Papers

2025

Improving Energy Natural Gradient Descent through Woodbury, Momentum, and Randomization

Andrés Guzmán-Cordero, Felix Dangel, Gil Goldshlager, Marius Zeinhofer

NeurIPS (Conference on Neural Information Processing Systems)

[Link] [PDF]

Exponential Family Variational Flow Matching for Tabular Data Generation

Andrés Guzmán-Cordero, Floor Eijkelboom, Jan-Willem van de Meent

ICML (International Conference on Machine Learning)

[Link] [PDF]

Spiers Memorial Lecture: How to do impactful research in artificial intelligence for chemistry and materials science

Austin H. Cheng, Cher Tian Ser, Marta Skreta, Andrés Guzmán-Cordero, Luca Thiede, Andreas Burger, Abdulrahman Aldossary, Shi Xuan Leong, Sergio Pablo-García, Felix Strieth-Kalthoff, Alán Aspuru-Guzik

Faraday Discussions, 256, 10–60

[Link] [DOI]

2024

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

Andrés Guzmán-Cordero, Luca A. Thiede, Gary Tom, Alán Aspuru-Guzik, Felix Strieth-Kalthoff, Agustinus Kristiadi

AI4Mat (AI for Accelerated Materials Design) Workshop @ NeurIPS

[PDF]