Message Passing Neural Networks for Molecule Property Prediction
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Jul 24, 2026 - Python
chemistry - 技术专题
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Chemistry is a branch of natural science that studies substances, their structure, properties, and reactions when they combine or separate. It plays a crucial role in understanding the composition of matter and its transformations. Chemistry can be divided into several sub-disciplines including organic chemistry, inorganic chemistry, physical chemistry, analytical chemistry, and biochemistry. These areas explore everything from the synthesis of new molecules to the chemical processes happening within living organisms.
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A library of free open source icons for science illustrations in biology and chemistry
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Jul 26, 2026 - Vue
A curated list of Python packages related to chemistry
chemistry simulation molecular-dynamics computational-chemistry quantum-chemistry python-chemistry atomistic-simulations
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Sep 21, 2025
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
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Jul 11, 2026 - C++
Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science
machine-learning bioinformatics medicine deep-learning chemistry cheminformatics biology artificial-intelligence benchmarks drug-discovery datasets precision-medicine biotech biomedicine therapeutics
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Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
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Jul 24, 2026 - C++
A curated list of Cheminformatics libraries and software.
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Mar 15, 2024
Web-based molecule sketcher
chemistry cheminformatics helm molecule idt fasta smiles amino-acids peptides cdx smarts amino-acid-sequence lifescience nucleotides cml molecule-editor molfile nucleotide-sequence cdxml mdl-molfile
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Jul 27, 2026 - TypeScript
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
reinforcement-learning ai deep-learning chemistry cheminformatics ml neural-networks drug-discovery transfer-learning drug-design denovo-design molecule-generation astrazeneca generative-ai
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Jun 22, 2026 - Python
A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
machine-learning deep-learning chemistry geometry biology torch pytorch drug-discovery drug smiles pharma geometric-deep-learning graph-neural-network drug-interaction polypharmacy smiles-strings deep-chemistry drug-pair torchdrug
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Sep 11, 2023 - Python
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
chemistry cheminformatics physics molecule thermodynamics chemical-engineering mechanical-engineering viscosity density heat-capacity thermal-conductivity surface-tension combustion environmental-engineering solubility vapor-pressure equation-of-state process-simulation
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Jul 13, 2026 - Python
Deep learning for molecules and materials book
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Feb 21, 2026 - Jupyter Notebook
Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry
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Apr 20, 2023 - Python
Diagrams of concepts in physics/chemistry/ML
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Jul 26, 2026 - Typst
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
visualization open-source opengl cross-platform chemistry desktop open-science computational-chemistry compchem scientific-computing hacktoberfest avogadro qt6 openchemistry
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Jul 27, 2026 - C++
Wolfram Language / Mathematica reimplementation in Rust (Wolfram oxidized)
visualization science engineering calculus algebra math chemistry notebook astronomy geometry physics mathematics mathematica wolfram-alpha wolfram cas symbolic arithmetic symbolic-computation wolfram-language
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Jul 27, 2026 - Rust
⚗ A package useful for chemistry written in Python
python chemistry chemical-reaction-model chemical-kinetics physical-chemistry chemical-formulas speciation
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May 11, 2026 - Python
NWChem: Open Source High-Performance Computational Chemistry
chemistry parallel-computing density-functional-theory nwchem computational-chemistry molecular-simulation quantum-chemistry hartree-fock electronic-structure-calculations
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Jul 23, 2026 - Fortran
A small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license.
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Jul 21, 2026 - JavaScript
The Chemistry Development Kit
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Jul 7, 2026 - Java