3 papers
cs.LG2026
Fast Organic Crystal Structure Prediction with Unit Cell Flow Matching
Alston Lo, Luka Mucko, Austin H. Cheng +4
Organic crystal structure prediction (CSP) is a requirement for computational modelling of organic solids, but traditionally costs several CPU-years per molecule. Generative models…
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.AI2025
El Agente: An Autonomous Agent for Quantum Chemistry
Yunheng Zou, Austin H. Cheng, Abdulrahman Aldossary +13
Computational chemistry tools are widely used to study the behaviour of chemical phenomena. Yet, the complexity of these tools can make them inaccessible to non-specialists and cha…