chemistry

Message Passing Neural Networks for Molecule Property Prediction

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natural language to chemical modeling and property prediction

Language-interfaced fine-tuning for chemistry

ICLR 2026 | ChemEval: 4-level, 13-dimension, 62-task text/multimodal chemistry benchmark for evaluating LLMs and MLLMs.

Probing the limitations of multimodal language models for chemistry and materials research