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localretro

Retrosynthesis Prediction by Learning the Local Chemical Reactivity with Nonlocal Attention

machine-learning-for-photovoltaic-material-property-prediction

Multi-layer perceptron model for photo-voltaic material properties prediction.

machine-learning-for-proteins

Listing of papers about machine learning for proteins.

mcmg

MCMG_V1

megan

Code for "Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits"

melgan-neurips

GAN-based Mel-Spectrogram Inversion Network for Text-to-Speech Synthesis

merit

A PyTorch implementation of "Multi-Scale Contrastive Siamese Networks for Self-Supervised Graph Representation Learning", IJCAI-21

mhn-react

Modern Hopfield Network (MHN) for template relevance prediction

mine-mutual-information-neural-estimation-

A pytorch implementation of MINE(Mutual Information Neural Estimation)

mine_pytorch

MINE: Mutual Information Neural Estimation in pytorch (unofficial)

mmtf-cpp

The pure C++ implementation of the MMTF API, decoder and encoder.

mol_mpnn

Efficient Learning of Message Passing Neural Networks for Molecular Property Production

molclr

Implementation of "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyTorch Geometric

mpnn

Open source implementation of "Neural Message Passing for Quantum Chemistry"

mpnn-for-quantum-chem

Pytorch implementation of MPNN for Quantum Chemistry

mujoco

Multi-Joint dynamics with Contact. A general purpose physics simulator.

mujoco-py

MuJoCo is a physics engine for detailed, efficient rigid body simulations with contacts. mujoco-py allows using MuJoCo from Python 3.

mujoco-worldgen

Automatic object XML generation for Mujoco

mutcompute2.0

natural-gradients

Collection of algorithms for approximating Fisher Information Matrix for Natural Gradient (and second order method in general)

nemo

NeMo: a toolkit for conversational AI

neuralforcefield

Neural Network Force Field based on PyTorch

neuralsym

Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication

neurips19-graph-protein-design

Generative Models for Graph-Based Protein Design

nvae

The Official PyTorch Implementation of "NVAE: A Deep Hierarchical Variational Autoencoder" (NeurIPS 2020 spotlight paper)

one_step_retrosynth_ai

A novel, template-free approach for single-step retrosynthesis based on chemical compound substructures and fingerprint descriptors.

openfold

Trainable, memory-efficient, and GPU-friendly PyTorch reproduction of AlphaFold 2

papers_for_protein_design_using_dl

List of papers about Proteins Design using Deep Learning

paroutes

Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.

pdb2pqr

PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.