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Multi-language suite for high-performance solvers of differential equations and scientific machine learning (SciML) components. Ordinary differential equations (ODEs), stochastic differential equations (SDEs), delay differential equations (DDEs), differential-algebraic equations (DAEs), and more in Julia.
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
⚗ A package useful for chemistry written in Python
RNA Velocity generalized through dynamical modeling
A Python native dynamical system simulation framework in the block diagram paradigm.
bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.
Open Parser for Systematic IUPAC Nomenclature. Chemical name to structure conversion
a unified framework for modeling chemically reactive systems
A Python interface to access neuroanatomical atlases
ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
Optimising chemical reactions using machine learning
Chemical 2D structure editor application/applet based on the Chemistry Development Kit
High-Dimensional Gene Expression and Morphology Profiles of Cells across 28,000 Genetic and Chemical Perturbations
NASA/JPL SPICE Toolkit for C – patched for cross-platform compatibility
Astronomical FITS image analysis tool for detecting asteroids, comets, satellites, moving objects, and transients in astrophotography data.