3 papers
cs.LG2026
USE: Uncertainty Structure Estimation for Robust Semi-Supervised Learning
Tsao-Lun Chen, Chien-Liang Liu, Tzu-Ming Harry Hsu +4
In this study, a novel idea, Uncertainty Structure Estimation (USE), a lightweight, algorithm-agnostic procedure that emphasizes the often-overlooked role of unlabeled data quality…
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…