Statistics for topic chemistry

MACE-MP models

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

Deep learning for molecules and materials book

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

Robust Molecular Structure Recognition with Image-to-Graph Generation

MACE-MP models

overview of datasets for ML in chemistry

Robust Molecular Structure Recognition with Image-to-Graph Generation

Scikit-learn compatible library for molecular fingerprints

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

Message Passing Neural Networks for Molecule Property Prediction

overview of datasets for ML in chemistry

Scikit-learn compatible library for molecular fingerprints

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.

MACE-MP models

Matbench: Benchmarks for materials science property prediction

Scikit-learn compatible library for molecular fingerprints

Analysis of non-covalent interactions in MD trajectories

A toolkit featured artificial intelligence × ab initio for computational chemistry research.

Message Passing Neural Networks for Molecule Property Prediction

Scikit-learn compatible library for molecular fingerprints

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.

Robust Molecular Structure Recognition with Image-to-Graph Generation

Searching for structural similarities across billions of molecules in milliseconds

Scikit-learn compatible library for molecular fingerprints

MACE-MP models

How good are LLMs at chemistry?

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

The main repository of Open Quantum Platform (OpenQP)

LLM Agent that leverages cheminformatics tools to provide informed responses.

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

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

Scikit-learn compatible library for molecular fingerprints

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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