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V. Pande · SciRah

Researcher profile · Semantic Scholar

V. Pande

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V. Pande — researcher profile on SciRah

h-index: 107
Works: 440
Citations: 56K

Most-cited papers

MoleculeNet: a benchmark for molecular machine learning
Zhenqin Wu, B. Ramsundar, Evan N. Feinberg, Joseph Gomes +4 more
2017Chemical Science2,866 citations Open access
Semantic Scholar
Strategies for Pre-training Graph Neural Networks
Weihua Hu, Bowen Liu, Joseph Gomes, M. Zitnik +3 more
2019International Conference on Learning Representations1,991 citations
Semantic Scholar
Molecular graph convolutions: moving beyond fingerprints
S. Kearnes, Kevin McCloskey, Marc Berndl, V. Pande +1 more
2016Journal of Computer-Aided Molecular Design1,655 citations Open access
Semantic Scholar
Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation
Jiaxuan You, Bowen Liu, Rex Ying, V. Pande +1 more
2018Neural Information Processing Systems1,075 citations
Semantic Scholar
Markov State Models: From an Art to a Science.
B. Husic, V. Pande
2018Journal of the American Chemical Society851 citations
Semantic Scholar
Low Data Drug Discovery with One-Shot Learning
Altae-Tran Han, B. Ramsundar, Aneesh Pappu, V. Pande
2016ACS Central Science800 citations Open access
Semantic Scholar
Retrosynthetic Reaction Prediction Using Neural Sequence-to-Sequence Models
Bowen Liu, B. Ramsundar, Prasad Kawthekar, Jade Shi +6 more
2017ACS Central Science503 citations Open access
Semantic Scholar
enchmark for molecular machine learning †
Zhenqin Wu, B. Ramsundar, Evan N. Feinberg, Joseph Gomes +4 more
2017488 citations
Semantic Scholar
PotentialNet for Molecular Property Prediction
Evan N. Feinberg, Debnil Sur, Zhenqin Wu, B. Husic +6 more
2018ACS Central Science444 citations Open access
Semantic Scholar
Is Multitask Deep Learning Practical for Pharma?
B. Ramsundar, Bowen Liu, Zhenqin Wu, A. Verras +3 more
2017Journal of Chemical Information and Modeling244 citations Open access
Semantic Scholar
Building a More Predictive Protein Force Field: A Systematic and Reproducible Route to AMBER-FB15
Lee-Ping Wang, K. McKiernan, Joseph Gomes, K. Beauchamp +5 more
2017Journal of Physical Chemistry B211 citations Open access
Semantic Scholar
Atomic Convolutional Networks for Predicting Protein-Ligand Binding Affinity
Joseph Gomes, B. Ramsundar, Evan N. Feinberg, V. Pande
2017arXiv.org210 citations
Semantic Scholar
Improvement in ADMET Prediction with Multitask Deep Featurization.
Evan N. Feinberg, Elizabeth M. Joshi, V. Pande, Alan C. Cheng
2020Journal of Medicinal Chemistry177 citations Open access
Semantic Scholar
tICA-Metadynamics: Accelerating Metadynamics by Using Kinetically Selected Collective Variables.
Mohammad M. Sultan, V. Pande
2017Journal of Chemical Theory and Computation173 citations Open access
Semantic Scholar
Variational Encoding of Complex Dynamics
Carlos Xavier Hernández, Hannah K. Wayment-Steele, Mohammad M. Sultan, B. Husic +1 more
2017Physical Review E152 citations Open access
Semantic Scholar
Automated design of collective variables using supervised machine learning.
Mohammad M. Sultan, V. Pande
2018Journal of Chemical Physics134 citations Open access
Semantic Scholar
Molecular dynamics simulations reveal ligand-controlled positioning of a peripheral protein complex in membranes
S. Ryckbosch, P. Wender, V. Pande
2017Nature Communications125 citations Open access
Semantic Scholar
Deep Learning the Physics of Transport Phenomena
A. Farimani, Joseph Gomes, V. Pande
2017arXiv.org118 citations
Semantic Scholar
Transferable Neural Networks for Enhanced Sampling of Protein Dynamics.
Mohammad M. Sultan, Hannah K. Wayment-Steele, V. Pande
2018Journal of Chemical Theory and Computation109 citations Open access
Semantic Scholar
Identification of simple reaction coordinates from complex dynamics.
R. McGibbon, B. Husic, V. Pande
2016Journal of Chemical Physics89 citations Open access
Semantic Scholar
Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science.
A. Krylov, T. L. Windus, Taylor A. Barnes, Eliseo Marin-Rimoldi +11 more
2018Journal of Chemical Physics83 citations Open access
Semantic Scholar
Transition path theory analysis of c-Src kinase activation
Yilin Meng, D. Shukla, V. Pande, B. Roux
2016Proceedings of the National Academy of Sciences of the United States of America77 citations Open access
Semantic Scholar
Weakly-Supervised Deep Learning of Heat Transport via Physics Informed Loss
Rishi Sharma, A. Farimani, Joseph Gomes, P. Eastman +1 more
2018arXiv.org65 citations
Semantic Scholar
Folding@home: Achievements from over 20 years of citizen science herald the exascale era
Vincent A. Voelz, V. Pande, G. Bowman
2023Biophysical Journal63 citations Open access
Semantic Scholar
Towards simple kinetic models of functional dynamics for a kinase subfamily
Mohammad M. Sultan, G. Kiss, V. Pande
2017bioRxiv62 citations Open access
Semantic Scholar
