| The open reaction database SM Kearnes, MR Maser, M Wleklinski, A Kast, AG Doyle, SD Dreher, ... Journal of the American Chemical Society 143 (45), 18820-18826, 2021 | 200 | 2021 |
| Multilabel classification models for the prediction of cross-coupling reaction conditions MR Maser, AY Cui, S Ryou, TJ DeLano, Y Yue, SE Reisman Journal of Chemical Information and Modeling 61 (1), 156-166, 2021 | 69 | 2021 |
| Synthesis of Functionalized [3],[4],[5] and [6] Dendralenes through Palladium‐Catalyzed Cross‐Couplings of Substituted Allenoates DJ Lippincott, RTH Linstadt, MR Maser, BH Lipshutz Angewandte Chemie 129 (3), 865-868, 2017 | 41 | 2017 |
| Optimizing active learning for free energy calculations J Thompson, WP Walters, JA Feng, NA Pabon, H Xu, M Maser, ... Artificial Intelligence in the Life Sciences 2, 100050, 2022 | 35 | 2022 |
| Total synthesis of ritterazine B Y Nakayama, MR Maser, T Okita, AV Dubrovskiy, TL Campbell, ... Journal of the American Chemical Society 143 (11), 4187-4192, 2021 | 29 | 2021 |
| Synthesis of functionalized 1, 3-butadienes via Pd-catalyzed cross-couplings of substituted allenic esters in water at room temperature DJ Lippincott, RTH Linstadt, MR Maser, F Gallou, BH Lipshutz Organic letters 20 (16), 4719-4722, 2018 | 22 | 2018 |
| SeO2-Mediated Oxidative Transposition of Pauson–Khand Products SE Dibrell, MR Maser, SE Reisman Journal of the American Chemical Society 142 (14), 6483-6487, 2020 | 16 | 2020 |
| Selective deprotection of the diphenylmethylsilyl (DPMS) hydroxyl protecting group under environmentally responsible, aqueous conditions N Akporji, J Lieberman, M Maser, M Yoshimura, Z Boskovic, BH Lipshutz ChemCatChem 11 (23), 5743-5747, 2019 | 9 | 2019 |
| 3D molecule generation by denoising voxel grids PO O Pinheiro, J Rackers, J Kleinhenz, M Maser, O Mahmood, A Watkins, ... Advances in Neural Information Processing Systems 36, 2024 | 8 | 2024 |
| Graph neural networks for the prediction of substrate-specific organic reaction conditions S Ryou, MR Maser, AY Cui, TJ DeLano, Y Yue, SE Reisman arXiv preprint arXiv:2007.04275, 2020 | 8 | 2020 |
| Supsiam: Non-contrastive auxiliary loss for learning from molecular conformers M Maser, JW Park, JYY Lin, JH Lee, NC Frey, A Watkins arXiv preprint arXiv:2302.07754, 2023 | 4 | 2023 |
| Mixed structure-and sequence-based approach for protein graph neural networks with application to antibody developability prediction PM Khade, M Maser, V Gligorijevic, A Watkins bioRxiv, 2023.06. 26.546331, 2023 | 2 | 2023 |
| BOtied: Multi-objective Bayesian optimization with tied multivariate ranks JW Park, N Tagasovska, M Maser, S Ra, K Cho arXiv preprint arXiv:2306.00344, 2023 | 1 | 2023 |
| MolSiam: Simple Siamese Self-supervised Representation Learning for Small Molecules JYY Lin, P Design, M Maser, N Frey, G Scalia, G gRED, O Mahmood, ... NeurIPS 2023 Workshop on New Frontiers of AI for Drug Discovery and Development, 2023 | 1 | 2023 |
| 3d computer vision models predict dft-level homo-lumo gap energies from force-field-optimized geometries MR Maser, SE Reisman | 1 | 2021 |
| MoleCLUEs: Molecular Conformers Maximally In-Distribution for Predictive Models M Maser, N Tagasovska, JH Lee, AM Watkins NeurIPS 2023 AI for Science Workshop, 0 | 1 | |
| NEBULA: Neural Empirical Bayes Under Latent Representations for Efficient and Controllable Design of Molecular Libraries EM Nowara, PO Pinheiro, SP Mahajan, O Mahmood, AM Watkins, ... arXiv preprint arXiv:2407.03428, 2024 | | 2024 |
| MoleCLUEs: Optimizing Molecular Conformers by Minimization of Differentiable Uncertainty M Maser, N Tagasovska, JH Lee, A Watkins arXiv preprint arXiv:2306.11681, 2023 | | 2023 |
| Machine Learning Methods Inspired by Challenges in Total Synthesis MR Maser California Institute of Technology, 2022 | | 2022 |
| The Open Reaction Database AG Doyle, A Kast, CW Coley, JM Hawkins, KF Jensen, MR Maser, ... | | 2021 |
