2 papers
physics.chem-ph2025
A Theoretical Framework for an Efficient Normalizing Flow-Based Solution to the Electronic Schrodinger Equation
Daniel Freedman, Eyal Rozenberg, Alex Bronstein
A central problem in quantum mechanics involves solving the Electronic Schrodinger Equation for a molecule or material. The Variational Monte Carlo approach to this problem approxi…
cs.LG2024
Molecular Diffusion Models with Virtual Receptors
Matan Halfon, Eyal Rozenberg, Ehud Rivlin +1
Machine learning approaches to Structure-Based Drug Design (SBDD) have proven quite fertile over the last few years. In particular, diffusion-based approaches to SBDD have shown gr…