Michael Bailey

Saeed Moayedpour, Alejandro Corrochano-Navarro, Faryad Sahneh et al.

Large Language Models (LLMs) have demonstrated great performance in few-shot In-Context Learning (ICL) for a variety of generative and discriminative chemical design tasks. The newly expanded context windows of LLMs can further improve ICL capabilities for molecular inverse design and lead optimization. To take full advantage of these capabilities we developed a new semi-supervised learning method that overcomes the lack of experimental data available for many-shot ICL. Our approach involves iterative inclusion of LLM generated molecules with high predicted performance, along with experimental data. We further integrated our method in a multi-modal LLM which allows for the interactive modification of generated molecular structures using text instructions. As we show, the new method greatly improves upon existing ICL methods for molecular design while being accessible and easy to use for scientists.

Jonathan Broadbent, Michael Bailey, Mingxuan Li et al.

Accurate prediction of small molecule solubility using material-sparing approaches is critical for accelerating synthesis and process optimization, yet experimental measurement is costly and many learning approaches either depend on quantumderived descriptors or offer limited interpretability. We introduce Solvaformer, a geometry-aware graph transformer that models solutions as multiple molecules with independent SE(3) symmetries. The architecture combines intramolecular SE(3)-equivariant attention with intermolecular scalar attention, enabling cross-molecular communication without imposing spurious relative geometry. We train Solvaformer in a multi-task setting to predict both solubility (log S) and solvation free energy, using an alternating-batch regimen that trains on quantum-mechanical data (CombiSolv-QM) and on experimental measurements (BigSolDB 2.0). Solvaformer attains the strongest overall performance among the learned models and approaches a DFT-assisted gradient-boosting baseline, while outperforming an EquiformerV2 ablation and sequence-based alternatives. In addition, token-level attention produces chemically coherent attributions: case studies recover known intra- vs. inter-molecular hydrogen-bonding patterns that govern solubility differences in positional isomers. Taken together, Solvaformer provides an accurate, scalable, and interpretable approach to solution-phase property prediction by uniting geometric inductive bias with a mixed dataset training strategy on complementary computational and experimental data.

Shuangbao Paul Wang, Lucas Yang, Rahouane Chouchane et al.

In this study, we apply machine learning and software engineering in analyzing air pollution levels in City of Baltimore. The data model was fed with three primary data sources: 1) a biased method of estimating insurance risk used by homeowners loan corporation, 2) demographics of Baltimore residents, and 3) census data estimate of NO2 and PM2.5 concentrations. The dataset covers 650,643 Baltimore residents in 44.7 million residents in 202 major cities in US. The results show that air pollution levels have a clear association with the biased insurance estimating method. Great disparities present in NO2 level between more desirable and low income blocks. Similar disparities exist in air pollution level between residents' ethnicity. As Baltimore population consists of a greater proportion of people of color, the finding reveals how decades old policies has continued to discriminate and affect quality of life of Baltimore citizens today.

Deepak Kumar, Patrick Gage Kelley, Sunny Consolvo et al.

In this work, we demonstrate how existing classifiers for identifying toxic comments online fail to generalize to the diverse concerns of Internet users. We survey 17,280 participants to understand how user expectations for what constitutes toxic content differ across demographics, beliefs, and personal experiences. We find that groups historically at-risk of harassment - such as people who identify as LGBTQ+ or young adults - are more likely to to flag a random comment drawn from Reddit, Twitter, or 4chan as toxic, as are people who have personally experienced harassment in the past. Based on our findings, we show how current one-size-fits-all toxicity classification algorithms, like the Perspective API from Jigsaw, can improve in accuracy by 86% on average through personalized model tuning. Ultimately, we highlight current pitfalls and new design directions that can improve the equity and efficacy of toxic content classifiers for all users.