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🏛️ The physics.chem-ph Crypt
physics.chem-ph: Where physics.chem-ph papers rest without their code.
119
Total Papers
78
No Code
1
Twilight
40
Has Code
33.6%
Survival Rate
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Machine learning for molecular simulation
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TorchMD: A deep learning framework for molecular simulations
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Coarse-Graining Auto-Encoders for Molecular Dynamics
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Sampling molecular conformations and dynamics in a multi-user virtual reality framework
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A Self-Attention Ansatz for Ab-initio Quantum Chemistry
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Interactive molecular dynamics in virtual reality from quantum chemistry to drug binding: An open-source multi-person framework
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Reinforced dynamics for enhanced sampling in large atomic and molecular systems
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Molecular Generative Model Based On Adversarially Regularized Autoencoder
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Swallowing the Bitter Pill: Simplified Scalable Conformer Generation
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MLatom 3: Platform for machine learning-enhanced computational chemistry simulations and workflows
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Interpretable Embeddings From Molecular Simulations Using Gaussian Mixture Variational Autoencoders
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Quantum deep field: data-driven wave function, electron density generation, and atomization energy prediction and extrapolation with machine learning
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A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing
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Applying ANN, ANFIS, and LSSVM Models for Estimation of Acid Solvent Solubility in Supercritical CO$_2$
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Improving Sample and Feature Selection with Principal Covariates Regression
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Unfolding Hidden Barriers by Active Enhanced Sampling
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The dark side of the forces: assessing non-conservative force models for atomistic machine learning
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Machine Learning for Molecular Dynamics on Long Timescales
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Deep Reinforcement Learning of Transition States
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Scalable Bayesian Uncertainty Quantification for Neural Network Potentials: Promise and Pitfalls
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Molecular Hypergraph Neural Networks
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Data-driven path collective variables
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