#Chemistry
Showing 60 of 63 repositories tagged #chemistry, ranked by stars
Message Passing Neural Networks for Molecule Property Prediction
Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science
Web-based molecule sketcher
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
Deep learning for molecules and materials book
Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry
Diagrams of concepts in physics/chemistry/ML
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
Wolfram Language / Mathematica reimplementation in Rust (Wolfram oxidized)
Curated list of known efforts in materials informatics, i.e. in modern materials science
Curses based ASCII molecule viewer for terminals.
Periodum: An Interactive, Open-Source Periodic Table!
Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm
Scikit-learn compatible library for molecular fingerprints and chemoinformatics
Interactive browser visualizations for materials science: crystal structures/molecules, trajectories, convex hulls, phase diagrams, Fermi surfaces, bands+DOS, Brillouin zones, etc.
An interactive Periodic Table of Elements app for the console!
Tensorflow + Molecules = TensorMol
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
ANI-1 neural net potential with python interface (ASE)
Matbench: Benchmarks for materials science property prediction
Quantum chemistry program executor and IO standardizer (QCSchema).
SpectroChemPy is a framework for processing, analyzing and modeling spectroscopic data for chemistry with Python
Notebook-integrated tools for molecular simulation and visualization
A set of tools for getting the most from your geochemical data.
The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in silico drug discovery.
Protein and molecule viewer, editor, simulator
Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.
Python script to plot periodic trends as a heat map over the periodic table of elements
Atoms In Molecules Neural Network Potential
extract and tweak data from electrochemical tests of cells
GraphNVP: An Invertible Flow Model for Generating Molecular Graphs
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
The official codebase of the paper "Chemical language modeling with structured state space sequence models"
Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
Simplifying the discovery and usage of machine-learning ready datasets in materials science and chemistry
A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".
Tools for the creation of reaction energy diagrams
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.
A python module for generating interactive views of chemical spaces.
Public Archive: Beautiful and Elegant Quantum Mechanics Visualization.
🧪 A comprehensive chemistry library for Python.
BayesGrad: Explaining Predictions of Graph Convolutional Networks
Differentiable Reacting Flow Modeling Software
Automated reaction pathway search for gas-phase molecules
A tool for spatially-aware molecule design and optimisation via Equivariant Diffusion and GCN
This library tackles the construction and efficient execution of computational chemistry workflows
An interactive Periodic Table of Elements app for the console!
⚗️ An all-in-one solution for chemical property retrieval from PubChem.
Awesome AI for chemistry papers
A Python package to calculate, visualize and analyze correlation maps of proteins.
A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.
Enable rendering Mathpix Markdown with latex and chemistry support.
Introductory data science for modern chemists.
Jupyter Widgets to interact with molecular datasets.
Implementation of the Reference Interaction-Site Model (RISM) equation
Building equivalent circuits and working up EIS data using Python
An interactive web-based UI app for REINVENT that enables users to generate input files for running REINVENT calculations.