where reliable information on the chemical potential can be obtained. Application details are reported.

Thermodynamic integration (TI) offers a rigorous method for estimating free-energy differences by integrating over a sequence of interpolating conformational ensembles. However, TI calculations are computationally expensive and typically limited to coupling a small number of degrees of freedom due to the need to sample numerous intermediate ensembles with sufficient conformational-space overlap. In this work, we propose to perform TI along an alchemical pathway represented by a trainable neural network, which we term Neural TI. Critically, we parametrize a time-dependent Hamiltonian interpolating between the interacting and non-interacting systems, and optimize its gradient using a score matching objective. The ability of the resulting energy-based diffusion model to sample all intermediate ensembles allows us to perform TI from a single reference calculation. We apply our method to Lennard-Jones fluids, where we report accurate calculations of the excess chemical potential, demonstrating that Neural TI reproduces the underlying changes in free energy without the need for simulations at interpolating Hamiltonians.

We present a method for computing free-energy differences using thermodynamic integration with a neural network potential that interpolates between two target Hamiltonians. The interpolation is defined at the sample distribution level, and the neural network potential is optimized to match the corresponding equilibrium potential at every intermediate time-step. Once the interpolating potentials and samples are well-aligned, the free-energy difference can be estimated using (neural) thermodynamic integration. To target molecular systems, we simultaneously couple Lennard-Jones and electrostatic interactions and model the rigid-body rotation of molecules. We report accurate results for several benchmark systems: a Lennard-Jones particle in a Lennard-Jones fluid, as well as the insertion of both water and methane solutes in a water solvent at atomistic resolution using a simple three-body neural-network potential.

Individual chemically active drops suspended in a surfactant solution were observed to self-propel spontaneously with straight, helical, or chaotic trajectories. To elucidate how these drops can exhibit such strikingly different dynamics and `decide' what to do, we propose a minimal axisymmetric model of a spherical active drop, and show that simple and linear interface properties can lead to both steady self-propulsion of the droplet as well as chaotic behavior. The model includes two different mobility mechanisms, namely, diffusiophoresis and the Marangoni effect, that convert self-generated gradients of surfactant concentration into the flow at the droplet surface. In turn, surface-driven flow initiates surfactant advection that is the only nonlinear mechanism and, thus, the only source of dynamical complexity in our model. Numerical investigation of the fully-coupled hydrodynamic and advection diffusion problems reveals that strong advection (e.g., large droplet size) may destabilize a steadily self-propelling drop; once destabilized, the droplet spontaneously stops and a symmetric extensile flow emerges. If advection is strengthened even further in comparison with molecular diffusion, the droplet may perform chaotic oscillations. Our results indicate that the thresholds of these instabilities depend heavily on the balance between diffusiophoresis and the Marangoni effect. Using linear stability analysis, we demonstrate that diffusiophoresis promotes the onset of high-order modes of monotonic instability of the motionless drop. We argue that diffusiophoresis has a similar effect on the instabilities of a moving drop.

We show that Hertzian particle contacts are the underlying cause of the as-yet-unexplained noninteger power laws in weakly nonlinear rheology. In the medium amplitude oscillatory shear (MAOS) region, the cubic scaling of the leading order nonlinear shear stress (σ_3 sim γ_0^{m_3}, m_3=3) is the standard expectation. Expanding on the work by Natalia et al. [J. Rheol. 64 625-635 (2020)], we report an extensive data set of noncubical, noninteger power law scalings m_3 for particle suspensions in two immiscible fluids with a capillary attractive interaction, known as capillary suspensions. Here, we show that distinct power law exponents are found for the storage and loss moduli and these noninteger scalings occur at every secondary fluid concentration for two different contact angles. These compelling results indicate that the noninteger scalings are related to the underlying microstructure of capillary suspensions. We show that the magnitude of the third harmonic elastic stress scaling m_3,elastic originates from Hertzian-like contacts in combination with the attractive capillary force. The related third harmonic viscous stress scaling m_3,viscous is, found to be associated with adhesive-controlled friction. These observations, conducted for a wide range of compositions, can help explain previous reports of noninteger scaling for materials involving particle contacts and offers a new opportunity using the variable power law exponent of MAOS rheology to reveal the physics of particle bonds and friction in the rheological response under low deformation instead of at very high shear rates.

We explore the integration of Kolmogorov Networks (KANs) into molecular dynamics (MD) simulations to improve interatomic potentials. We propose that widely used potentials, such as the Lennard-Jones (LJ) potential, the embedded atom model (EAM), and artificial neural network (ANN) potentials, can be interpreted within the KAN framework. Specifically, we demonstrate that the descriptors for ANN potentials, typically constructed using polynomials, can be redefined using KAN's non-linear functions. By employing linear or cubic spline interpolations for these KAN functions, we show that the computational cost of evaluating ANN potentials and their derivatives is reduced.

Humans manipulate various kinds of fluids in their everyday life: creating latte art, scooping floating objects from water, rolling an ice cream cone, etc. Using robots to augment or replace human labors in these daily settings remain as a challenging task due to the multifaceted complexities of fluids. Previous research in robotic fluid manipulation mostly consider fluids governed by an ideal, Newtonian model in simple task settings (e.g., pouring). However, the vast majority of real-world fluid systems manifest their complexities in terms of the fluid's complex material behaviors and multi-component interactions, both of which were well beyond the scope of the current literature. To evaluate robot learning algorithms on understanding and interacting with such complex fluid systems, a comprehensive virtual platform with versatile simulation capabilities and well-established tasks is needed. In this work, we introduce FluidLab, a simulation environment with a diverse set of manipulation tasks involving complex fluid dynamics. These tasks address interactions between solid and fluid as well as among multiple fluids. At the heart of our platform is a fully differentiable physics simulator, FluidEngine, providing GPU-accelerated simulations and gradient calculations for various material types and their couplings. We identify several challenges for fluid manipulation learning by evaluating a set of reinforcement learning and trajectory optimization methods on our platform. To address these challenges, we propose several domain-specific optimization schemes coupled with differentiable physics, which are empirically shown to be effective in tackling optimization problems featured by fluid system's non-convex and non-smooth properties. Furthermore, we demonstrate reasonable sim-to-real transfer by deploying optimized trajectories in real-world settings.

In this note, we show that the Local Molecular Field theory of Weeks et. al. can be re-derived as an extremum problem for an approximate Helmholtz free energy. Using the resulting free energy as a classical, fluid density functional yields an implicit solvent method identical in form to the Molecular Density Functional theory of Borgis et. al., but with an explicit formula for the 'ideal' free energy term. This new expression for the ideal free energy term can be computed from all-atom molecular dynamics of a solvent with only short-range interactions. The key hypothesis required to make the theory valid is that all smooth (and hence long-range) energy functions obey Gaussian statistics. This is essentially a random phase approximation for perturbations from a short-range only, 'reference,' fluid. This single hypothesis is enough to prove that the self-consistent LMF procedure minimizes a novel density functional whose 'ideal' free energy is the molecular system under a specific, reference Hamiltonian, as opposed to the non-interacting gas of conventional density functionals. Implementation of this new functional into existing software should be straightforward and robust.

We investigate the coupling effects of the two-phase interface, viscosity ratio, and density ratio of the dispersed phase to the continuous phase on the flow statistics in two-phase Taylor-Couette turbulence at a system Reynolds number of 6000 and a system Weber number of 10 using interface-resolved three-dimensional direct numerical simulations with the volume-of-fluid method. Our study focuses on four different scenarios: neutral droplets, low-viscosity droplets, light droplets, and low-viscosity light droplets. We find that neutral droplets and low-viscosity droplets primarily contribute to drag enhancement through the two-phase interface, while light droplets reduce the system's drag by explicitly reducing Reynolds stress due to the density dependence of Reynolds stress. Additionally, low-viscosity light droplets contribute to greater drag reduction by further reducing momentum transport near the inner cylinder and implicitly reducing Reynolds stress. While interfacial tension enhances turbulent kinetic energy (TKE) transport, drag enhancement is not strongly correlated with TKE transport for both neutral droplets and low-viscosity droplets. Light droplets primarily reduce the production term by diminishing Reynolds stress, whereas the density contrast between the phases boosts TKE transport near the inner wall. Therefore, the reduction in the dissipation rate is predominantly attributed to decreased turbulence production, causing drag reduction. For low-viscosity light droplets, the production term diminishes further, primarily due to their greater reduction in Reynolds stress, while reduced viscosity weakens the density difference's contribution to TKE transport near the inner cylinder, resulting in a more pronounced reduction in the dissipation rate and consequently stronger drag reduction. Our findings provide new insights into the turbulence modulation in two-phase flow.

Coarse-grained (CG) molecular models of proteins can substantially increase the time and length scales accessible to molecular dynamics simulations of proteins, but recovery of accurate all-atom (AA) ensembles from CG simulation trajectories can be essential for exposing molecular mechanisms of folding and docking and for calculation of physical properties requiring atomistic detail. The recently reported deep generative model FlowBack restores AA detail to protein C-alpha traces using a flow-matching architecture and demonstrates state-of-the-art performance in generation of AA structural ensembles. Training, however, is performed exclusively on structural data and the absence of any awareness of interatomic energies or forces within training results in small fractions of incorrect bond lengths, atomic clashes, and otherwise high-energy structures. In this work, we introduce FlowBack-Adjoint as a lightweight enhancement that upgrades the pre-trained FlowBack model through a one-time, physics-aware post-training pass. Auxiliary contributions to the flow introduce physical awareness of bond lengths and Lennard-Jones interactions and gradients of a molecular mechanics force field energy are incorporated via adjoint matching to steer the FlowBack-Adjoint vector field to produce lower-energy configurations. In benchmark tests against FlowBack, FlowBack-Adjoint lowers single-point energies by a median of ~78 kcal/mol.residue, reduces errors in bond lengths by >92%, eliminates >98% of molecular clashes, maintains excellent diversity of the AA configurational ensemble, and produces configurations capable of initializing stable all-atom molecular dynamics simulations without requiring energy relaxation. We propose FlowBack-Adjoint as an accurate and efficient physics-aware deep generative model for AA backmapping from C-alpha traces.

Machine-learned coarse-grained (CG) models often suffer from noisy training data, limiting their accuracy and transferability. We propose a method to generate low-noise training data based on the potential of mean force by constraining CG beads during atomistic simulations and accumulating time-averaged forces. Implemented within the neuroevolution potential (NEP) framework, our approach achieves training accuracy comparable to atomistic models trained on density functional theory data. For liquid water, the NEP-CG model accurately reproduces densities from 1 bar to 1 GPa, successfully extrapolating beyond the 0.5 GPa training limit, with a virial correction essential for the correct equation of state. For an anisotropic C_{60} monolayer, distinguishing crystallographically distinct bead types reduces stress errors by an order of magnitude and captures directional thermal conductivity. We further introduce a multiscale NEP-AACG model integrating all-atom (AA) and CG degrees of freedom, demonstrated for gold nanowire fracture at an experimentally relevant strain rate. Computational speeds for NEP-CG models reach hundreds to thousands of ns/day using a single consumer-grade GPU. This work provides a robust framework for constructing accurate, transferable, and efficient CG models across diverse systems.

