arXiv Machine Learning
Aug 20

Monroe: A Molecular Foundation Model for In-Context Probabilistic Inference

Monroe is a new molecular foundation model that improves upon existing models by pre‑training on over 81 million molecules from the PM6 quantum chemistry dataset, enhancing stereochemistry representation, and introducing novel training losses such as conformer denoising and embedding decorrelation. It also incorporates a prior‑data‑fitted model (TabPFN) for downstream in‑context prediction and demonstrates superior performance on Polaris benchmarks and activity cliff tests. Ablation studies show that the PFN‑based downstream approach can upgrade other models, producing state‑of‑the‑art variants MiniMol_PFN and CheMeleon_PFN.

By Blazej Banaszewski, Andrew W. Fitzgibbon
arXiv Machine Learning
Jun 5

MolE-RAG: Molecular Structure-Enhanced Retrieval-Augmented Generation for Chemistry

arXiv:2606. 05693v1 Announce Type: new Abstract: Large language models (LLMs) have shown promise for molecular property prediction, but their ability to reason over chemical structures remains limited, as molecular representations such as SMILES differ substantially from the natural language on which LLMs are primarily trained.

By Joey Chan, Wonbin Kweon, Ashley Shin, Niharika Bhattacharjee, Pengcheng Jiang, Yue Guo, Jiawei Han
arXiv AI
Aug 19

Domain-Adapted Molecular Language Models for Efficient Search of Make-on-Demand Libraries

The study evaluates four pretrained molecular language models on six virtual libraries covering drug discovery, organic materials, and catalysis. It finds that native embeddings vary widely in performance, while molecular fingerprints remain consistently strong. Fine‑tuning the models on library‑specific data markedly improves sample efficiency, with several adapted encoders outperforming others across all tasks.

By Henrik Wille, Luis-Finley Sch\"utz, Felix Strieth-Kalthoff