Engineering a single-agent cytokine-antibody fusion that selectively expands regulatory T cells for autoimmune disease therapy.
Jamie B. Spangler, E. Trotta, J. Tomala, A. Peck +9 more
2018Journal of Immunology60 citations Open access
Semantic Scholar
Solving the RNA design problem with reinforcement learning
P. Eastman, Jade Shi, B. Ramsundar, V. Pande
2018PLoS Comput. Biol.59 citations Open access
Semantic Scholar
Pre-training Graph Neural Networks
Weihua Hu, Bowen Liu, Joseph Gomes, M. Zitnik +3 more
2019arXiv.org52 citations
Semantic Scholar
Millisecond dynamics of BTK reveal kinome-wide conformational plasticity within the apo kinase domain
Mohammad M. Sultan, R. Denny, R. Unwalla, F. Lovering +1 more
2017Scientific Reports50 citations Open access
Semantic Scholar
Ward Clustering Improves Cross-Validated Markov State Models of Protein Folding.
B. Husic, V. Pande
2017Journal of Chemical Theory and Computation46 citations
Semantic Scholar
Modeling the mechanism of CLN025 beta-hairpin formation.
K. McKiernan, B. Husic, V. Pande
2017Journal of Chemical Physics43 citations Open access
Semantic Scholar
Quercitrin and quercetin 3-&bgr;-D-glucoside as chemical chaperones for the A4V SOD1 ALS-causing mutant
Philbert Ip, P. Sharda, A. Cunningham, Sumon Chakrabartty +2 more
2017Protein engineering, design & selection : PEDS41 citations Open access
Semantic Scholar
A modular DNA scaffold to study protein–protein interactions at single-molecule resolution
Dorota Kostrz, Hannah K. Wayment-Steele, Jing L Wang, Maryne Follenfant +3 more
2019Nature Nanotechnology40 citations
Semantic Scholar
Markov State Models and tICA Reveal a Nonnative Folding Nucleus in Simulations of NuG2.
Christian R. Schwantes, D. Shukla, V. Pande
2016Biophysical Journal39 citations Open access
Semantic Scholar
REDOR NMR Reveals Multiple Conformers for a Protein Kinase C Ligand in a Membrane Environment
Hao Yang, Daryl Staveness, S. Ryckbosch, Alison D. Axtman +6 more
2018ACS Central Science38 citations Open access
Semantic Scholar
Using Deep Learning for Segmentation and Counting within Microscopy Data
Carlos Xavier Hernández, Mohammad M. Sultan, V. Pande
2018arXiv.org38 citations
Semantic Scholar
Deep Neural Network Computes Electron Densities and Energies of a Large Set of Organic Molecules Faster than Density Functional Theory (DFT)
Anton V. Sinitskiy, V. Pande
201836 citations
Semantic Scholar
Bayesian analysis of isothermal titration calorimetry for binding thermodynamics
T. Nguyen, Ariën S. Rustenburg, S. Krimmer, He-Xi Zhang +6 more
2018bioRxiv30 citations Open access
Semantic Scholar
Discovery of novel brain permeable and G protein-biased beta-1 adrenergic receptor partial agonists for the treatment of neurocognitive disorders
B. Yi, A. Jahangir, A. K. Evans, D. Briggs +9 more
2017PLoS ONE28 citations Open access
Semantic Scholar
Computationally Discovered Potentiating Role of Glycans on NMDA Receptors
Anton V. Sinitskiy, Nathaniel H. Stanley, David H. Hackos, Jesse E. Hanson +2 more
2016Scientific Reports26 citations Open access
Semantic Scholar
SentRNA: Improving computational RNA design by incorporating a prior of human design strategies
Jade Shi, R. Das, V. Pande
2018arXiv.org24 citations
Semantic Scholar
Note: MSM lag time cannot be used for variational model selection.
B. Husic, V. Pande
2017Journal of Chemical Physics21 citations Open access
Semantic Scholar
Classical Quantum Optimization with Neural Network Quantum States.
Joseph Gomes, K. McKiernan, P. Eastman, V. Pande
201920 citations
Semantic Scholar
A Minimum Variance Clustering Approach Produces Robust and Interpretable Coarse-Grained Models.
B. Husic, K. McKiernan, Hannah K. Wayment-Steele, Mohammad M. Sultan +1 more
2017Journal of Chemical Theory and Computation20 citations
Semantic Scholar
Solution-Phase Conformation and Dynamics of Conjugated Isoindigo-Based Donor-Acceptor Polymer Single Chains.
Franklin L. Lee, Amir Barati Farimani, Kevin L Gu, Hongping Yan +3 more
2017Journal of Physical Chemistry Letters20 citations Open access
Semantic Scholar
Computational IR Spectroscopy of Insulin Dimer Structure and Conformational Heterogeneity
Chi-Jui Feng, Anton V. Sinitskiy, V. Pande, A. Tokmakoff
2021Journal of Physical Chemistry B19 citations Open access
Semantic Scholar
Step Change Improvement in ADMET Prediction with PotentialNet Deep Featurization
Evan N. Feinberg, Robert P. Sheridan, Elizabeth M. Joshi, V. Pande +1 more
2019arXiv.org19 citations
Semantic Scholar
Landmark Kernel tICA for Conformational Dynamics
M. Harrigan, V. Pande
2017bioRxiv17 citations Open access
Semantic Scholar
Simulated Dynamics of Glycans on Ligand-Binding Domain of NMDA Receptors Reveals Strong Dynamic Coupling between Glycans and Protein Core.
Anton V. Sinitskiy, V. Pande
2017Journal of Chemical Theory and Computation17 citations
Semantic Scholar
MDEntropy: Information-Theoretic Analyses for Molecular Dynamics
Carlos Xavier Hernández, V. Pande
2017Journal of Open Source Software16 citations Open access
Semantic Scholar

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