1.2k citations · 1.3k across the 5 of their papers we have counts for
5 papers
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…
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…
Novel algorithms and high-performance cloud computing enable efficient fully quantum mechanical protein-ligand scoring
Narbe Mardirossian, Yuhang Wang, David A. Pearlman +2
Ranking the binding of small molecules to protein receptors through physics-based computation remains challenging. Though inroads have been made using free energy methods, these fa…
Recent developments in the PySCF program package
Qiming Sun, Xing Zhang, Samragni Banerjee +46
PYSCF is a Python-based general-purpose electronic structure platform that both supports first-principles simulations of molecules and solids, as well as accelerates the developmen…
Lowering of the complexity of quantum chemistry methods by choice of representation
Narbe Mardirossian, James D. McClain, Garnet Kin-Lic Chan
The complexity of the standard hierarchy of quantum chemistry methods is not invariant to the choice of representation. This work explores how the scaling of common quantum chemist…