Large Language Models (LLMs) promise to accelerate discovery by reasoning across the expanding scientific landscape. Yet, the challenge is no longer access to information but connecting it in meaningful, domain-spanning ways. In materials science, where innovation demands integrating concepts from molecular chemistry to mechanical performance, this is especially acute. Neither humans nor single-agent LLMs can fully contend with this torrent of information, with the latter often prone to hallucinations. To address this bottleneck, we introduce a multi-agent framework guided by large-scale knowledge graphs to find sustainable substitutes for per- and polyfluoroalkyl substances (PFAS)-chemicals currently under intense regulatory scrutiny. Agents in the framework specialize in problem decomposition, evidence retrieval, design parameter extraction, and graph traversal, uncovering latent connections across distinct knowledge pockets to support hypothesis generation. Ablation studies show that the full multi-agent pipeline outperforms single-shot prompting, underscoring the value of distributed specialization and relational reasoning. We demonstrate that by tailoring graph traversal strategies, the system alternates between exploitative searches focusing on domain-critical outcomes and exploratory searches surfacing emergent cross-connections. Illustrated through the exemplar of biomedical tubing, the framework generates sustainable PFAS-free alternatives that balance tribological performance, thermal stability, chemical resistance, and biocompatibility. This work establishes a framework combining knowledge graphs with multi-agent reasoning to expand the materials design space, showcasing several initial design candidates to demonstrate the approach.

Achieving scalable coordination in large robotic swarms is often constrained by reliance on inter-agent communication, which introduces latency, bandwidth limitations, and vulnerability to failure. To address this gap, a decentralized approach for outer-loop control of large multi-agent systems based on the paradigm of how a fluid moves through a volume is proposed and evaluated. A relationship between fundamental fluidic element properties and individual robotic agent states is developed such that the corresponding swarm "flows" through a space, akin to a fluid when forced via a pressure boundary condition. By ascribing fluid-like properties to subsets of agents, the swarm evolves collectively while maintaining desirable structure and coherence without explicit communication of agent states within or outside of the swarm. The approach is evaluated using simulations involving O(10^3) quadcopter agents and compared against Computational Fluid Dynamics (CFD) solutions for a converging-diverging domain. Quantitative agreement between swarm-derived and CFD fields is assessed using Root-Mean-Square Error (RMSE), yielding normalized errors of 0.15-0.9 for velocity, 0.61-0.98 for density, 0-0.937 for pressure. These results demonstrate the feasibility of treating large robotic swarms as continuum systems that retain the macroscopic structure derived from first principles, providing a basis for scalable and decentralized control.

In the literature, flows produced by synthetic jets (SJ) have been studied extensively through experiments and numeric simulations. The essential physics of such a complex system has been simplified successfully to Lumped-element models in a wide range of conditions. LE models effectively predict the pressure in the cavity and the velocity in the neck of SJ. But, this does not comprise the complete dynamics of SJ. As soon as the flow starts separating from the neck of the SJ device, vortices and jets form at some distance downstream. These structures are the result of loosening the flow boundaries. Despite such a dramatic change, predictions of LE models remain unverified by measurements of the fully developed jet. We compared predictions of momentum transfer using an LE model with measurements of size and velocity of a fully developed jet/vortex detached from an SJ. Our SJ device operated with air as an active fluid. Comparing measurements and predictions, we found a constant difference for the higher sound pressures. However, the predictions and the measurements follow similar trends. Additionally, we found that the decay rate of the flow regime given by the relationship between the Reynolds and the Strouhal numbers differs significantly when the flow is studied within the neck and downstream the cavity.

We propose a neural physics system for real-time, interactive fluid simulations. Traditional physics-based methods, while accurate, are computationally intensive and suffer from latency issues. Recent machine-learning methods reduce computational costs while preserving fidelity; yet most still fail to satisfy the latency constraints for real-time use and lack support for interactive applications. To bridge this gap, we introduce a novel hybrid method that integrates numerical simulation, neural physics, and generative control. Our neural physics jointly pursues low-latency simulation and high physical fidelity by employing a fallback safeguard to classical numerical solvers. Furthermore, we develop a diffusion-based controller that is trained using a reverse modeling strategy to generate external dynamic force fields for fluid manipulation. Our system demonstrates robust performance across diverse 2D/3D scenarios, material types, and obstacle interactions, achieving real-time simulations at high frame rates (11~29% latency) while enabling fluid control guided by user-friendly freehand sketches. We present a significant step towards practical, controllable, and physically plausible fluid simulations for real-time interactive applications. We promise to release both models and data upon acceptance.

Steady-state electrothermal systems involve strongly coupled heat transfer, fluid flow, and electric-potential transport, creating severe numerical challenges for standard physics-informed neural networks (PINNs) due to stark disparities in gradient scales and residual stiffnesses across the physical fields. To resolve these multiphysics bottlenecks, we introduce a Long Short-Term Memory PINN (LSTM-PINN) framework that utilizes a depth-recursive memory mechanism to preserve long-range spatial feature dependencies and maintain strict cross-field consistency. The proposed architecture is rigorously evaluated against conventional and attention-based networks across a unified five-field formulation encompassing four complex convective and drag regimes: Boussinesq electrothermal flow, drift-potential gauge-constrained transport, strong buoyancy-coupled convection, and Brinkman--Forchheimer drift. Quantitative and visual analyses demonstrate that LSTM-PINN successfully suppresses non-physical artifacts and structural distortions, yielding the highest thermodynamic fidelity and consistently outperforming state-of-the-art baselines in global error metrics. Ultimately, this memory-enhanced approach provides a highly robust and accurate computational baseline for capturing localized boundary layers and complex energy-momentum feedback in advanced electrothermal energy systems.

A finite difference scheme is used to develop a numerical method to solve the flow of an unbounded viscoelastic fluid with zero to moderate inertia around a prolate spheroidal particle. The equations are written in prolate spheroidal coordinates, and the shape of the particle is exactly resolved as one of the coordinate surfaces representing the inner boundary of the computational domain. As the prolate spheroidal grid is naturally clustered near the particle surface, good resolution is obtained in the regions where the gradients of relevant flow variables are most significant. This coordinate system also allows large domain sizes with a reasonable number of mesh points to simulate unbounded fluid around a particle. Changing the aspect ratio of the inner computational boundary enables simulations of different particle shapes ranging from a sphere to a slender fiber. Numerical studies of the latter particle shape allow testing of slender body theories. The mass and momentum equations are solved with a Schur complement approach allowing us to solve the zero inertia case necessary to isolate the viscoelastic effects. The singularities associated with the coordinate system are overcome using L'Hopital's rule. A straightforward imposition of conditions representing a time-varying combination of linear flows on the outer boundary allows us to study various flows with the same computational domain geometry. {For the special but important case of zero fluid and particle inertia we obtain a novel formulation that satisfies the force- and torque-free constraint in an iteration-free manner.} The numerical method is demonstrated for various flows of Newtonian and viscoelastic fluids around spheres and spheroids (including those with large aspect ratio). Good agreement is demonstrated with existing theoretical and numerical results.

Liquid electrolytes are critical components of next-generation energy storage systems, enabling fast ion transport, minimizing interfacial resistance, and ensuring electrochemical stability for long-term battery performance. However, measuring electrolyte properties and designing formulations remain experimentally and computationally expensive. In this work, we present a unified framework for designing liquid electrolyte formulation, integrating a forward predictive model with an inverse generative approach. Leveraging both computational and experimental data collected from literature and extensive molecular simulations, we train a predictive model capable of accurately estimating electrolyte properties from ionic conductivity to solvation structure. Our physics-informed architecture preserves permutation invariance and incorporates empirical dependencies on temperature and salt concentration, making it broadly applicable to property prediction tasks across molecular mixtures. Furthermore, we introduce -- to the best of our knowledge -- the first generative machine learning framework for molecular mixture design, demonstrated on electrolyte systems. This framework supports multi-condition-constrained generation, addressing the inherently multi-objective nature of materials design. As a proof of concept, we experimentally identified three liquid electrolytes with both high ionic conductivity and anion-concentrated solvation structure. This unified framework advances data-driven electrolyte design and can be readily extended to other complex chemical systems beyond electrolytes.

The aim of the present work is to investigate the influence of the realistic model parameters on the equipartition of energy in a vibrofluidized system. To achieve this, a three-dimensional vertically vibrated granular system consisting of spherical particles is simulated using the discrete element method (DEM) using the open-source software LAMMPS. Interparticle and wall-particle interactions are determined using the linear-spring dashpot model. Simulations are performed for nearly perfectly smooth to nearly perfectly rough particles. Two different values for the ratio of the tangential to normal spring stiffness coefficient kappa (2/7 and 3/4) are chosen. Non-equipartition of energy between the translational and rotational modes is observed for all realistic values in the parametric range.

Normalizing flows can transform a simple prior probability distribution into a more complex target distribution. Here, we evaluate the ability and efficiency of generative machine learning methods to sample the Boltzmann distribution of an atomistic model for glass-forming liquids. This is a notoriously difficult task, as it amounts to ergodically exploring the complex free energy landscape of a disordered and frustrated many-body system. We optimize a normalizing flow model to successfully transform high-temperature configurations of a dense liquid into low-temperature ones, near the glass transition. We perform a detailed comparative analysis with established enhanced sampling techniques developed in the physics literature to assess and rank the performance of normalizing flows against state-of-the-art algorithms. We demonstrate that machine learning methods are very promising, showing a large speedup over conventional molecular dynamics. Normalizing flows show performances comparable to parallel tempering and population annealing, while still falling far behind the swap Monte Carlo algorithm. Our study highlights the potential of generative machine learning models in scientific computing for complex systems, but also points to some of its current limitations and the need for further improvement.

Air lubrication regimes were studied using simultaneous drag force measurements and multi-plane imaging to characterize the regimes and identify the governing mechanisms of drag reduction. A bubbly, transitional, and air layer regime are identified over a large range of freestream velocities (U_{infty}), air flow rates (Q_{air}), and Froude-depth numbers (Fr_d). For the lowest U_{infty}, drag reduction lags significantly behind the non-wetted area coverage at all cases and no simple correlation exists. Within the bubbly regime, a drag increase is found for low U_{infty} with large, slow-moving bubbles forming a single layer over the plate height. For higher velocities, bubbles become smaller and disperse vertically, while the drag starts decreasing. For higher Q_{air}, irrespective of U_{infty}, air patches start to form (transitional regime) and drag monotonically decreases, with the onset of the air layer regime at 60\% drag reduction. A new scaling of the associated critical Q_{air} is proposed, combining the air exit velocity, the liquid velocity close to the air layer and Fr_d. For a further increase of Q_{air} and low U_{infty}, a thicker and smoother air layer is formed with even lower drag; for higher U_{infty}, marginal differences are observed. The air layer morphology is significantly altered however, depending on Fr_d: for Fr_d>0.7, it is unbounded, extending beyond the current test section length, and for subcritical conditions (deep water regime, Fr_d<0.61) a closure is formed and the air layer transitions to a cavity of a specific length.

