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11 search results found

Deepmd Kit ⭐ 1,303

A deep learning package for many-body potential energy representation and molecular dynamics

Schnetpack ⭐ 688

SchNetPack - Deep Neural Networks for Atomistic Systems

NequIP is a code for building E(3)-equivariant interatomic potentials

Allegro ⭐ 169

Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials

Variational Autoencoder for Dimensionality Reduction of Time-Series

Awesome Molecular Docking ⭐ 85

We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks.

Litmatter ⭐ 55

Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.

Unsupervised learning of atomic scale dynamics from molecular dynamics.

Build neural networks for machine learning force fields with JAX

Atoms In Molecules Neural Network Potential

Vde_metadynamics ⭐ 20

Enhanced protein mutational sampling using time-lagged variational autoencoders

Controlled Peptide Generation ⭐ 18

source code for https://arxiv.org/abs/2005.11248 "Accelerating Antimicrobial Discovery with Controllable Deep Generative Models and Molecular Dynamics"

Accelerated_sampling_with_autoencoder ⭐ 10

Accelerated sampling framework with autoencoder-based method

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