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cs.LG2025
Functional Groups are All you Need for Chemically Interpretable Molecular Property Prediction
Roshan Balaji, Joe Bobby, Nirav Pravinbhai Bhatt
Molecular property prediction using deep learning (DL) models has accelerated drug and materials discovery, but the resulting DL models often lack interpretability, hindering their…
cs.LG2025★ 1 cited
A Large Scale Investigation of Scaling Limits in Chemical Language Models
Kamran Chitsaz, Roshan Balaji, Quentin Fournier +2
Chemical Language Models (CLMs) are increasingly used in de novo drug design, driven by recent growth in model scale, compute, and dataset size. However, the relationship between d…