We study the self-diffusiophoresis of a spherical chemically active particle near a planar, impermeable wall, with a focus on the influence of particle orientation on propulsion. We analyze a Janus particle with asymmetric surface chemical activity, consisting of a small inert region within a catalytically active cap. While numerical simulations have been used to study such particles, they encounter difficulties resolving the flow and transport in the extreme near-wall regime due to geometric confinement and steep solute concentration gradients. We address this limitation through an asymptotic analysis in the near-contact limit, where the gap between the particle and the wall is narrow. In particular, we consider the distinguished limit in which the inert region is asymptotically comparable in size to the lubrication region. We analyze an axisymmetric configuration in which the inert face is oriented parallel to the wall and extend the analysis to slightly tilted orientations. We find that the capsize determines whether a tilted particle rotates back toward the axisymmetric state or continues to reorient, thereby characterizing its rotational stability in the near-contact regime.

Despite the widespread applications of machine learning force field (MLFF) on solids and small molecules, there is a notable gap in applying MLFF to complex liquid electrolytes. In this work, we introduce BAMBOO (ByteDance AI Molecular Simulation Booster), a novel framework for molecular dynamics (MD) simulations, with a demonstration of its capabilities in the context of liquid electrolytes for lithium batteries. We design a physics-inspired graph equivariant transformer architecture as the backbone of BAMBOO to learn from quantum mechanical simulations. Additionally, we pioneer an ensemble knowledge distillation approach and apply it on MLFFs to improve the stability of MD simulations. Finally, we propose the density alignment algorithm to align BAMBOO with experimental measurements. BAMBOO demonstrates state-of-the-art accuracy in predicting key electrolyte properties such as density, viscosity, and ionic conductivity across various solvents and salt combinations. Our current model, trained on more than 15 chemical species, achieves the average density error of 0.01 g/cm^3 on various compositions compared with experimental data. Moreover, our model demonstrates transferability to molecules not included in the quantum mechanical dataset. We envision this work as paving the way to a "universal MLFF" capable of simulating properties of common organic liquids.

It is demonstrated that self-diffusion and shear viscosity data for the TIP4P/Ice water model reported recently [L. Baran, W. Rzysko and L. MacDowell, J. Chem. Phys. {\bf 158}, 064503 (2023)] obey the microscopic version of the Stokes-Einstein relation without the hydrodynamic diameter.

Large Language Models (LLMs) have demonstrated strong performance across general NLP tasks, but their utility in automating numerical experiments of complex physical system -- a critical and labor-intensive component -- remains underexplored. As the major workhorse of computational science over the past decades, Computational Fluid Dynamics (CFD) offers a uniquely challenging testbed for evaluating the scientific capabilities of LLMs. We introduce CFDLLMBench, a benchmark suite comprising three complementary components -- CFDQuery, CFDCodeBench, and FoamBench -- designed to holistically evaluate LLM performance across three key competencies: graduate-level CFD knowledge, numerical and physical reasoning of CFD, and context-dependent implementation of CFD workflows. Grounded in real-world CFD practices, our benchmark combines a detailed task taxonomy with a rigorous evaluation framework to deliver reproducible results and quantify LLM performance across code executability, solution accuracy, and numerical convergence behavior. CFDLLMBench establishes a solid foundation for the development and evaluation of LLM-driven automation of numerical experiments for complex physical systems. Code and data are available at https://github.com/NREL-Theseus/cfdllmbench/.

Normalizing flows (NF) are a class of powerful generative models that have gained popularity in recent years due to their ability to model complex distributions with high flexibility and expressiveness. In this work, we introduce a new type of normalizing flow that is tailored for modeling positions and orientations of multiple objects in three-dimensional space, such as molecules in a crystal. Our approach is based on two key ideas: first, we define smooth and expressive flows on the group of unit quaternions, which allows us to capture the continuous rotational motion of rigid bodies; second, we use the double cover property of unit quaternions to define a proper density on the rotation group. This ensures that our model can be trained using standard likelihood-based methods or variational inference with respect to a thermodynamic target density. We evaluate the method by training Boltzmann generators for two molecular examples, namely the multi-modal density of a tetrahedral system in an external field and the ice XI phase in the TIP4P water model. Our flows can be combined with flows operating on the internal degrees of freedom of molecules and constitute an important step towards the modeling of distributions of many interacting molecules.

The mobility of particles in fluid membranes is a fundamental aspect of many biological processes. In a 1975 paper [1], Saffman and Delbr\"uck demonstrated how the presence of external Stokesian solvents is crucial in regularising the apparently singular flow within an infinite flat membrane. In the present paper, we extend this classical work and compute the rotational mobility of a rigid finite-sized particle located inside a spherical membrane embedded in Stokesian solvents. Treating the particle as a spherical cap, we solve for the flow semi-analytically as a function of the Saffman-Delbr\"uck (SD) length (ratio of membrane to solvent viscosity) and the solid angle formed by the particle. We study the dependence of the mobility and flow on inclusion size and SD length, recovering the flat-space mobility as a special case. Our results will be applicable to a range of biological problems including rotational Brownian motion, the dynamics of lipid rafts, and the motion of aquaporin channels in response to water flow. Our method will provide a novel way of measuring a membrane's viscosity from the rotational diffusion of large inclusions, for which the commonly used planar Saffman-Delbr\"uck theory does not apply.

This study investigates the impact of surface functionalization, oil coating, and oil absorption on droplet impact behavior on textured polydimethylsiloxane(PDMS) substrates. The textured surfaces were fabricated with square micro-posts having spacings of 5 and 20 microns. The PDMS samples were functionalized with octadecyltrichlorosilane (OTS) to improve water repellency. Following, the surfaces were either coated with or allowed to absorb two different lubricants, silicone oil (SO-5cSt) and hexadecane. We performed detailed wetting measurements on both untreated and OTS-functionalized substrates. These measurements provided useful insights into how water and lubricants were retained and distributed under static conditions. High-speed imaging was used to capture droplet impact across a range of Weber numbers. On SO-5cSt-absorbed substrates, droplets consistently showed complete rebound at all Weber numbers, regardless of post spacing. This robust rebound was attributed to the oil's ability to fill the gaps between the posts through capillary action, while also forming a stable lubricating layer above the texture. This thin oil film reduced friction between the droplet and the surface, enabling the droplet to retain sufficient energy for complete rebound. In contrast, hexadecane-absorbed substrates displayed different dynamics. At low Weber numbers, only partial rebound was observed, while at intermediate values, droplets rebounded completely. However, droplets no longer rebounded at higher Weber numbers and remained deposited. Repeated droplet impacts further demonstrated that hexadecane-infused surfaces gradually lost oil from the textured gaps, resulting in a decline in rebound performance over time. This effect was not observed with SO-5cSt, underscoring the importance of lubricant affinity and stability.

The demand for safe, high-energy-density batteries has spotlighted halide solid-state electrolytes, which offer the potential for enhanced ionic mobility, electrochemical stability, and interfacial deformability. Accelerating their discovery requires extensive molecular dynamics, which has been increasingly enabled by universal machine learning interatomic potentials trained on foundational datasets. However, the dynamic softness of halides poses a stringent test of whether general-purpose models can reliably replace first-principles calculations under the highly distorted, elevated-temperature regimes necessary to probe ion transport. Here, we present AQVolt26, a dataset of 322,656 r^2SCAN single-point calculations for lithium halides, generated via high-temperature configurational sampling across sim5K structures. We demonstrate that foundational datasets provide a strong baseline for stable halide chemistries and transfer local forces well, however absolute energy predictions degrade in distorted higher-temperature regimes. Co-training with AQVolt26 resolves this blind spot. Furthermore, incorporating Materials Project relaxation data improves near-equilibrium performance but degrades extreme-strain robustness without enhancing high-temperature force accuracy. These results demonstrate that domain-specific configurational sampling is essential for the reliable dynamic screening of halide electrolytes. Furthermore, our findings suggest that while foundational models provide a robust base, they are most effective for dynamically soft solid-state chemistries when augmented with targeted, high-temperature data. Finally, we show that near-equilibrium relaxation data serves as a task-specific complement rather than a universally beneficial addition.

Configuring computational fluid dynamics (CFD) simulations typically demands extensive domain expertise, limiting broader access. Although large language models (LLMs) have advanced scientific computing, their use in automating CFD workflows is underdeveloped. We introduce a novel approach centered on domain-specific LLM adaptation. By fine-tuning Qwen2.5-7B-Instruct on NL2FOAM, our custom dataset of 28716 natural language-to-OpenFOAM configuration pairs with chain-of-thought (CoT) annotations, we enable direct translation from natural language descriptions to executable CFD setups. A multi-agent framework orchestrates the process, autonomously verifying inputs, generating configurations, running simulations, and correcting errors. Evaluation on a benchmark of 21 diverse flow cases demonstrates state-of-the-art performance, achieving 88.7% solution accuracy and 82.6% first-attempt success rate. This significantly outperforms larger general-purpose models like Qwen2.5-72B-Instruct, DeepSeek-R1, and Llama3.3-70B-Instruct, while also requiring fewer correction iterations and maintaining high computational efficiency. The results highlight the critical role of domain-specific adaptation in deploying LLM assistants for complex engineering workflows. Our code and fine-tuned model have been deposited at https://github.com/YYgroup/AutoCFD.

Machine-learning interatomic potentials (MLIPs) have advanced rapidly, with many top models relying on strong physics-based inductive biases. However, as models scale to larger systems like biomolecules and electrolytes, they struggle to accurately capture long-range (LR) interactions, leading current approaches to rely on explicit physics-based terms or components. In this work, we propose AllScAIP, a straightforward, attention-based, and energy-conserving MLIP model that scales to O(100 million) training samples. It addresses the long-range challenge using an all-to-all node attention component that is data-driven. Extensive ablations reveal that in low-data/small-model regimes, inductive biases improve sample efficiency. However, as data and model size scale, these benefits diminish or even reverse, while all-to-all attention remains critical for capturing LR interactions. Our model achieves state-of-the-art energy/force accuracy on molecular systems, as well as a number of physics-based evaluations (OMol25), while being competitive on materials (OMat24) and catalysts (OC20). Furthermore, it enables stable, long-timescale MD simulations that accurately recover experimental observables, including density and heat of vaporization predictions.

