Alan Aspuru-Guzik

Scalable Autoregressive 3D Molecule Generation

Discrete Feynman-Kac Correctors

Informing Acquisition Functions via Foundation Models for Molecular Discovery

Shoot from the HIP: Hessian Interatomic Potentials without derivatives

Schema for In-Context Learning

ELECTRA: A Cartesian Network for 3D Charge Density Prediction with Floating Orbitals

Stiefel Flow Matching for Moment-Constrained Structure Elucidation

Efficient Evolutionary Search Over Chemical Space with Large Language Models

Feynman-Kac Correctors in Diffusion: Annealing, Guidance, and Product of Experts

DEQuify your force field: Towards efficient simulations using deep equilibrium models

If Optimizing for general parameters in chemistry is useful, why is it hardly done?

Dimension Debate: Is 3D a Step Too Far for Optimizing Molecules?