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Maghesree Chakraborty - Publications

Affiliations: 
University of Rochester, Rochester, NY 
Area:
Computational Chemistry, Molecular Dynamics
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9 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2021 Li Z, Wellawatte GP, Chakraborty M, Gandhi HA, Xu C, White AD. Correction: Graph neural network based coarse-grained mapping prediction. Chemical Science. 12: 11922. PMID 34659733 DOI: 10.1039/d1sc90186a  0.701
2021 Yang Z, Chakraborty M, White AD. Predicting chemical shifts with graph neural networks. Chemical Science. 12: 10802-10809. PMID 34476061 DOI: 10.1039/d1sc01895g  0.508
2020 Li Z, Wellawatte GP, Chakraborty M, Gandhi HA, Xu C, White AD. Graph neural network based coarse-grained mapping prediction. Chemical Science. 11: 9524-9531. PMID 34123175 DOI: 10.1039/d0sc02458a  0.703
2020 Amirkulova DB, Chakraborty M, White AD. Experimentally Consistent Simulation of Aβ Peptide with a Minimal NMR Bias. The Journal of Physical Chemistry. B. PMID 32845146 DOI: 10.1021/Acs.Jpcb.0C07129  0.463
2020 Chakraborty M, Xu J, White AD. Is preservation of symmetry necessary for coarse-graining? Physical Chemistry Chemical Physics : Pccp. PMID 32596701 DOI: 10.1039/D0Cp02309D  0.621
2020 Barrett R, Chakraborty M, Amirkulova D, Gandhi H, Wellawatte G, White A. HOOMD-TF: GPU-Accelerated, Online Machine Learning in the HOOMD-blue Molecular Dynamics Engine Journal of Open Source Software. 5: 2367. DOI: 10.21105/joss.02367  0.629
2020 Chakraborty M, Ziatdinov M, Dyck O, Jesse S, White AD, Kalinin SV. Reconstruction of the interatomic forces from dynamic scanning transmission electron microscopy data Journal of Applied Physics. 127: 224301. DOI: 10.1063/5.0009413  0.446
2020 Li Z, Wellawatte GP, Chakraborty M, Gandhi HA, Xu C, White AD. Graph neural network based coarse-grained mapping prediction Chemical Science. 11: 9524-9531. DOI: 10.1039/D0Sc02458A  0.693
2018 Chakraborty M, Xu C, White AD. Encoding and selecting coarse-grain mapping operators with hierarchical graphs. The Journal of Chemical Physics. 149: 134106. PMID 30292213 DOI: 10.1063/1.5040114  0.629
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