| Group SELFIES: A Robust Fragment-Based Molecular String Representation AH Cheng, A Cai, S Miret, G Malkomes, M Phielipp, A Aspuru-Guzik Digital Discovery, 2023 | 31 | 2023 |
| Olympus, enhanced: benchmarking mixed-parameter and multi-objective optimization in chemistry and materials science R Hickman, P Parakh, A Cheng, Q Ai, J Schrier, M Aldeghi, ... | 6 | 2023 |
| Determining 3D structure from molecular formula and isotopologue rotational spectra in natural abundance with reflection-equivariant diffusion AH Cheng, A Lo, S Miret, BH Pate, A Aspuru-Guzik The Journal of Chemical Physics 160 (12), 2024 | 5* | 2024 |
| Closed-Loop Transfer Enables AI to Yield Chemical Knowledge N Angello, D Friday, C Hwang, S Yi, A Cheng, T Torres-Flores, E Jira, ... | 3 | 2023 |
| The Feasibility of Determining the Carbon Framework Geometry of a Molecule from Analysis of the CARBON-13 Isotopologue Rotational Spectra in Natural Abundance KJ Mayer, B Pate, E Patrinely, E Pert, A Cheng, K Baugh, K Hadley, S Lee, ... 74th International Symposium on Molecular Spectroscopy, 2019 | 1 | 2019 |
| Simulating the Folding States of Lattice Proteins within an Oscillatory Environment AH Cheng, CJ Kim, AY Wang, X Zhu, Q Jia, KH DuBay Biophysical Journal 116 (3), 476a, 2019 | 1 | 2019 |
| Closed-loop transfer enables artificial intelligence to yield chemical knowledge NH Angello, DM Friday, C Hwang, S Yi, AH Cheng, TC Torres-Flores, ... Nature, 1-8, 2024 | | 2024 |
| Towards the Prediction of Drug Solubility in Binary Solvent Mixtures at Various Temperatures Using Machine Learning Z Bao, G Tom, A Cheng, A Aspuru-Guzik, C Allen | | 2024 |
| Studying the Folding Behavior of a 3D Lattice Protein under Oscillatory Conditions Q Jia, X Zhu, A Cheng, CJ Kim, AY Wang, KH DuBay Biophysical Journal 116 (3), 190a, 2019 | | 2019 |
