2 papers
physics.chem-ph2026
AquaGen: Scaling generative models to molecular dynamics precision on thousands of atoms
Emmanuel Bengio, Sanjeev Raja, Yui Tik Pang +5
We present AquaGen, the first all-atom, explicit solvent, periodic-boundary-condition-aware generative model that produces molecular configurations from the Boltzmann distribution…
cs.LG2024
Protein Structure Prediction in the 3D HP Model Using Deep Reinforcement Learning
Giovanny Espitia, Yui Tik Pang, James C. Gumbart
We address protein structure prediction in the 3D Hydrophobic-Polar lattice model through two novel deep learning architectures. For proteins under 36 residues, our hybrid reservoi…