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White AD, Hocky GM, Gandhi HA, et al. (2023) Assessment of chemistry knowledge in large language models that generate code. Digital Discovery. 2: 368-376 |
Wellawatte GP, Gandhi HA, Seshadri A, et al. (2023) A Perspective on Explanations of Molecular Prediction Models. Journal of Chemical Theory and Computation |
Li Z, Wellawatte GP, Chakraborty M, et al. (2021) Correction: Graph neural network based coarse-grained mapping prediction. Chemical Science. 12: 11922 |
Li Z, Wellawatte GP, Chakraborty M, et al. (2020) Graph neural network based coarse-grained mapping prediction. Chemical Science. 11: 9524-9531 |
Barrett R, Chakraborty M, Amirkulova D, et al. (2020) HOOMD-TF: GPU-Accelerated, Online Machine Learning in the HOOMD-blue Molecular Dynamics Engine Journal of Open Source Software. 5: 2367 |
Li Z, Wellawatte GP, Chakraborty M, et al. (2020) Graph neural network based coarse-grained mapping prediction Chemical Science. 11: 9524-9531 |
Gandhi HA, Jakymiw S, Barrett R, et al. (2020) Real-Time Interactive Simulation and Visualization of Organic Molecules Journal of Chemical Education |
Barrett R, Gandhi HA, Naganathan A, et al. (2018) Social and Tactile Mixed Reality Increases Student Engagement in Undergraduate Lab Activities Journal of Chemical Education. 95: 1755-1762 |