85 citations · 85 across the 4 of their papers we have counts for
4 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…
Link prediction with swarms of chiral quantum walks
Gaia Forghieri, Viacheslav Dubovitskii, Matteo A. C. Rossi +1
Reconstructing protein-protein interaction networks is a central challenge in network medicine, often addressed using link prediction algorithms. Recent studies suggest that quantu…
Quantum-centric Supercomputing for Materials Science: A Perspective on Challenges and Future Directions
Yuri Alexeev, Maximilian Amsler, Paul Baity +124
Computational models are an essential tool for the design, characterization, and discovery of novel materials. Hard computational tasks in materials science stretch the limits of e…