Wrapper for RDKit's RunReactants to improve stereochemistry handling
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ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
- quantum-mechanics
- materials-informatics
- data-science
- machine-learning
The V Tensor Library
- v
- hacktoberfest
- autograd
- deep-learning
Open-source software for exploring and analyzing large, high-dimensional image-derived data.
- cellprofiler-analyst
- cellprofiler
- image-analysis
- machine-learning
Sparse matrix formats for linear algebra supporting scientific and machine learning applications
- go
- golang
- matrix
- scientific-computing
Scientific computing in pure Crystal
- crystal
- linear-algebra
- machine-learning
- autograd
Optimising chemical reactions using machine learning
- chemistry
- machine-learning
- optimization
- bayesian-optimization
⚡ Open-source software for deep learning-based digital pathology
- deep-learning
- machine-learning
- digital-pathology
- computational-pathology
Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
- cheminformatics
- dft-calculations
- automation
- feature
Axon/Myelin segmentation using Deep Learning
- deep-learning
- machine-learning
- myelin
- axon
Accelerated tensor operations and dynamic neural networks based on reverse mode automatic differentiation for every device that can run Swift - from watchOS to Linux
- deep-learning
- deep-neural-networks
- gradient-descent
- automatic-differentiation
NeoDTI: Neural integration of neighbor information from a heterogeneous network for discovering new drug-target interactions
- computational-biology
- bioinformatics
- graph-convolution
- deep-learning
👩💻 Matrix and other math, accelerated by WebGPU and WASM
Peax is a tool for interactive visual pattern search and exploration in epigenomic data based on unsupervised representation learning with autoencoders
- epigenomics
- pattern-search
- data-visualization
- interactive-machine-learning
Machine learning for Analysis of Proteomics in Spatial biology - Nature Communications
- cell-annotation
- multiplexed-imaging
- mpif
C# math expression library with symbolic computation support
- csharp
- dotnet
- expression-parser
- math
MCP server for spatial transcriptomics analysis through natural language interfaces.
- bioinformatics
- cell-communication
- deconvolution
- machine-learning
Multi-stage Riemannian flow matching for physically valid molecular docking, with GNINA scoring, PoseBusters filtering, CLI inference, and benchmarks.
- alphafold3
- docking
- drug-design
- drug-discovery
Java Scientific Computing Library - Signal Processing, FFT, Filters, PSD, DCT, SciPy-like APIs for JVM & Android used in Machine Learning and Data Science.
- android
- java
- python
- scipy
Accurate segmentation of bacterial microscope images using deep learning synthetically generated image data.
- microscopy
- image-processing
- segmentation
- biology
Workbench for practical machine learning in Ruby.
- machine-learning
- machine-learning-algorithms
- neural-network
- neural-networks
chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models
Quartz - A Crystal Modeling & Simulation framework
- quartz
- simulation
- modeling
- pdevs
Games math library for D
- dlang
- math
- nogc