Trending repositories for topic chemistry

The Chemistry Development Kit

Deep learning for molecules and materials book

Message Passing Neural Networks for Molecule Property Prediction

一个基于中国普通高中教科书的化学笔记项目🧪A chemistry note project based on Chinese high school textbooks

Web Interface for ChEMBL @ EMBL-EBI

The official codebase of the paper "Chemical language modeling with structured state space sequence models"

active learning for accelerated high-throughput virtual screening

Robust Molecular Structure Recognition with Image-to-Graph Generation

RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactions"...

overview of datasets for ML in chemistry

Python wrapper for the PubChem PUG REST API.

A small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license.

一个基于中国普通高中教科书的化学笔记项目🧪A chemistry note project based on Chinese high school textbooks

Web Interface for ChEMBL @ EMBL-EBI

The official codebase of the paper "Chemical language modeling with structured state space sequence models"

active learning for accelerated high-throughput virtual screening

Robust Molecular Structure Recognition with Image-to-Graph Generation

The Chemistry Development Kit

RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactions"...

overview of datasets for ML in chemistry

Deep learning for molecules and materials book

Python wrapper for the PubChem PUG REST API.

A small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license.

Message Passing Neural Networks for Molecule Property Prediction

Scikit-learn compatible library for molecular fingerprints

Message Passing Neural Networks for Molecule Property Prediction

overview of datasets for ML in chemistry

Matbench: Benchmarks for materials science property prediction

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

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

A curated list of Python packages related to chemistry

A library of free open source icons for science illustrations in biology and chemistry

MACE-MP models

active learning for accelerated high-throughput virtual screening

Robust Molecular Structure Recognition with Image-to-Graph Generation

Python wrapper for the PubChem PUG REST API.

A small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license.

The Chemistry Development Kit

NWChem: Open Source High-Performance Computational Chemistry

Deep learning for molecules and materials book

Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

Web Interface for ChEMBL @ EMBL-EBI

Scikit-learn compatible library for molecular fingerprints

一个基于中国普通高中教科书的化学笔记项目🧪A chemistry note project based on Chinese high school textbooks

MACE-MP models

Matbench: Benchmarks for materials science property prediction

Web Interface for ChEMBL @ EMBL-EBI

Analysis of non-covalent interactions in MD trajectories

A Sequence Generation Model for Reaction Diagram Parsing

The official codebase of the paper "Chemical language modeling with structured state space sequence models"

overview of datasets for ML in chemistry

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

Official code repo for the paper "LlaSMol: Advancing Large Language Models for Chemistry with a Large-Scale, Comprehensive, High-Quality Instruction Tuning Dataset"

active learning for accelerated high-throughput virtual screening

A Python software package for saddle point optimization and minimization of atomic systems.

Chemistry support for Obsidian. Rendering SMILES strings into chemistry structures.

Robust Molecular Structure Recognition with Image-to-Graph Generation

Proton Exchange Membrane (PEM) Fuel Cell Dataset

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

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

Library for reading and writing chemistry files

Pytorch differentiable molecular dynamics

Scikit-learn compatible library for molecular fingerprints

Message Passing Neural Networks for Molecule Property Prediction

A library of free open source icons for science illustrations in biology and chemistry

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

A curated list of Python packages related to chemistry

Robust Molecular Structure Recognition with Image-to-Graph Generation

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

Searching for structural similarities across billions of molecules in milliseconds

overview of datasets for ML in chemistry

Therapeutics Commons (TDC-2): Multimodal Foundation for Therapeutic Science

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

In-browser falling-sand simulation game with over 500 elements and thousands of reactions.

Curated list of known efforts in materials informatics, i.e. in modern materials science

NWChem: Open Source High-Performance Computational Chemistry

A curated list of Cheminformatics libraries and software.

How good are LLMs at chemistry?

MACE-MP models

Universal cheminformatics toolkit, utilities and database search tools

Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)

train and use graph-based ML models of potential energy surfaces

Searching for structural similarities across billions of molecules in milliseconds

Scikit-learn compatible library for molecular fingerprints

How good are LLMs at chemistry?

MACE-MP models

train and use graph-based ML models of potential energy surfaces

Awesome AI for chemistry papers

A Rust library for parsing ProForma peptides and matching them against MS spectra, formally known as rustyms

Robust Molecular Structure Recognition with Image-to-Graph Generation

datalab is a place to store experimental data and the connections between them.

Text-based modeling of materials.

A Sequence Generation Model for Reaction Diagram Parsing

Analysis of non-covalent interactions in MD trajectories

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

Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natural language to chemical modeling and property prediction

overview of datasets for ML in chemistry

In-browser falling-sand simulation game with over 500 elements and thousands of reactions.

Reaction Network is a Python package for predicting likely inorganic chemical reaction pathways using graph theoretical methods. Project led by @mattmcdermott (formerly at Berkeley Lab).

A collection of Nerual Network Models for chemistry

Chemical 2D structure editor application/applet based on the Chemistry Development Kit

LLM Agent that leverages cheminformatics tools to provide informed responses.

The main repository of Open Quantum Platform (OpenQP)

LLM Agent that leverages cheminformatics tools to provide informed responses.

Message Passing Neural Networks for Molecule Property Prediction

A library of free open source icons for science illustrations in biology and chemistry

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

Scikit-learn compatible library for molecular fingerprints

A curated list of Python packages related to chemistry

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

Therapeutics Commons (TDC-2): Multimodal Foundation for Therapeutic Science

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

overview of datasets for ML in chemistry

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

A curated list of Cheminformatics libraries and software.

In-browser falling-sand simulation game with over 500 elements and thousands of reactions.

Interface for AutoDock, molecule parameterization

Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)

Curated list of known efforts in materials informatics, i.e. in modern materials science

A collection of Nerual Network Models for chemistry

Scientific Computing for Chemists is a free text for teaching basic computing skills to chemists using Python, Jupyter notebooks, and the other Python packages. This text makes use of a variety of pac...

NWChem: Open Source High-Performance Computational Chemistry

Robust Molecular Structure Recognition with Image-to-Graph Generation

An open-source project dedicated to build foundational large language model for natural science, mainly in physics, chemistry and material science.

Scikit-learn compatible library for molecular fingerprints

Code and Data for "Large Language Models for Inorganic Synthesis Prediction"

MACE-MP models

一个基于中国普通高中教科书的化学笔记项目🧪A chemistry note project based on Chinese high school textbooks

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A collection of Nerual Network Models for chemistry

Official code repo for the paper "LlaSMol: Advancing Large Language Models for Chemistry with a Large-Scale, Comprehensive, High-Quality Instruction Tuning Dataset"

Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natural language to chemical modeling and property prediction

Searching for structural similarities across billions of molecules in milliseconds

A Rust library for parsing ProForma peptides and matching them against MS spectra, formally known as rustyms

RetroBridge: Markov Bridge Model for Retrosynthesis Planning

The official codebase of the paper "Chemical language modeling with structured state space sequence models"

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

A Python software package for saddle point optimization and minimization of atomic systems.

What can Large Language Models do in chemistry? A comprehensive benchmark on eight tasks

datalab is a place to store experimental data and the connections between them.

In-browser falling-sand simulation game with over 500 elements and thousands of reactions.

Downloads USPTO patents and finds molecules related to keyword queries

Awesome AI for chemistry papers

Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)