2 papers
cs.LG2026
HiRes: Inspectable Precedent Memory for Reaction Condition Recommendation
Shreyas Vinaya Sathyanarayana, Raja Sekhar Pappala, Deepak Warrier
Reaction condition recommendation sits immediately after retrosynthetic disconnection selection, and in practice, chemists require both accurate predictions and the precedents that…
cs.LG2026
Chem-GMNet: A Sphere-Native Geometric Transformer for Molecular Property Prediction
Deepak Warrier, Raja Sekhar Pappala
Modern SMILES-based chemical language models obtain strong MoleculeNet performance by treating SMILES as generic text and compensating with multi-million-molecule self-supervised p…