Official repository for the Boltz biomolecular interaction models
- binding-prediction
- drug-discovery
- protein-structure
Repository Index
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3D visualization and mesh analysis for science and engineering
- vtk
- python
- visualization
- 3d
Trainable, memory-efficient, and GPU-friendly PyTorch reproduction of AlphaFold 2
- pytorch
- protein-structure
- alphafold2
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.
- differential-equations
- differentialequations
- julia
- ode
High-performance C++ library for multiphysics and multibody dynamics simulations
Public development project of the LAMMPS MD software package
- molecular-dynamics
- lammps
- simulation
- kokkos
Multi-platform, free open source software for visualization and image computing.
- medical-imaging
- vtk
- itk
- python
a programming library with geometric algorithms
- graphics-libraries
- graphics-programming
- mesh-generation
- mesh-processing
Fast numerical array expression evaluator for Python, NumPy, Pandas, PyTables and more
Message Passing Neural Networks for Molecule Property Prediction
- machine-learning
- chemistry
- neural-networks
- drug-discovery
Powerful modern math library for PHP: Features descriptive statistics and regressions; Continuous and discrete probability distributions; Linear algebra with matrices and vectors, Numerical analysis; special mathematical functions; Algebra
PyWavelets - Wavelet Transforms in Python
- wavelets
- wavelet-transform
- signal-processing
- image-processing
Optax is a gradient processing and optimization library for JAX.
CasADi is a symbolic framework for numeric optimization implementing automatic differentiation in forward and reverse modes on sparse matrix-valued computational graphs. It supports self-contained C-code generation and interfaces state-of-the-art codes such as SUNDIALS, IPOPT etc. It can be used from C++, Python, Matlab/Octave, Julia or Javascript
- optimization
- nonlinear
- derivatives
- code-generation
Arbitrary-precision arithmetic library for PHP
- php
- arbitrary-precision
- biginteger
- bigdecimal
[Deprecated] Use Cornerstone3D Instead https://cornerstonejs.org/
- javascript
- cornerstone
- dicom
- medical-imaging
An implementation of chunked, compressed, N-dimensional arrays for Python.
- zarr
- ndimensional-arrays
- compressed
- python
Chai-1, SOTA model for biomolecular structure prediction
USD BRep is a standalone C++ and Python library for NURBS-based boundary representation (BRep) solid modeling
SIMD-accelerated distances, dot products, matrix ops, geospatial & geometric kernels for 16 numeric types — from 6-bit floats to 64-bit complex — across x86, Arm, RISC-V, and WASM, with bindings for Python, Rust, C, C++, Swift, JS, and Go 📐
Code for the ProteinMPNN paper
Linear algebra, eigenvalues, FFT, Bessel, elliptic, orthogonal polys, geometry, NURBS, numerical quadrature, 3D transfinite interpolation, random numbers, Mersenne twister, probability distributions, optimisation, differential equations.
- scientific-computing
- linear-algebra
- differential-equations
- sparse-systems
The Control Toolbox - An Open-Source C++ Library for Robotics, Optimal and Model Predictive Control
- optimal-control
- model-predictive-control
- ilqr
- ilqg
Deep probabilistic analysis of single-cell and spatial omics data
- scrna-seq
- variational-bayes
- variational-autoencoder
- cite-seq