Pretrained Joint Predictions for Scalable Batch Bayesian Optimization of Molecular Designs. - Miles Wang-Henderson; Benjamin Kaufman; Edward C. Williams; Ryan Pederson; Matteo Rossi; Owen Howell 002; Carl Underkoffler; Narbe Mardirossian; John Parkhill (CoRR, 2025)

TerraBind: Fast and Accurate Binding Affinity Prediction through Coarse Structural Representations. - Matteo Rossi; Ryan Pederson; Miles Wang-Henderson; Benjamin Kaufman; Edward C. Williams; Carl Underkoffler; Owen Howell 002; Adrian Layer; Stephan Thaler; Narbe Mardirossian; John Parkhill (CoRR, 2026)