Deep learning has emerged as a promising paradigm for spatio-temporal modeling of fluid dynamics. However, existing approaches often suffer from limited generalization to unseen flow conditions and typically require retraining when applied to new scenarios. In this paper, we present LLM4Fluid, a spatio-temporal prediction framework that leverages Large Language Models (LLMs) as generalizable neural solvers for fluid dynamics. The framework first compresses high-dimensional flow fields into a compact latent space via reduced-order modeling enhanced with a physics-informed disentanglement mechanism, effectively mitigating spatial feature entanglement while preserving essential flow structures. A pretrained LLM then serves as a temporal processor, autoregressively predicting the dynamics of physical sequences with time series prompts. To bridge the modality gap between prompts and physical sequences, which can otherwise degrade prediction accuracy, we propose a dedicated modality alignment strategy that resolves representational mismatch and stabilizes long-term prediction. Extensive experiments across diverse flow scenarios demonstrate that LLM4Fluid functions as a robust and generalizable neural solver without retraining, achieving state-of-the-art accuracy while exhibiting powerful zero-shot and in-context learning capabilities. Code and datasets are publicly available at https://github.com/qisongxiao/LLM4Fluid.

World models learn to predict future states of an environment, enabling planning and mental simulation. Current approaches default to Transformer-based predictors operating in learned latent spaces. This comes at a cost: O(N^2) computation and no explicit spatial inductive bias. This paper asks a foundational question: is self-attention necessary for predictive world modeling, or can alternative computational substrates achieve comparable or superior results? I introduce FluidWorld, a proof-of-concept world model whose predictive dynamics are governed by partial differential equations (PDEs) of reaction-diffusion type. Instead of using a separate neural network predictor, the PDE integration itself produces the future state prediction. In a strictly parameter-matched three-way ablation on unconditional UCF-101 video prediction (64x64, ~800K parameters, identical encoder, decoder, losses, and data), FluidWorld is compared against both a Transformer baseline (self-attention) and a ConvLSTM baseline (convolutional recurrence). While all three models converge to comparable single-step prediction loss, FluidWorld achieves 2x lower reconstruction error, produces representations with 10-15% higher spatial structure preservation and 18-25% more effective dimensionality, and critically maintains coherent multi-step rollouts where both baselines degrade rapidly. All experiments were conducted on a single consumer-grade PC (Intel Core i5, NVIDIA RTX 4070 Ti), without any large-scale compute. These results establish that PDE-based dynamics, which natively provide O(N) spatial complexity, adaptive computation, and global spatial coherence through diffusion, are a viable and parameter-efficient alternative to both attention and convolutional recurrence for world modeling.

In this paper, we revisit the joint low-Mach and low-Frode number limit for the compressible Navier-Stokes equations with degenerate, density-dependent viscosity. Employing the relative entropy framework based on the concept of κ-entropy, we rigorously justify the convergence of weak solutions toward the generalized anelastic system in a three-dimensional periodic domain for well-prepared initial data. For general ill-prepared initial data, we establish a similar convergence result in the whole space, relying essentially on dispersive estimates for acoustic waves. Compared with the work of Fanelli and Zatorska [Commun. Math. Phys., 400 (2023), pp. 1463-1506], our analysis is conducted for the standard isentropic pressure law, thereby eliminating the need for the cold pressure term that played a crucial role in the previous approach. To the best of our knowledge, this is the first rigorous singular limit result for the compressible Navier-Stokes equations with degenerate viscosity that requires no additional regularization of the system.

Normalizing flows are a promising tool for modeling probability distributions in physical systems. While state-of-the-art flows accurately approximate distributions and energies, applications in physics additionally require smooth energies to compute forces and higher-order derivatives. Furthermore, such densities are often defined on non-trivial topologies. A recent example are Boltzmann Generators for generating 3D-structures of peptides and small proteins. These generative models leverage the space of internal coordinates (dihedrals, angles, and bonds), which is a product of hypertori and compact intervals. In this work, we introduce a class of smooth mixture transformations working on both compact intervals and hypertori. Mixture transformations employ root-finding methods to invert them in practice, which has so far prevented bi-directional flow training. To this end, we show that parameter gradients and forces of such inverses can be computed from forward evaluations via the inverse function theorem. We demonstrate two advantages of such smooth flows: they allow training by force matching to simulation data and can be used as potentials in molecular dynamics simulations.

This review presents the elastic theory of low-dimensional (one- and two-dimensional) continua and its applications in bio- and nano-structures. First, the curve and surface theory, as the geometric representation of the low-dimensional continua, is briefly described through Cartan moving frame method. The elastic theory of Kirchhoff rod, Helfrich rod, bending-soften rod, fluid membrane, and solid shell is revisited. Secondly, the application and availability of the elastic theory of low-dimensional continua in bio-structures, including short DNA rings, lipid membranes, and cell membranes, are discussed. The kink stability of short DNA rings is addressed by using the theory of Kirchhoff rod, Helfrich rod, and bending-soften rod. The lipid membranes obey the theory of fluid membrane. A cell membrane is simplified as a composite shell of lipid bilayer and membrane skeleton, which is a little similar to the solid shell. It is found that the membrane skeleton enhances highly the mechanical stability of cell membranes. Thirdly, the application and availability of the elastic theory of low-dimensional continua in nano-structures, including graphene and carbon nanotubes, are discussed. A revised Lenosky lattice model is proposed based on the local density approximation. Its continuum form up to the second order terms of curvatures and strains is the same as the free energy of 2D solid shells. Several typical mechanical properties of carbon nanotubes are revisited and investigated based on this continuum form. It is possible to avoid introducing the controversial concepts, the Young's modulus and thickness of graphene and single-walled carbon nanotubes, with this continuum form.

Chemical potential of species in solution is essential for understanding various chemical processes at interfaces. Molecular dynamics (MD) simulations, constrained by fixed compositions, cannot satisfy a constant chemical potential condition as solute species can migrate to the interface and deplete the bulk due to solute-interface interactions. In this study, we introduce a simple and computationally efficient approach named iterative constant chemical potential molecular dynamics (iCuMD) simulation, which helps simulate targeted molar concentrations of species in solution. iCuMD overcomes the limitations of conventional MD by adjusting the number of species in the solution to reach a target concentration (chemical potential). We demonstrate our approach using solid-liquid and liquid-air interfacial systems as case studies. Specifically, we perform classical force field-based MD simulations of NaCl(aq)-air and NaCl(aq)-graphite interfaces and machine learning interatomic potential (MLIP)-based MD simulations of the Na2SO4(aq)-graphene interface. Our results show that the iCuMD approach efficiently achieves the desired bulk ion concentration within two iterations and can also be integrated with MLIP-driven simulations which enable constant potential simulations with DFT-level accuracy. We show that iCuMD offers a robust and simple computational framework for constant chemical potential simulations as its only requirement is to be able to converge interfacial simulations with a measurable bulk region.

We introduce Lagrangian Flow Networks (LFlows) for modeling fluid densities and velocities continuously in space and time. By construction, the proposed LFlows satisfy the continuity equation, a PDE describing mass conservation in its differentiable form. Our model is based on the insight that solutions to the continuity equation can be expressed as time-dependent density transformations via differentiable and invertible maps. This follows from classical theory of the existence and uniqueness of Lagrangian flows for smooth vector fields. Hence, we model fluid densities by transforming a base density with parameterized diffeomorphisms conditioned on time. The key benefit compared to methods relying on numerical ODE solvers or PINNs is that the analytic expression of the velocity is always consistent with changes in density. Furthermore, we require neither expensive numerical solvers, nor additional penalties to enforce the PDE. LFlows show higher predictive accuracy in density modeling tasks compared to competing models in 2D and 3D, while being computationally efficient. As a real-world application, we model bird migration based on sparse weather radar measurements.

In this paper, we explore osmotic transport by means of molecular dynamics (MD) simulations. We first consider osmosis through a membrane, and investigate the reflection coefficient of an imperfectly semi-permeable membrane, in the dilute and high concentration regimes. We then explore the diffusion-osmotic flow of a solute-solvent fluid adjacent to a solid surface, driven by a chemical potential gradient parallel to the surface. We propose a novel non-equilibrium MD (NEMD) methodology to simulate diffusion-osmosis, by imposing an external force on every particle, which properly mimics the chemical potential gradient on the solute in spite of the periodic boundary conditions. This NEMD method is validated theoretically on the basis of linear-response theory by matching the mobility with their Green-Kubo expressions. Finally, we apply the framework to more realistic systems, namely a water-ethanol mixture in contact with a silica or a graphene surface.

We introduce a technique for extracting microstructural geometry from NMR lineshape analysis in porous materials at angstrom-scale resolution with the use of weak magnetic field gradients. Diverging from the generally held view of FID signals undergoing simple exponential decay, we show that a detailed analysis of the line shape can unravel structural geometry on much smaller scales than previously thought. While the original q-space PFG NMR relies on strong magnetic field gradients in order to achieve high spatial resolution, our current approach reaches comparable or higher resolution using much weaker gradients. As a model system, we simulated gas diffusion for xenon confined within carbon nanotubes over a range of temperatures and nanotube diameters in order to unveil manifestations of confinement in the diffusion behavior. We report a multiscale scheme that couples the above MD simulations with the generalized Langevin equation to estimate the transport properties of interest for this problem, such as diffusivity coefficients and NMR lineshapes, using the Green-Kubo correlation function to correctly evaluate time-dependent diffusion. Our results highlight how NMR methodologies can be adapted as effective means towards structural investigation at very small scales when dealing with complicated geometries. This method is expected to find applications in materials science, catalysis, biomedicine and other areas.

Continuous-time neural processes are performant sequential decision-makers that are built by differential equations (DE). However, their expressive power when they are deployed on computers is bottlenecked by numerical DE solvers. This limitation has significantly slowed down the scaling and understanding of numerous natural physical phenomena such as the dynamics of nervous systems. Ideally, we would circumvent this bottleneck by solving the given dynamical system in closed form. This is known to be intractable in general. Here, we show it is possible to closely approximate the interaction between neurons and synapses -- the building blocks of natural and artificial neural networks -- constructed by liquid time-constant networks (LTCs) efficiently in closed-form. To this end, we compute a tightly-bounded approximation of the solution of an integral appearing in LTCs' dynamics, that has had no known closed-form solution so far. This closed-form solution substantially impacts the design of continuous-time and continuous-depth neural models; for instance, since time appears explicitly in closed-form, the formulation relaxes the need for complex numerical solvers. Consequently, we obtain models that are between one and five orders of magnitude faster in training and inference compared to differential equation-based counterparts. More importantly, in contrast to ODE-based continuous networks, closed-form networks can scale remarkably well compared to other deep learning instances. Lastly, as these models are derived from liquid networks, they show remarkable performance in time series modeling, compared to advanced recurrent models.

