Trending repositories for topic chemistry
A collection of Nerual Network Models for chemistry
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
A Python software package for saddle point optimization and minimization of atomic systems.
Matbench: Benchmarks for materials science property prediction
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
A collection of Nerual Network Models for chemistry
A Python software package for saddle point optimization and minimization of atomic systems.
Matbench: Benchmarks for materials science property prediction
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
A collection of Nerual Network Models for chemistry
Matbench: Benchmarks for materials science 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.
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry
Downloads USPTO patents and finds molecules related to keyword queries
A Python software package for saddle point optimization and minimization of atomic systems.
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 python package for exploring end-to-end chemistry workflows on quantum computers and simulators.
A curated list of online chemical engineering education resources
SpectroChemPy is a framework for processing, analyzing and modeling spectroscopic data for chemistry with Python
Robust Molecular Structure Recognition with Image-to-Graph Generation
A collection of Nerual Network Models for chemistry
Matbench: Benchmarks for materials science property prediction
Downloads USPTO patents and finds molecules related to keyword queries
A Python software package for saddle point optimization and minimization of atomic systems.
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 python package for exploring end-to-end chemistry workflows on quantum computers and simulators.
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
A curated list of online chemical engineering education resources
SpectroChemPy is a framework for processing, analyzing and modeling spectroscopic data for chemistry with Python
Robust Molecular Structure Recognition with Image-to-Graph Generation
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm
Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
A library of free open source icons for science illustrations in biology and chemistry
Therapeutics Commons (TDC-2): Multimodal Foundation for Therapeutic Science
A curated list of Python packages related to chemistry
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
A curated list of Cheminformatics libraries and software.
A collection of Nerual Network Models for chemistry
Matbench: Benchmarks for materials science property prediction
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
A Python software package for saddle point optimization and minimization of atomic systems.
Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.
A collection of Nerual Network Models for chemistry
A Python software package for saddle point optimization and minimization of atomic systems.
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
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.
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.
A python package for exploring end-to-end chemistry workflows on quantum computers and simulators.
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
datalab is a place to store experimental data and the connections between them.
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
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
The official codebase of the paper "Chemical language modeling with structured state space sequence models"
Official code repo for the paper "LlaSMol: Advancing Large Language Models for Chemistry with a Large-Scale, Comprehensive, High-Quality Instruction Tuning Dataset"
Code and Data for "Large Language Models for Inorganic Synthesis 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
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
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
In-browser falling-sand simulation game with over 500 elements and thousands of reactions.
A curated list of Cheminformatics libraries and software.
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm
A small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license.
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...
What can Large Language Models do in chemistry? A comprehensive benchmark on eight tasks
An open-source project dedicated to build foundational large language model for natural science, mainly in physics, chemistry and material science.
A collection of Nerual Network Models for chemistry
The official codebase of the paper "Chemical language modeling with structured state space sequence 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
Code and Data for "Large Language Models for Inorganic Synthesis Prediction"
A collection of Nerual Network Models for chemistry
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
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
What can Large Language Models do in chemistry? A comprehensive benchmark on eight tasks
In-browser falling-sand simulation game with over 500 elements and thousands of reactions.
Chemistry support for Obsidian. Rendering SMILES strings into chemistry structures.
Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
datalab is a place to store experimental data and the connections between them.
A Python software package for saddle point optimization and minimization of atomic systems.
Downloads USPTO patents and finds molecules related to keyword queries
An open-source project dedicated to build foundational large language model for natural science, mainly in physics, chemistry and material science.
This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.