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Jun 18

SupraBench: A Benchmark for Supramolecular Chemistry

Supramolecular chemistry, which includes the study of non-covalent host-guest assemblies, has advanced various applications. However, designing host-guest systems remains time-consuming, requiring days of dry-lab verification per candidate pair. Although LLMs have emerged as a fast alternative with strong performance on molecular binding tasks, no benchmark currently systematically evaluates LLMs for host-guest reasoning across fundamental supramolecular chemistry tasks, e.g., binding affinity prediction. To this end, we collaborate with domain experts to release the first Supramolecular Benchmark, called SupraBench, to evaluate LLMs in chemistry reasoning. Specifically, we design four fundamental tasks, i.e., binding affinity prediction, top-binder selection, solvent identification, and host-guest description, plus an auxiliary vision-based task for molecular identification. We also release SupraPMC, a curated 16M-token corpus of Supramolecular chemistry articles distilled from Europe PMC, to support the adaptation to the supramolecular domain. We benchmark a broad range of open and proprietary LLMs and find that LLMs leave substantial headroom across all tasks. Domain adaptation pretraining over SupraPMC transfers cleanly to in-distribution regression but trades off against strict letter-format output. Moreover, the difficulty profile differs sharply across task families, revealing distinct failure modes that indicate specific gaps in current supramolecular chemistry reasoning. Our source codes and benchmark datasets are available at https://github.com/Tianyi-Billy-Ma/SupraBench.

  • 9 authors
·
Jun 10

The FRB20190520B Sightline Intersects Foreground Galaxy Clusters

The repeating fast radio burst FRB20190520B is an anomaly of the FRB population thanks to its high dispersion measure (DM=1205,pc/cc) despite its low redshift of z_frb=0.241. This excess has been attributed to a large host contribution of DM_{host}approx 900,pc/cc, far larger than any other known FRB. In this paper, we describe spectroscopic observations of the FRB20190520B field obtained as part of the FLIMFLAM survey, which yielded 701 galaxy redshifts in the field. We find multiple foreground galaxy groups and clusters, for which we then estimated halo masses by comparing their richness with numerical simulations. We discover two separate M_{halo} >10^{14},M_odot galaxy clusters, at z=0.1867 and z=0.2170, respectively, that are directly intersected by the FRB sightline within their characteristic halo radius . Subtracting off their estimated DM contributions as well that of the diffuse intergalactic medium, we estimate a host contribution of DM_{host}=430^{+140}_{-220},pc/cc or DM_{host}=280^{+140}_{-170},pc/cc (observed frame) depending on whether we assume the halo gas extends to r_{200} or 2times r_{200}. This significantly smaller DM_{host} -- no longer the largest known value -- is now consistent with Halpha emission measures of the host galaxy without invoking unusually high gas temperatures. Combined with the observed FRB scattering timescale, we estimate the turbulent fluctuation and geometric amplification factor of the scattering layer to be F Gapprox4.5 - 11,(pc^2;km)^{-1/3}, suggesting most of the gas is close to the FRB host. This result illustrates the importance of incorporating foreground data for FRB analyses, both for understanding the nature of FRBs and to realize their potential as a cosmological probe.

  • 10 authors
·
Jun 8, 2023

Utilizing localized fast radio bursts to constrain their progenitors and the expansion history of the Universe

Fast radio bursts (FRBs) are increasingly being used for cosmological applications such as measuring the Hubble constant and baryon abundance. The increasing number of localized FRBs and precise measurement of dispersion measure (DM) make them a suitable probe for such an approach. We use a sample of 110 localized FRBs as well as a small sub-sample of 24 FRBs with scattering timescale measurements or limits. We infer the Hubble constant (H_0) and the DM distribution of the host galaxies simultaneously by fitting our model to the FRB DM measurements. With current data, our results are in agreement with both high and low redshift measurements of H_0, obtained using Cosmic Microwave Background (CMB) and Type Ia supernovae data respectively. We project that with about 200 localized FRBs, we would be in a position to distinguish between the two scenarios at 4sigma confidence. In addition, the host DM is expected to be related to star formation in the host galaxy and the stellar age of the progenitors. We show that young progenitors with an age of less than 1 Myr are consistent with our inferred distribution of host DM at 95 percent confidence. These young sources may be associated with long scatter broadening times and large DM from their source environments. Indeed, we find that scatter broadening times of FRBs are inconsistent with the Milky Way ISM, but at the same time, do not appear to be strongly correlated with the FRBs' redshift or with the SFR or stellar mass of their host galaxies. This suggests that scattering is dominated by the immediate environment of the sources.

  • 2 authors
·
Mar 11, 2025