Lagrangian turbulence lies at the core of numerous applied and fundamental problems related to the physics of dispersion and mixing in engineering, bio-fluids, atmosphere, oceans, and astrophysics. Despite exceptional theoretical, numerical, and experimental efforts conducted over the past thirty years, no existing models are capable of faithfully reproducing statistical and topological properties exhibited by particle trajectories in turbulence. We propose a machine learning approach, based on a state-of-the-art diffusion model, to generate single-particle trajectories in three-dimensional turbulence at high Reynolds numbers, thereby bypassing the need for direct numerical simulations or experiments to obtain reliable Lagrangian data. Our model demonstrates the ability to reproduce most statistical benchmarks across time scales, including the fat-tail distribution for velocity increments, the anomalous power law, and the increased intermittency around the dissipative scale. Slight deviations are observed below the dissipative scale, particularly in the acceleration and flatness statistics. Surprisingly, the model exhibits strong generalizability for extreme events, producing events of higher intensity and rarity that still match the realistic statistics. This paves the way for producing synthetic high-quality datasets for pre-training various downstream applications of Lagrangian turbulence.

The classical Coulomb gas model has served as one of the most versatile frameworks in statistical physics, connecting a vast range of phenomena across many different areas. Nonequilibrium generalisations of this model have so far been studied much more scarcely. With the abundance of contemporary research into active and driven systems, one would naturally expect that such generalisations of systems with long-ranged Coulomb-like interactions will form a fertile playground for interesting developments. Here, we present two examples of novel macroscopic behaviour that arise from nonequilibrium fluctuations in long-range interacting systems, namely (1) unscreened long-ranged correlations in strong electrolytes driven by an external electric field and the associated fluctuation-induced forces in the confined Casimir geometry, and (2) out-of-equilibrium critical behaviour in self-chemotactic models that incorporate the particle polarity in the chemotactic response of the cells. Both of these systems have nonlocal Coulomb-like interactions among their constituent particles, namely, the electrostatic interactions in the case of the driven electrolyte, and the chemotactic forces mediated by fast-diffusing signals in the case of self-chemotactic systems. The results presented here hint to the rich phenomenology of nonequilibrium effects that can arise from strong fluctuations in Coulomb interacting systems, and a rich variety of potential future directions, which are discussed.

We introduce a new class of time-continuous recurrent neural network models. Instead of declaring a learning system's dynamics by implicit nonlinearities, we construct networks of linear first-order dynamical systems modulated via nonlinear interlinked gates. The resulting models represent dynamical systems with varying (i.e., liquid) time-constants coupled to their hidden state, with outputs being computed by numerical differential equation solvers. These neural networks exhibit stable and bounded behavior, yield superior expressivity within the family of neural ordinary differential equations, and give rise to improved performance on time-series prediction tasks. To demonstrate these properties, we first take a theoretical approach to find bounds over their dynamics and compute their expressive power by the trajectory length measure in latent trajectory space. We then conduct a series of time-series prediction experiments to manifest the approximation capability of Liquid Time-Constant Networks (LTCs) compared to classical and modern RNNs. Code and data are available at https://github.com/raminmh/liquid_time_constant_networks

In an experiment on a turbulent jet, we detect interfacial turbulent layers in a frame that moves, on average, along with the \tnti. This significantly prolongs the observation time of scalar and velocity structures and enables the measurement of two types of Lagrangian coherent structures. One structure, the finite-time Lyapunov field (FTLE), quantifies advective transport barriers of fluid parcels while the other structure highlights barriers of diffusive momentum transport. These two complementary structures depend on large-scale and small-scale motion and are therefore associated with the growth of the turbulent region through engulfment or nibbling, respectively. We detect the \tnti\ from cluster analysis, where we divide the measured scalar field into four clusters. Not only the \tnti\ can be found this way, but also the next, internal, turbulent-turbulent interface. Conditional averages show that these interfaces are correlated with barriers of advective and diffusive transport when the Lagrangian integration time is smaller than the integral time scale. Diffusive structures decorrelate faster since they have a smaller timescale. Conditional averages of these structures at internal turbulent-turbulent interfaces show the same pattern with a more pronounced jump at the interface indicative of a shear layer. This is quite an unexpected outcome, as the internal interface is now defined not by the presence or absence of vorticity, but by conditional vorticity corresponding to two uniform concentration zones. The long-time diffusive momentum flux along Lagrangian paths represents the growth of the turbulent flow into the irrotational domain, a direct demonstration of nibbling. The diffusive flux parallel to the \tnti\ appears to be concentrated in a diffusive superlayer whose width is comparable with the Taylor microscale, which is relatively invariant in time.

Despite the increasing availability of high-performance computational resources, Reynolds-Averaged Navier-Stokes (RANS) simulations remain the workhorse for the analysis of turbulent flows in real-world applications. Linear eddy viscosity models (LEVM), the most commonly employed model type, cannot accurately predict complex states of turbulence. This work combines a deep-neural-network-based, nonlinear eddy viscosity model with turbulence realizability constraints as an inductive bias in order to yield improved predictions of the anisotropy tensor. Using visualizations based on the barycentric map, we show that the proposed machine learning method's anisotropy tensor predictions offer a significant improvement over all LEVMs in traditionally challenging cases with surface curvature and flow separation. However, this improved anisotropy tensor does not, in general, yield improved mean-velocity and pressure field predictions in comparison with the best-performing LEVM.

Modern techniques for physical simulations rely on numerical schemes and mesh-refinement methods to address trade-offs between precision and complexity, but these handcrafted solutions are tedious and require high computational power. Data-driven methods based on large-scale machine learning promise high adaptivity by integrating long-range dependencies more directly and efficiently. In this work, we focus on fluid dynamics and address the shortcomings of a large part of the literature, which are based on fixed support for computations and predictions in the form of regular or irregular grids. We propose a novel setup to perform predictions in a continuous spatial and temporal domain while being trained on sparse observations. We formulate the task as a double observation problem and propose a solution with two interlinked dynamical systems defined on, respectively, the sparse positions and the continuous domain, which allows to forecast and interpolate a solution from the initial condition. Our practical implementation involves recurrent GNNs and a spatio-temporal attention observer capable of interpolating the solution at arbitrary locations. Our model not only generalizes to new initial conditions (as standard auto-regressive models do) but also performs evaluation at arbitrary space and time locations. We evaluate on three standard datasets in fluid dynamics and compare to strong baselines, which are outperformed both in classical settings and in the extended new task requiring continuous predictions.

This study investigates the hydrodynamics of droplet formation in a T-shaped cylindrical microfluidic device using micro-PIV experiments and CFD simulations. Devices of 150 micro-m internal diameter were fabricated from PDMS via a cost-effective embedded templating method. Flow visualization was conducted using immiscible silicone oil and deionized water, forming water-in-oil droplets. A mathematical model coupling the Navier-Stokes and conservative level-set equations was solved using the finite element method. Detailed flow fields (velocity, pressure, and phase distribution) were obtained over a wide range of flow-rate ratios (0.1-10) and capillary numbers (0.001-0.1) to characterize droplet formation mechanisms. Phase evolution revealed distinct breakup stages (lag, filling, necking, and pinch-off) and multiple regimes (squeezing, dripping, sausage flow, and parallel flow with tip streaming). A regime map delineating droplet and non-droplet regions was developed. Droplet size, curvature, and internal flow profiles exhibited strong dependence on Ca and Qr. Scaling analysis showed linear dependence of droplet size on Qr in the squeezing regime, with curvature nearly independent of Qr. In contrast, both size and curvature followed power-law dependence on Ca and Qr in the dripping regime. Velocity fields inside droplets were laminar and parabolic in the core. Fully developed plug-like profiles appeared in squeezing, whereas front and rear regions remained developing in dripping. Correlations for droplet length, curvature, and film thickness, including a novel thin-film model incorporating visco-inertial and capillary effects, enable predictive design within the studied range. These findings advance fundamental understanding of confined droplet dynamics and provide quantitative guidelines for optimizing droplet-based microfluidic systems.

3D molecule generation is crucial for drug discovery and material design. While prior efforts focus on 3D diffusion models for their benefits in modeling continuous 3D conformers, they overlook the advantages of 1D SELFIES-based Language Models (LMs), which can generate 100% valid molecules and leverage the billion-scale 1D molecule datasets. To combine these advantages for 3D molecule generation, we propose a foundation model -- NExT-Mol: 3D Diffusion Meets 1D Language Modeling for 3D Molecule Generation. NExT-Mol uses an extensively pretrained molecule LM for 1D molecule generation, and subsequently predicts the generated molecule's 3D conformers with a 3D diffusion model. We enhance NExT-Mol's performance by scaling up the LM's model size, refining the diffusion neural architecture, and applying 1D to 3D transfer learning. Notably, our 1D molecule LM significantly outperforms baselines in distributional similarity while ensuring validity, and our 3D diffusion model achieves leading performances in conformer prediction. Given these improvements in 1D and 3D modeling, NExT-Mol achieves a 26% relative improvement in 3D FCD for de novo 3D generation on GEOM-DRUGS, and a 13% average relative gain for conditional 3D generation on QM9-2014. Our codes and pretrained checkpoints are available at https://github.com/acharkq/NExT-Mol.

The proposed method aims to approximate a solution of a fluid-fluid interaction problem in case of low viscosities. The nonlinear interface condition on the joint boundary allows for this problem to be viewed as a simplified version of the atmosphere-ocean coupling. Thus, the proposed method should be viewed as potentially applicable to air-sea coupled flows in turbulent regime. The method consists of two key ingredients. The geometric averaging approach is used for efficient and stable decoupling of the problem, which would allow for the usage of preexisting codes for the air and sea domain separately, as "black boxes". This is combined with the variational multiscale stabilization technique for treating flows at high Reynolds numbers. We prove the stability and accuracy of the method and provide several numerical tests to assess both the quantitative and qualitative features of the computed solution.

In recent years, Physics-Informed Neural Networks (PINNs) have emerged as a powerful and robust framework for solving nonlinear differential equations across a wide range of scientific and engineering disciplines, including biology, geophysics, astrophysics and fluid dynamics. In the PINN framework, the governing partial differential equations, along with initial and boundary conditions, are encoded directly into the loss function, enabling the network to learn solutions that are consistent with the underlying physics. In this work, we employ the PINN framework to solve the dimensionless Navier-Stokes equations for three two-dimensional incompressible, steady, laminar flow problems without using any labeled data. The boundary and initial conditions are enforced in a hard manner, ensuring they are satisfied exactly rather than penalized during training. We validate the PINN predicted velocity profiles, drag coefficients and pressure profiles against the conventional computational fluid dynamics (CFD) simulations for moderate to high values of Reynolds number (Re). It is observed that the PINN predictions show good agreement with the CFD results at lower Re. We also extend our analysis to a transient condition and find that our method is equally capable of simulating complex time-dependent flow dynamics. To quantitatively assess the accuracy, we compute the L_2 normalized error, which lies in the range O(10^{-4}) - O(10^{-1}) for our chosen case studies.

