PaperA Small Step Toward Generalizability: Training a Machine Learning Scoring Function for Structure-Based Virtual ScreeningJack Scantlebury, Lucy Vost, et al.J. Chem. Inf. Model.
PaperMechanistic Influence of Nanometer Length-Scale Surface Chemistry on DNA HybridizationPayel Das, Sufi ZafarACS Nano
PaperLarge-scale chemical language representations capture molecular structure and propertiesJerret Ross, Brian Belgodere, et al.Nature Machine Intelligence
Conference paperBoundary Exploration for Bayesian Optimization With Unknown Physical ConstraintsYunsheng Tian, Ane Zuniga, et al.ICML 2024
