Articles by Vijay S. Pande

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Vijay S. Pande

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OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials

29 November 2023 by Peter Eastman and others at

Stanford University

Chemical Physics, Machine Learning

Folding@home: achievements from over twenty years of citizen science herald the exascale era

15 March 2023 by Vincent Voelz and others

Biomolecules, Chemical Physics

Computational IR Spectroscopy of Insulin Dimer Structure and Conformational Heterogeneity

19 January 2021 by Chi-Jui Feng and others

Spectroscopy, Computational Chemistry and Modeling

Physical machine learning outperforms "human learning" in Quantum Chemistry

28 February 2020 by Anton Sinitskiy and Vijay Pande

Chemical Physics, Computational Physics

Classical Quantum Optimization with Neural Network Quantum States

23 October 2019 by Joseph Gomes and others

Disordered Systems and Neural Networks, Strongly Correlated Electrons

Predicting Gene Expression Between Species with Neural Networks

5 July 2019 by Peter Eastman and Vijay Pande

Genomics

Step Change Improvement in ADMET Prediction with PotentialNet Deep Featurization

28 March 2019 by Evan Feinberg and others

Machine Learning

SentRNA: Improving computational RNA design by incorporating a prior of human design strategies

6 March 2019 by Jade Shi and others

Quantitative Methods, Artificial Intelligence

Predicting Toxicity from Gene Expression with Neural Networks

31 January 2019 by Peter Eastman and Vijay Pande

Genomics

PotentialNet for Molecular Property Prediction

22 October 2018 by Evan Feinberg and others

Machine Learning

Deep Neural Network Computes Electron Densities and Energies of a Large Set of Organic Molecules Faster than Density Functional Theory (DFT)

8 September 2018 by Anton Sinitskiy and Vijay Pande

Chemical Physics, Computational Physics

Automated design of collective variables using supervised machine learning

13 May 2018 by Mohammad Sultan and Vijay Pande

Machine Learning, Computational Engineering, Finance, and Science

Binding Pathway of Opiates to μ Opioid Receptors Revealed by Unsupervised Machine Learning

23 April 2018 by Amir Barati Farimani and others

Biomolecules, Quantitative Methods

Adaptive Boundaries in Multiscale Simulations

3 April 2018 by Jason Wagoner and Vijay Pande

Computational Physics, Statistical Mechanics

Deep Learning Phase Segregation

23 March 2018 by Amir Barati Farimani and others

Machine Learning, Computational Physics

Note: Variational Encoding of Protein Dynamics Benefits from Maximizing Latent Autocorrelation

17 March 2018 by Hannah Wayment-Steele and Vijay Pande

Chemical Physics, Machine Learning

Machine Learning Harnesses Molecular Dynamics to Discover New μ Opioid Chemotypes

12 March 2018 by Evan Feinberg and others

Biomolecules, Machine Learning

Using Deep Learning for Segmentation and Counting within Microscopy Data

28 February 2018 by Carlos Hernández and others

Computer Vision and Pattern Recognition, Machine Learning

Transferable neural networks for enhanced sampling of protein dynamics

2 January 2018 by Mohammad Sultan and others

Machine Learning, Biomolecules

Unsupervised learning of dynamical and molecular similarity using variance minimization

20 December 2017 by Brooke Husic and Vijay Pande

Biological Physics, Biomolecules

Variational Encoding of Complex Dynamics

2 December 2017 by Carlos Hernández and others

Machine Learning, Biological Physics

Deep Learning the Physics of Transport Phenomena

7 September 2017 by Amir Barati Farimani and others

Machine Learning, Computational Physics

MSM lag time cannot be used for variational model selection

27 August 2017 by Brooke Husic and Vijay Pande

Biomolecules, Biological Physics

Theoretical restrictions on longest implicit timescales in Markov state models of biomolecular dynamics

9 August 2017 by Anton Sinitskiy and Vijay Pande

Biomolecules, Biological Physics

Atomic Convolutional Networks for Predicting Protein-Ligand Binding Affinity

30 March 2017 by Joseph Gomes and others

Machine Learning, Chemical Physics

Computationally Discovered Potentiating Role of Glycans on NMDA Receptors

19 December 2016 by Anton Sinitskiy and others

Biomolecules

Learning Protein Dynamics with Metastable Switching Systems

5 October 2016 by Bharath Ramsundar and Vijay Pande

Machine Learning

Identification of simple reaction coordinates from complex dynamics

4 March 2016 by Robert Mcgibbon and Vijay Pande

Statistical Mechanics, Biomolecules

Systematic identification of significantly mutated regions reveals a rich landscape of functional molecular alterations across cancer genomes

21 December 2015 by Carlos Araya and others at

Stanford University

Genomics

MDTraj: a modern, open library for the analysis of molecular dynamics trajectories

20 October 2015 by Robert Mcgibbon and others at

Stanford University

Bioinformatics

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Machine Learning Biomolecules Chemical Physics Biological Physics Computational Physics Quantitative Methods Statistical Mechanics Genomics Condensed Matter Statistics Theory Quantitative Biology Spectroscopy Computational Chemistry and Modeling Biophysical Chemistry Disordered Systems and Neural Networks