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.LG2025
ToxBench: A Binding Affinity Prediction Benchmark with AB-FEP-Calculated Labels for Human Estrogen Receptor Alpha
Meng Liu, Karl Leswing, Simon K. S. Chu +19
Protein-ligand binding affinity prediction is essential for drug discovery and toxicity assessment. While machine learning (ML) promises fast and accurate predictions, its progress…