2 papers
cs.LG2025
Scalable Autoregressive 3D Molecule Generation
Austin H. Cheng, Chong Sun, Alán Aspuru-Guzik
Generative models of 3D molecular structure play a rapidly growing role in the design and simulation of molecules. Diffusion models currently dominate the space of 3D molecule gene…
cs.LG2024
Waveflow: boundary-conditioned normalizing flows applied to fermionic wavefunctions
Luca Thiede, Chong Sun, Alán Aspuru-Guzik
An efficient and expressive wavefunction ansatz is key to scalable solutions for complex many-body electronic structures. While Slater determinants are predominantly used for const…