In this work, we introduce an efficient generation procedure to produce synthetic multi-modal datasets of fluid simulations. The procedure can reproduce the dynamics of fluid flows and allows for exploring and learning various properties of their complex behavior, from distinct perspectives and modalities. We employ our framework to generate a set of thoughtfully designed training datasets, which attempt to span specific fluid simulation scenarios in a meaningful way. The properties of our contributions are demonstrated by evaluating recently published algorithms for the neural fluid simulation and fluid inverse rendering tasks using our benchmark datasets. Our contribution aims to fulfill the community's need for standardized training data, fostering more reproducibile and robust research.

Recently, data-driven simulators based on graph neural networks have gained attention in modeling physical systems on unstructured meshes. However, they struggle with long-range dependencies in fluid flows, particularly in refined mesh regions. This challenge, known as the 'over-squashing' problem, hinders information propagation. While existing graph rewiring methods address this issue to some extent, they only consider graph topology, overlooking the underlying physical phenomena. We propose Physics-Informed Ollivier-Ricci Flow (PIORF), a novel rewiring method that combines physical correlations with graph topology. PIORF uses Ollivier-Ricci curvature (ORC) to identify bottleneck regions and connects these areas with nodes in high-velocity gradient nodes, enabling long-range interactions and mitigating over-squashing. Our approach is computationally efficient in rewiring edges and can scale to larger simulations. Experimental results on 3 fluid dynamics benchmark datasets show that PIORF consistently outperforms baseline models and existing rewiring methods, achieving up to 26.2 improvement.

The rapid evolution of large language models (LLMs) is transforming artificial intelligence into autonomous research partners, yet a critical gap persists in complex scientific domains such as combustion modeling. Here, practical AI assistance requires the seamless integration of domain literature knowledge with robust execution capabilities for expertise-intensive tools such as computational fluid dynamics (CFD) codes. To bridge this gap, we introduce FlamePilot, an LLM agent designed to empower combustion modeling research through automated and self-corrective CFD workflows. FlamePilot differentiates itself through an architecture that leverages atomic tools to ensure the robust setup and execution of complex simulations in both OpenFOAM and extended frameworks such as DeepFlame. The system is also capable of learning from scientific articles, extracting key information to guide the simulation from initial setup to optimized results. Validation on a public benchmark shows FlamePilot achieved a perfect 1.0 executability score and a 0.438 success rate, surpassing the prior best reported agent scores of 0.625 and 0.250, respectively. Furthermore, a detailed case study on Moderate or Intense Low-oxygen Dilution (MILD) combustion simulation demonstrates its efficacy as a collaborative research copilot, where FlamePilot autonomously translated a research paper into a configured simulation, conducted the simulation, post-processed the results, proposed evidence-based refinements, and managed a multi-step parameter study to convergence under minimal human intervention. By adopting a transparent and interpretable paradigm, FlamePilot establishes a foundational framework for AI-empowered combustion modeling, fostering a collaborative partnership where the agent manages workflow orchestration, freeing the researcher for high-level analysis.

Focusing on simulated dilute polymer solutions, this letter investigates the interactions between flow structures and organized polymer stress sheets for the steady arrowhead coherent structure in a two-dimensional periodic channel flow. Formulating the problem in a frame of reference moving with the arrowhead velocity, streamlines, which are also pathlines in this frame, enables the identification of two distinct topological regions linked to two stagnation points. The streamlines help connecting the spatial distribution of polymer stress within the sheets and the dynamics of polymers transported by the flow. Using stresslines, lines parallel to the eigenvectors of polymer stress, a novel formulation of the viscoelastic stress term in the momentum transport equation proposes a more intuitive interpretation of the relation between the curvature of the stresslines, and the variation of stress along these lines, with the local flow topology. An approximation of this formulation is shown to explain the pressure jump observed in the arrowhead structure as a function of the local curvature of the polymer stress sheet.

Foundation models have transformed machine learning for language and vision, but achieving comparable impact in physical simulation remains a challenge. Data heterogeneity and unstable long-term dynamics inhibit learning from sufficiently diverse dynamics, while varying resolutions and dimensionalities challenge efficient training on modern hardware. Through empirical and theoretical analysis, we incorporate new approaches to mitigate these obstacles, including a harmonic-analysis-based stabilization method, load-balanced distributed 2D and 3D training strategies, and compute-adaptive tokenization. Using these tools, we develop Walrus, a transformer-based foundation model developed primarily for fluid-like continuum dynamics. Walrus is pretrained on nineteen diverse scenarios spanning astrophysics, geoscience, rheology, plasma physics, acoustics, and classical fluids. Experiments show that Walrus outperforms prior foundation models on both short and long term prediction horizons on downstream tasks and across the breadth of pretraining data, while ablation studies confirm the value of our contributions to forecast stability, training throughput, and transfer performance over conventional approaches. Code and weights are released for community use.

We study the problem of the transformation of a given reactant species into an immiscible product species, as they flow through a chemically active porous medium. We derive the equation governing the evolution of the volume fraction of the species -- in a one-dimensional macroscopic description --, identify the relevant dimensionless numbers, and provide simple models for capillary pressure and relative permeabilities, which are quantities of crucial importance when tackling multiphase flows in porous media. We set the domain of validity of our models and discuss the importance of viscous coupling terms in the extended Darcy's law. We investigate numerically the steady regime and demonstrate that the spatial transformation rate of the species along the reactor is non-monotonous, as testified by the existence of an inflection point in the volume fraction profiles. We obtain the scaling of the location of this inflection point with the dimensionless lengths of the problem. Eventually, we provide key elements for optimization of the reactor.

Molecular dynamics (MD) simulation is a widely used technique to simulate molecular systems, most commonly at the all-atom resolution where equations of motion are integrated with timesteps on the order of femtoseconds (1fs=10^{-15}s). MD is often used to compute equilibrium properties, which requires sampling from an equilibrium distribution such as the Boltzmann distribution. However, many important processes, such as binding and folding, occur over timescales of milliseconds or beyond, and cannot be efficiently sampled with conventional MD. Furthermore, new MD simulations need to be performed for each molecular system studied. We present Timewarp, an enhanced sampling method which uses a normalising flow as a proposal distribution in a Markov chain Monte Carlo method targeting the Boltzmann distribution. The flow is trained offline on MD trajectories and learns to make large steps in time, simulating the molecular dynamics of 10^{5} - 10^{6}:fs. Crucially, Timewarp is transferable between molecular systems: once trained, we show that it generalises to unseen small peptides (2-4 amino acids) at all-atom resolution, exploring their metastable states and providing wall-clock acceleration of sampling compared to standard MD. Our method constitutes an important step towards general, transferable algorithms for accelerating MD.

We introduce (U)NFV, a modular neural network architecture that generalizes classical finite volume (FV) methods for solving hyperbolic conservation laws. Hyperbolic partial differential equations (PDEs) are challenging to solve, particularly conservation laws whose physically relevant solutions contain shocks and discontinuities. FV methods are widely used for their mathematical properties: convergence to entropy solutions, flow conservation, or total variation diminishing, but often lack accuracy and flexibility in complex settings. Neural Finite Volume addresses these limitations by learning update rules over extended spatial and temporal stencils while preserving conservation structure. It supports both supervised training on solution data (NFV) and unsupervised training via weak-form residual loss (UNFV). Applied to first-order conservation laws, (U)NFV achieves up to 10x lower error than Godunov's method, outperforms ENO/WENO, and rivals discontinuous Galerkin solvers with far less complexity. On traffic modeling problems, both from PDEs and from experimental highway data, (U)NFV captures nonlinear wave dynamics with significantly higher fidelity and scalability than traditional FV approaches.

The discovery of novel Ionic Liquids (ILs) is hindered by critical challenges in property prediction, including limited data, poor model accuracy, and fragmented workflows. Leveraging the power of Large Language Models (LLMs), we introduce AIonopedia, to the best of our knowledge, the first LLM agent for IL discovery. Powered by an LLM-augmented multimodal domain foundation model for ILs, AIonopedia enables accurate property predictions and incorporates a hierarchical search architecture for molecular screening and design. Trained and evaluated on a newly curated and comprehensive IL dataset, our model delivers superior performance. Complementing these results, evaluations on literature-reported systems indicate that the agent can perform effective IL modification. Moving beyond offline tests, the practical efficacy was further confirmed through real-world wet-lab validation, in which the agent demonstrated exceptional generalization capabilities on challenging out-of-distribution tasks, underscoring its ability to accelerate real-world IL discovery.

Catalysis at solid-liquid interfaces plays a central role in the advancement of energy storage and sustainable chemical production technologies. By enabling accurate, long-time scale simulations, machine learning (ML) models have the potential to accelerate the discovery of (electro)catalysts. While prior Open Catalyst datasets (OC20 and OC22) have advanced the field by providing large-scale density functional theory (DFT) data of adsorbates on surfaces at solid-gas interfaces, they do not capture the critical role of solvent and electrolyte effects at solid-liquid interfaces. To bridge this gap, we introduce the Open Catalyst 2025 (OC25) dataset, consisting of 7,801,261 calculations across 1,511,270 unique explicit solvent environments. OC25 constitutes the largest and most diverse solid-liquid interface dataset that is currently available and provides configurational and elemental diversity: spanning 88 elements, commonly used solvents/ions, varying solvent layers, and off-equilibrium sampling. State-of-the-art models trained on the OC25 dataset exhibit energy, force, and solvation energy errors as low as 0.1 eV, 0.015 eV/A, and 0.04 eV, respectively; significantly lower than than the recently released Universal Models for Atoms (UMA-OC20). Additionally, we discuss the impact of the quality of DFT-calculated forces on model training and performance. The dataset and accompanying baseline models are made openly available for the community. We anticipate the dataset to facilitate large length-scale and long-timescale simulations of catalytic transformations at solid-liquid interfaces, advancing molecular-level insights into functional interfaces and enabling the discovery of next-generation energy storage and conversion technologies.

A droplet impacting a deep fluid bath is as common as rain over the ocean. If the impact is sufficiently gentle, the mediating air layer remains intact, and the droplet may rebound completely from the interface. In this work, we experimentally investigate the role of translational bath motion on the bouncing to coalescence transition. Over a range of parameters, we find that the relative bath motion systematically decreases the normal Weber number required to transition from bouncing to merging. Direct numerical simulations demonstrate that the depression created during impact combined with the translational motion of the bath enhances the air layer drainage on the upstream side of the droplet, ultimately favoring coalescence. A simple geometric argument is presented that rationalizes the collapse of the experimental threshold data, extending what is known for the case of axisymmetric normal impacts to the more general 3D scenario of interest herein.

