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cs.LG2026
TerraBind: Fast and Accurate Binding Affinity Prediction through Coarse Structural Representations
Matteo Rossi, Ryan Pederson, Miles Wang-Henderson +8
We present TerraBind, a foundation model for protein-ligand structure and binding affinity prediction that achieves 26-fold faster inference than state-of-the-art methods while imp…
cs.LG2025
Pretrained Joint Predictions for Scalable Batch Bayesian Optimization of Molecular Designs
Miles Wang-Henderson, Benjamin Kaufman, Edward Williams +6
Batched synthesis and testing of molecular designs is the key bottleneck of drug development. There has been great interest in leveraging biomolecular foundation models as surrogat…