2 papers
q-bio.QM2025
Learning the Language of Protein Structure
Benoit Gaujac, Jérémie DonÃ, Liviu Copoiu +3
Representation learning and \emph{de novo} generation of proteins are pivotal computational biology tasks. Whilst natural language processing (NLP) techniques have proven highly ef…
physics.chem-ph2024
BoostMD: Accelerating molecular sampling by leveraging ML force field features from previous time-steps
Lars L. Schaaf, Ilyes Batatia, Christoph Brunken +2
Simulating atomic-scale processes, such as protein dynamics and catalytic reactions, is crucial for advancements in biology, chemistry, and materials science. Machine learning forc…