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44 search results found

Chemprop ⭐ 1,405

Message Passing Neural Networks for Molecule Property Prediction

Therapeutics Data Commons: Artificial Intelligence Foundation for Therapeutic Science

Chemicalx ⭐ 657

A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)

Openchem ⭐ 450

OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research

Tensormol ⭐ 190

Tensorflow + Molecules = TensorMol

Torsional Diffusion ⭐ 183

Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)

Gptchem ⭐ 162

Awesome Chemistry Datasets ⭐ 150

overview of datasets for ML in chemistry

Reinvent4 ⭐ 150

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in silico drug discovery.

Chemgan Challenge ⭐ 113

Code for the paper: ChemGAN challenge for drug discovery: can AI reproduce natural chemical diversity? arXiv preprint arXiv:1708.08227.

Optimising chemical reactions using machine learning

Matbench ⭐ 88

Matbench: Benchmarks for materials science property prediction

Awesome Drug Pair Scoring ⭐ 85

Readings for "A Unified View of Relational Deep Learning for Drug Pair Scoring." (IJCAI 2022)

Olympus: a benchmarking framework for noisy optimization and experiment planning

Ani1_dataset ⭐ 71

A data set of 20 million calculated off-equilibrium conformations for organic molecules

Simplifying the discovery and usage of machine-learning ready datasets in materials science and chemistry

ML4Chem: Machine Learning for Chemistry and Materials

Deep Learning the Chemistry of Materials From Only Elemental Composition for Enhancing Materials Property Prediction

Awesome Structural Bioinformatics ⭐ 54

Structural Bioinformatics is awesome. Throw your textbook in the garbage, light the garbage can on fire, and blend the ashes into your cold brew almond milk latte and read this.

Kallisto ⭐ 50

Efficiently calculate 3D-features for quantitative structure-activity relationship approaches.

Chemistryfeaturization.jl ⭐ 40

Interface package for featurizing atomic structures

Moldqn Pytorch ⭐ 40

A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".

Arrhenius.jl ⭐ 39

Differentiable Reacting Flow Modeling Software

A library to interface molecules and machine learning.

Soaplite ⭐ 31

Fast lightweight SOAP implementation for machine learning in quantum chemistry and materials physics.

Neuralxc ⭐ 24

Implementation of a machine learned density functional

Autoforce ⭐ 23

Sparse Gaussian Process Potentials

A framework for rapidly mining structural information from the Protein Data Bank

Molecular Vae ⭐ 19

Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"

Ml In Chemistry 101 ⭐ 17

The course materials for "Machine Learning in Chemistry 101"

Fundamental ⭐ 16

Software to look for interrelationships between constants and find formulas for number sequences

Chemixnet ⭐ 16

Mixed DNN Architectures for Predicting Properties using Multiple Molecular Representations

Amons-based quantum machine learning for quantum chemistry

Organic Chemistry Reaction Prediction Using Nmt ⭐ 13

organic chemistry reaction prediction using NMT with Attention

Lewisnet 1 ⭐ 12

A deep convolutional neural network for classifying images of organic molecular structures.

Positive and Unlabeled Materials Machine Learning (pumml) is a code that uses semi-supervised machine learning to classify materials from only positive and unlabeled examples.

Unlocknn ⭐ 11

A Python package for adding uncertainties to neural network models of chemical systems.

Chembl_multitask_model ⭐ 10

Target prediction multitask neural network, with examples running it in Python, C++, Julia and JS

Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction

A library for using machine-learned exchange-correlation functionals for density-functional theory

Soprano - a Python library to crack crystals!

Carbon Data ⭐ 6

A 22.9 million carbon atom dataset

SciLK: a Scientific natural Language Toolkit

Lewisnet 2 ⭐ 5

A ConvNet for locating pictures of molecules in chemistry papers.

A General Purpose Deep Residual Regression Framework for Materials Discovery.

Simple web application for prediction of reaction rate constant through machine learning models using molecular fingerprints.

The High Throughput Experimentation Analyzer (HiTEA) modules as described in "Probing the Chemical 'Reactome' with High Throughput Experimentation Data" (King-Smith et al.).

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