no code implementations • 9 Nov 2023 • Jack Richter-Powell, Luca Thiede, Alán Asparu-Guzik, David Duvenaud
Molecular modeling at the quantum level requires choosing a parameterization of the wavefunction that both respects the required particle symmetries, and is scalable to systems of many particles.
no code implementations • 20 Oct 2023 • Alexandra Volokhova, Michał Koziarski, Alex Hernández-García, Cheng-Hao Liu, Santiago Miret, Pablo Lemos, Luca Thiede, Zichao Yan, Alán Aspuru-Guzik, Yoshua Bengio
Sampling diverse, thermodynamically feasible molecular conformations plays a crucial role in predicting properties of a molecule.
no code implementations • 27 Nov 2022 • Luca Thiede, Chong Sun, Alán Aspuru-Guzik
In this paper, we introduce four main novelties: First, we present a new way of handling the topology problem of normalizing flows.