3 papers
q-bio.QM2026
Fold-CP: A Context Parallelism Framework for Biomolecular Modeling
Dejun Lin, Simon Chu, Vishanth Iyer +35
Understanding cellular machinery requires atomic-scale reconstruction of large biomolecular assemblies. However, predicting the structures of these systems has been constrained by…
cs.LG2025
BioNeMo Framework: a modular, high-performance library for AI model development in drug discovery
Peter St. John, Dejun Lin, Polina Binder +89
Artificial Intelligence models encoding biology and chemistry are opening new routes to high-throughput and high-quality in-silico drug development. However, their training increas…
cs.DC2025
Optimizing Data Distribution and Kernel Performance for Efficient Training of Chemistry Foundation Models: A Case Study with MACE
Jesun Firoz, Franco Pellegrini, Mario Geiger +17
Chemistry Foundation Models (CFMs) that leverage Graph Neural Networks (GNNs) operating on 3D molecular graph structures are becoming indispensable tools for computational chemists…