A viscosity-sensitive monomer consisting of a methacrylate-functionalized julolidone-based molecular rotor (MECVJ) was synthesized and used to obtain viscosity-sensitive polymers (poly(DMA-s-MECVJ)). The qualitative properties of the molecular rotor were preserved after its inclusion in the new polymer, in particular the effect of the viscosity of the surrounding medium on the fluorescence lifetime of the rotor. By grafting these polymers onto glass slides, viscosity-sensitive surfaces were obtained, showing good robustness in time after successive use and washing. As proof of concept, these surfaces were used to assemble a microfluidic chip capable of mapping viscosity of fluids flowing inside the channel.

Moist convection is a physical process where the latent heat released by condensation acts as a buoyancy source that can enhance or even trigger an overturning convective instability. Since the saturation temperature often decreases with height, condensation releases latent heat preferentially in regions of upflow. Due to this inhomogeneous heat source, moist convection may be more sensitive to changes in flow morphology, such as those induced by rotation, than dry Rayleigh-B\'enard convection. In order to study the effects of rotation on flows driven by latent heat release, we present a suite of numerical simulations that solve the Rainy-B\'enard equations (Vallis et al. 2019). We identify three morphological regimes: a cellular regime and a plume regime broadly analogous to those found in rotating Rayleigh B\'enard convection, and a novel funnel regime that lacks a clear analog within the regimes exhibited by dry convection. We measure energy fluxes through the system and report rotational scalings of the Reynolds and moist Nusselt numbers. We find that moist static energy transport, as measured by a moist Nusselt number, is significantly enhanced in the funnel regime without a corresponding enhancement in Reynolds number, indicating that this funnel regime produces structures with more favorable correlations between the temperature and vertical velocity.

Recent advances in diffusion models have shown remarkable potential in the conditional generation of novel molecules. These models can be guided in two ways: (i) explicitly, through additional features representing the condition, or (ii) implicitly, using a property predictor. However, training property predictors or conditional diffusion models requires an abundance of labeled data and is inherently challenging in real-world applications. We propose a novel approach that attenuates the limitations of acquiring large labeled datasets by leveraging domain knowledge from quantum chemistry as a non-differentiable oracle to guide an unconditional diffusion model. Instead of relying on neural networks, the oracle provides accurate guidance in the form of estimated gradients, allowing the diffusion process to sample from a conditional distribution specified by quantum chemistry. We show that this results in more precise conditional generation of novel and stable molecular structures. Our experiments demonstrate that our method: (1) significantly reduces atomic forces, enhancing the validity of generated molecules when used for stability optimization; (2) is compatible with both explicit and implicit guidance in diffusion models, enabling joint optimization of molecular properties and stability; and (3) generalizes effectively to molecular optimization tasks beyond stability optimization.

In recent years, applying deep learning to solve physics problems has attracted much attention. Data-driven deep learning methods produce fast numerical operators that can learn approximate solutions to the whole system of partial differential equations (i.e., surrogate modeling). Although these neural networks may have lower accuracy than traditional numerical methods, they, once trained, are orders of magnitude faster at inference. Hence, one crucial feature is that these operators can generalize to unseen PDE parameters without expensive re-training.In this paper, we construct CFDBench, a benchmark tailored for evaluating the generalization ability of neural operators after training in computational fluid dynamics (CFD) problems. It features four classic CFD problems: lid-driven cavity flow, laminar boundary layer flow in circular tubes, dam flows through the steps, and periodic Karman vortex street. The data contains a total of 302K frames of velocity and pressure fields, involving 739 cases with different operating condition parameters, generated with numerical methods. We evaluate the effectiveness of popular neural operators including feed-forward networks, DeepONet, FNO, U-Net, etc. on CFDBnech by predicting flows with non-periodic boundary conditions, fluid properties, and flow domain shapes that are not seen during training. Appropriate modifications were made to apply popular deep neural networks to CFDBench and enable the accommodation of more changing inputs. Empirical results on CFDBench show many baseline models have errors as high as 300% in some problems, and severe error accumulation when performing autoregressive inference. CFDBench facilitates a more comprehensive comparison between different neural operators for CFD compared to existing benchmarks.

Deep reinforcement learning (DRL) has shown significant promise for uncovering sophisticated control policies that interact in environments with complicated dynamics, such as stabilizing the magnetohydrodynamics of a tokamak fusion reactor or minimizing the drag force exerted on an object in a fluid flow. However, these algorithms require an abundance of training examples and may become prohibitively expensive for many applications. In addition, the reliance on deep neural networks often results in an uninterpretable, black-box policy that may be too computationally expensive to use with certain embedded systems. Recent advances in sparse dictionary learning, such as the sparse identification of nonlinear dynamics (SINDy), have shown promise for creating efficient and interpretable data-driven models in the low-data regime. In this work we introduce SINDy-RL, a unifying framework for combining SINDy and DRL to create efficient, interpretable, and trustworthy representations of the dynamics model, reward function, and control policy. We demonstrate the effectiveness of our approaches on benchmark control environments and challenging fluids problems. SINDy-RL achieves comparable performance to state-of-the-art DRL algorithms using significantly fewer interactions in the environment and results in an interpretable control policy orders of magnitude smaller than a deep neural network policy.

Using absorbance measurements through a Couette cell containing an emulsion of buoyant droplets, volume fraction profiles are measured at various shear rates. These viscous resuspension experiments allow a direct determination of the normal stress in the vorticity direction in connection with the suspension balance model that has been developed for suspensions of solid particles. The results unambigously show that the normal viscosity responsible for the shear-induced migration of the droplets is independant on the capillary number, implying that particle deformation does not play a great role. It is similar to that of rigid particles at volume fractions below 40\% but much smaller at higher ones.

Molecular dynamics (MD) provides insights into atomic-scale processes by integrating over time the equations that describe the motion of atoms under the action of interatomic forces. Machine learning models have substantially accelerated MD by providing inexpensive predictions of the forces, but they remain constrained to minuscule time integration steps, which are required by the fast time scale of atomic motion. In this work, we propose FlashMD, a method to predict the evolution of positions and momenta over strides that are between one and two orders of magnitude longer than typical MD time steps. We incorporate considerations on the mathematical and physical properties of Hamiltonian dynamics in the architecture, generalize the approach to allow the simulation of any thermodynamic ensemble, and carefully assess the possible failure modes of such a long-stride MD approach. We validate FlashMD's accuracy in reproducing equilibrium and time-dependent properties, using both system-specific and general-purpose models, extending the ability of MD simulation to reach the long time scales needed to model microscopic processes of high scientific and technological relevance.

Molecular dynamics (MD) simulations are essential tools for unraveling atomistic insights into the structure and dynamics of condensed-phase systems. However, the universal and accurate prediction of macroscopic properties from ab initio calculations remains a significant challenge, often hindered by the trade-off between computational cost and simulation accuracy. Here, we present ByteFF-Pol, a graph neural network (GNN)-parameterized polarizable force field, trained exclusively on high-level quantum mechanics (QM) data. Leveraging physically-motivated force field forms and training strategies, ByteFF-Pol exhibits exceptional performance in predicting thermodynamic and transport properties for a wide range of small-molecule liquids and electrolytes, outperforming state-of-the-art (SOTA) classical and machine learning force fields. The zero-shot prediction capability of ByteFF-Pol bridges the gap between microscopic QM calculations and macroscopic liquid properties, enabling the exploration of previously intractable chemical spaces. This advancement holds transformative potential for applications such as electrolyte design and custom-tailored solvent, representing a pivotal step toward data-driven materials discovery.

Rayleigh-B\'enard convection (RBC) is a recurrent phenomenon in several industrial and geoscience flows and a well-studied system from a fundamental fluid-mechanics viewpoint. However, controlling RBC, for example by modulating the spatial distribution of the bottom-plate heating in the canonical RBC configuration, remains a challenging topic for classical control-theory methods. In the present work, we apply deep reinforcement learning (DRL) for controlling RBC. We show that effective RBC control can be obtained by leveraging invariant multi-agent reinforcement learning (MARL), which takes advantage of the locality and translational invariance inherent to RBC flows inside wide channels. The MARL framework applied to RBC allows for an increase in the number of control segments without encountering the curse of dimensionality that would result from a naive increase in the DRL action-size dimension. This is made possible by the MARL ability for re-using the knowledge generated in different parts of the RBC domain. We show in a case study that MARL DRL is able to discover an advanced control strategy that destabilizes the spontaneous RBC double-cell pattern, changes the topology of RBC by coalescing adjacent convection cells, and actively controls the resulting coalesced cell to bring it to a new stable configuration. This modified flow configuration results in reduced convective heat transfer, which is beneficial in several industrial processes. Therefore, our work both shows the potential of MARL DRL for controlling large RBC systems, as well as demonstrates the possibility for DRL to discover strategies that move the RBC configuration between different topological configurations, yielding desirable heat-transfer characteristics. These results are useful for both gaining further understanding of the intrinsic properties of RBC, as well as for developing industrial applications.

The nonlinear rheology of a soft glassy material is captured by its constitutive relation, shear stress vs shear rate, which is most generally obtained by sweeping up or down the shear rate over a finite temporal window. For a huge amount of complex fluids, the up and down sweeps do not superimpose and define a rheological hysteresis loop. By means of extensive rheometry coupled to time-resolved velocimetry, we unravel the local scenario involved in rheological hysteresis for various types of well-studied soft materials. We introduce two observables that quantify the hysteresis in macroscopic rheology and local velocimetry respectively, as a function of the sweep rate δt^{-1}. Strikingly, both observables present a robust maximum with δt, which defines a single material-dependent timescale that grows continuously from vanishingly small values in simple yield stress fluids to large values for strongly time-dependent materials. In line with recent theoretical arguments, these experimental results hint at a universal timescale-based framework for soft glassy materials, where inhomogeneous flows characterized by shear bands and/or pluglike flow play a central role.

Large Language Models (LLMs) are reshaping many aspects of materials science and chemistry research, enabling advances in molecular property prediction, materials design, scientific automation, knowledge extraction, and more. Recent developments demonstrate that the latest class of models are able to integrate structured and unstructured data, assist in hypothesis generation, and streamline research workflows. To explore the frontier of LLM capabilities across the research lifecycle, we review applications of LLMs through 34 total projects developed during the second annual Large Language Model Hackathon for Applications in Materials Science and Chemistry, a global hybrid event. These projects spanned seven key research areas: (1) molecular and material property prediction, (2) molecular and material design, (3) automation and novel interfaces, (4) scientific communication and education, (5) research data management and automation, (6) hypothesis generation and evaluation, and (7) knowledge extraction and reasoning from the scientific literature. Collectively, these applications illustrate how LLMs serve as versatile predictive models, platforms for rapid prototyping of domain-specific tools, and much more. In particular, improvements in both open source and proprietary LLM performance through the addition of reasoning, additional training data, and new techniques have expanded effectiveness, particularly in low-data environments and interdisciplinary research. As LLMs continue to improve, their integration into scientific workflows presents both new opportunities and new challenges, requiring ongoing exploration, continued refinement, and further research to address reliability, interpretability, and reproducibility.

