Group SELFIES: A Robust Fragment-Based Molecular String Representation. - Austin H. Cheng; Andy Cai; Santiago Miret; Gustavo Malkomes; Mariano Phielipp; Alán Aspuru-Guzik (CoRR, 2022)

Reflection-Equivariant Diffusion for 3D Structure Determination from Isotopologue Rotational Spectra in Natural Abundance. - Austin H. Cheng; Alston Lo; Santiago Miret; Brooks Pate; Alán Aspuru-Guzik (CoRR, 2023)

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 A. Thiede; Andreas Burger; Abdulrahman Aldossary; Shi Xuan Leong; Sergio Pablo-García; Felix Strieth-Kalthoff; Alán Aspuru-Guzik (CoRR, 2024)

Closed-loop transfer enables artificial intelligence to yield chemical knowledge. - Nicholas H. Angello; David M. Friday; Changhyun Hwang; Seungjoo Yi; Austin H. Cheng; Tiara Torres-Flores; Edward R. Jira; Wesley Wang; Alán Aspuru-Guzik; Martin D. Burke; Charles M. Schroeder; Ying Diao; et al. (Nat., 2024)

Towards the prediction of drug solubility in binary solvent mixtures at various temperatures using machine learning. - Zeqing Bao; Gary Tom; Austin H. Cheng; Jeffrey Watchorn; Alán Aspuru-Guzik; Christine Allen (J. Cheminformatics, 2024)

Stiefel Flow Matching for Moment-Constrained Structure Elucidation. - Austin Henry Cheng; Alston Lo; Kin Long Kelvin Lee; Santiago Miret; Alán Aspuru-Guzik (ICLR, 2025)

El Agente: An Autonomous Agent for Quantum Chemistry. - Yunheng Zou; Austin H. Cheng; Abdulrahman Aldossary; Jiaru Bai; Shi Xuan Leong; Jorge A. Campos Gonzalez Angulo; Changhyeok Choi; Cher Tian Ser; Gary Tom; Andrew Wang; Zijian Zhang; Ilya Yakavets; et al. (CoRR, 2025)

Scalable Autoregressive 3D Molecule Generation. - Austin H. Cheng; Chong Sun; Alán Aspuru-Guzik (CoRR, 2025)