Tuning hyperparameters without grad students: Scalable and robust bayesian optimisation with dragonfly K Kandasamy, KR Vysyaraju, W Neiswanger, B Paria, CR Collins, ... Journal of Machine Learning Research 21 (81), 1-27, 2020 | 216 | 2020 |
A density functional tight binding layer for deep learning of chemical Hamiltonians H Li, C Collins, M Tanha, GJ Gordon, DJ Yaron Journal of chemical theory and computation 14 (11), 5764-5776, 2018 | 117 | 2018 |
Constant size descriptors for accurate machine learning models of molecular properties CR Collins, GJ Gordon, OA von Lilienfeld, DJ Yaron The Journal of Chemical Physics 148 (24), 241718, 2018 | 115 | 2018 |
Tuning the molecular weight distribution from atom transfer radical polymerization using deep reinforcement learning H Li, CR Collins, TG Ribelli, K Matyjaszewski, GJ Gordon, T Kowalewski, ... Molecular Systems Design & Engineering 3 (3), 496-508, 2018 | 59 | 2018 |
Tuning thiophene with phosphorus: synthesis and electronic properties of benzobisthiaphospholes Y Qiu, JC Worch, DN Chirdon, A Kaur, AB Maurer, S Amsterdam, ... Chemistry–A European Journal 20 (25), 7746-7751, 2014 | 58 | 2014 |
Constant size molecular descriptors for use with machine learning CR Collins, GJ Gordon, OA von Lilienfeld, DJ Yaron arXiv preprint arXiv:1701.06649, 2017 | 23 | 2017 |
Effect of Extended Conjugation on the Optoelectronic Properties of Benzo [1, 2-d: 4, 5-d′] bisoxazole Polymers BC Tlach, AL Tomlinson, KD Morgan, CR Collins, MD Zenner, ... Australian Journal of Chemistry 67 (5), 711-721, 2014 | 14 | 2014 |
vol. 14, issue 11 H Li, C Collins, M Tanha, GJ Gordon, DJ Yaron J. Chem. Theory Comput, 5764, 2018 | 5 | 2018 |
Deep learning of quantum chemical Hamiltonians D Yaron, H Li, C Collins ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 257, 2019 | | 2019 |
Predicting properties of organic materials with models that blend informatics with quantum chemistry D Yaron, H Li, C Collins ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 253, 2017 | | 2017 |
Developing coarse-grained site models for excited electronic states of conjugated polymers CR Collins, DJ Yaron Physical Chemistry of Interfaces and Nanomaterials XIV 9549, 163-167, 2015 | | 2015 |