Modeling the time-dependent evolution of electron density is essential for understanding quantum mechanical behaviors of condensed matter and enabling predictive simulations in spectroscopy, photochemistry, and ultrafast science. Yet, while machine learning methods have advanced static density prediction, modeling its spatiotemporal dynamics remains largely unexplored. In this work, we introduce a generative framework that combines a 3D convolutional autoencoder with a latent diffusion model (LDM) to learn electron density trajectories from ab-initio molecular dynamics (AIMD) simulations. Our method encodes electron densities into a compact latent space and predicts their future states by sampling from the learned conditional distribution, enabling stable long-horizon rollouts without drift or collapse. To preserve statistical fidelity, we incorporate a scaled Jensen-Shannon divergence regularization that aligns generated and reference density distributions. On AIMD trajectories of liquid lithium at 800 K, our model accurately captures both the spatial correlations and the log-normal-like statistical structure of the density. The proposed framework has the potential to accelerate the simulation of quantum dynamics and overcome key challenges faced by current spatiotemporal machine learning methods as surrogates of quantum mechanical simulators.

In this paper, we develop and implement an efficient asymptotic-preserving (AP) scheme to solve the gas mixture of Boltzmann equations under the disparate mass scaling relevant to the so-called "epochal relaxation" phenomenon. The disparity in molecular masses, ranging across several orders of magnitude, leads to significant challenges in both the evaluation of collision operators and the designing of time-stepping schemes to capture the multi-scale nature of the dynamics. A direct implementation of the spectral method faces prohibitive computational costs as the mass ratio increases due to the need to resolve vastly different thermal velocities. Unlike [I. M. Gamba, S. Jin, and L. Liu, Commun. Math. Sci., 17 (2019), pp. 1257-1289], we propose an alternative approach based on proper truncation of asymptotic expansions of the collision operators, which significantly reduces the computational complexity and works well for small varepsilon. By incorporating the separation of three time scales in the model's relaxation process [P. Degond and B. Lucquin-Desreux, Math. Models Methods Appl. Sci., 6 (1996), pp. 405-436], we design an AP scheme that captures the specific dynamics of the disparate mass model while maintaining computational efficiency. Numerical experiments demonstrate the effectiveness of the proposed scheme in handling large mass ratios of heavy and light species, as well as capturing the epochal relaxation phenomenon.

Physics-Informed machine learning models have recently emerged with some interesting and unique features that can be applied to reservoir engineering. In particular, physics-informed neural networks (PINN) leverage the fact that neural networks are a type of universal function approximators that can embed the knowledge of any physical laws that govern a given data-set in the learning process, and can be described by partial differential equations. The transient diffusivity equation is a fundamental equation in reservoir engineering and the general solution to this equation forms the basis for Pressure Transient Analysis (PTA). The diffusivity equation is derived by combining three physical principles, the continuity equation, Darcy's equation, and the equation of state for a slightly compressible liquid. Obtaining general solutions to this equation is imperative to understand flow regimes in porous media. Analytical solutions of the transient diffusivity equation are usually hard to obtain due to the stiff nature of the equation caused by the steep gradients of the pressure near the well. In this work we apply physics-informed neural networks to the one and two dimensional diffusivity equation and demonstrate that decomposing the space domain into very few subdomains can overcome the stiffness problem of the equation. Additionally, we demonstrate that the inverse capabilities of PINNs can estimate missing physics such as permeability and distance from sealing boundary similar to buildup tests without shutting in the well.

Marine oil spills pose grave environmental and economic risks, threatening marine ecosystems, coastlines, and dependent industries. Predicting and managing oil spill trajectories is highly complex, due to the interplay of physical, chemical, and environmental factors such as wind, currents, and temperature, which makes timely and effective response challenging. Accurate real-time trajectory forecasting and coordinated mitigation are vital for minimizing the impact of these disasters. This study introduces an integrated framework combining a multi-agent swarm robotics system built on the MOOS-IvP platform with Liquid Time-Constant Neural Networks (LTCNs). The proposed system fuses adaptive machine learning with autonomous marine robotics, enabling real-time prediction, dynamic tracking, and rapid response to evolving oil spills. By leveraging LTCNs--well-suited for modeling complex, time-dependent processes--the framework achieves real-time, high-accuracy forecasts of spill movement. Swarm intelligence enables decentralized, scalable, and resilient decision-making among robot agents, enhancing collective monitoring and containment efforts. Our approach was validated using data from the Deepwater Horizon spill, where the LTC-RK4 model achieved 0.96 spatial accuracy, surpassing LSTM approaches by 23%. The integration of advanced neural modeling with autonomous, coordinated robotics demonstrates substantial improvements in prediction precision, flexibility, and operational scalability. Ultimately, this research advances the state-of-the-art for sustainable, autonomous oil spill management and environmental protection by enhancing both trajectory prediction and response coordination.

Hypothesis: Bacterial contamination of surfaces poses a major threat to public health. Designing effective antibacterial or self-cleaning surfaces requires understanding how bacteria-laden droplets interact with solid substrates and how readily they can be removed. We hypothesize that bacterial motility critically influences the early-stage surface interaction (i.e., surface adhesion) of bacteria-laden droplets, which cannot be captured by conventional contact angle goniometry. Experiments: Sessile droplets containing live and dead Escherichia coli (E. coli) were studied to probe their wetting and interfacial behavior. Contact angle goniometry was used to probe dynamic wetting, while a cantilever-deflection-based method was used to quantify adhesion. Internal flow dynamics were visualized using micro-particle image velocimetry (PIV) and analyzed statistically. Complementary sliding experiments on moderately wettable substrates were performed to assess contact line mobility under tilt. Findings: Despite lower surface tension, droplets containing live bacteria exhibited lower surface adhesion forces than their dead counterparts, with adhesion further decreasing at higher bacterial concentrations. Micro-PIV revealed that flagellated live E. coli actively resist evaporation-driven capillary flow via upstream migration, while at higher concentrations, collective dynamics emerge, producing spatially coherent bacterial motion despite temporal variability. These coordinated flows disrupt passive transport and promote depinning of the contact line, thereby reducing adhesion. Sliding experiments confirmed enhanced contact line mobility and frequent stick-slip motion in live droplets, even with lower receding contact angles and higher hysteresis. These findings provide mechanistic insight into droplet retention, informing the design of self-cleaning/antifouling surfaces.

Modeling the mechanics of fluid in complex scenes is vital to applications in design, graphics, and robotics. Learning-based methods provide fast and differentiable fluid simulators, however most prior work is unable to accurately model how fluids interact with genuinely novel surfaces not seen during training. We introduce SURFSUP, a framework that represents objects implicitly using signed distance functions (SDFs), rather than an explicit representation of meshes or particles. This continuous representation of geometry enables more accurate simulation of fluid-object interactions over long time periods while simultaneously making computation more efficient. Moreover, SURFSUP trained on simple shape primitives generalizes considerably out-of-distribution, even to complex real-world scenes and objects. Finally, we show we can invert our model to design simple objects to manipulate fluid flow.

In the last decade many research efforts have been focused on understanding the rheology of disordered materials, and several theoretical predictions have been put forward regarding their yielding behavior. Nevertheless, not many experiments nor molecular dynamics simulations were dedicated to testing those theoretical predictions. Here we use computer simulations to study the yielding transition under two different loading schemes: standard simple shear dynamics, and self-propelled, dense active systems. In the active systems a yielding transition is observed as expected, when the self-propulsion is increased. However, the range of self-propulsions in which a pure liquid regime exist appears to vanish upon approaching the so-called "jamming point" at which solidity of soft-sphere packings is lost. Such an "active yielding" transition shares similarities with the generic yielding transition for shear flows. A Herschel-Bulkley law is observed in both loading scenarios, with a clear difference in the critical scaling exponents between the two, suggesting the existent of different universality classes for the yielding transition under different driving conditions. In addition, we present direct measurements of length and time scales for both driving scenarios. A comparison with theoretical predictions from recent literature reveals poor agreement with our numerical results.

Latent heat thermal energy storage (LHTES) systems are compelling candidates for energy storage, primarily owing to their high storage density. Improving their performance is crucial for developing the next-generation efficient and cost effective devices. Topology optimization (TO) has emerged as a powerful computational tool to design LHTES systems by optimally distributing a high-conductivity material (HCM) and a phase change material (PCM). However, conventional TO typically limits to optimizing the geometry for a fixed, pre-selected materials. This approach does not leverage the large and expanding databases of novel materials. Consequently, the co-design of material and geometry for LHTES remains a challenge and unexplored. To address this limitation, we present an automated design framework for the concurrent optimization of material choice and topology. A key challenge is the discrete nature of material selection, which is incompatible with the gradient-based methods used for TO. We overcome this by using a data-driven variational autoencoder (VAE) to project discrete material databases for both the HCM and PCM onto continuous and differentiable latent spaces. These continuous material representations are integrated into an end-to-end differentiable, transient nonlinear finite-element solver that accounts for phase change. We demonstrate this framework on a problem aimed at maximizing the discharged energy within a specified time, subject to cost constraints. The effectiveness of the proposed method is validated through several illustrative examples.

Surface bubbles are an abundant source of aerosols, with important implications for climate processes. In this context, we investigate the stability and thinning dynamics of soap films under effective gravity fields. Experiments are performed using a centrifugal thin-film balance capable of generating accelerations from 0.2 up to 100 times standard gravity, combined with thin-film interferometry to obtain time-resolved thickness maps. Across all experimental conditions, the drainage dynamics are shown to be governed by capillary suction and marginal regeneration-a mechanism in which thick regions of the film are continuously replaced by thin film elements (TFEs) formed at the meniscus. We consistently recover a thickness ratio of 0.8 - 0.9 between the TFEs and the adjacent film, in agreement with previous observations under standard gravity. The measured thinning rates also follow the predicted scaling laws. We identified that gravity has three distinct effects: (i) it induces a strong stretching of the initial film, extending well beyond the linear-elastic regime; (ii) it controls the meniscus size, and thereby the amplitude of the capillary suction and the drainage rate; and (iii) it reveals an inertia-to-viscous transition in the motion of TFEs within the film. These results are supported by theoretical modeling and highlight the robustness of marginal regeneration and capillary-driven drainage under extreme gravity conditions.

Artificially synthesized Janus particles have tremendous prospective as in-vivo drug-delivery agents due to the possibility of self-propulsion by external stimuli. Here we report the first ever computational study of translational and rotational motion of self-propelled Janus tracers in a het- erogeneous polymeric environment. The presence of polymers makes the translational mean square displacement (MSD) of the Janus tracer to grow very slowly as compared to that of a free Janus tracer, but surprisingly the mean square angular displacement (MSAD) is significantly increased as observed in a recent experiment. Moreover, with the increasing propulsion velocity, MSAD grows even faster. However, when the repulsive polymers are replaced with polymers with sticky zones, MSD and MSAD both show sharp decline.