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Burn is a next generation tensor library and Deep Learning Framework that doesn't compromise on flexibility, efficiency and portability.
- autodiff
- deep-learning
- machine-learning
- rust
Open3D: A Modern Library for 3D Data Processing
- mesh-processing
- computer-graphics
- opengl
- cpp
Efficiently computes derivatives of NumPy code.
- autograd
- automatic-differentiation
- numpy
- python
PennyLane is an open-source quantum software platform for quantum computing, quantum machine learning, and quantum chemistry. Create meaningful quantum algorithms, from inspiration to implementation.
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
POT : Python Optimal Transport
- optimal-transport
- numerical-optimization
- machine-learning
- emd
Message Passing Neural Networks for Molecule Property Prediction
- machine-learning
- chemistry
- neural-networks
- drug-discovery
Optax is a gradient processing and optimization library for JAX.
Source code of PyGAD, a Python 3 library for building the genetic algorithm and training machine learning algorithms (Keras & PyTorch).
- python
- genetic-algorithm
- optimization
- numpy
Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
- diffusion-models
- docking
- binding
- computational-biology
A research toolkit for particle swarm optimization in Python
- particle-swarm-optimization
- optimization-tools
- pso
- global-optimization
Owl - OCaml Scientific Computing @ https://ocaml.xyz
- matrix
- linear-algebra
- ndarray
- statistical-functions
:chart_with_upwards_trend: Adaptive: parallel active learning of mathematical functions
- adaptive-learning
- machine-learning
- python
- live-plots
TorchXRayVision: A library of chest X-ray datasets and models. Classifiers, segmentation, and autoencoders.
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
- machine-learning
- generative-models
- drug-discovery
- benchmark
:four_leaf_clover: Evolutionary optimization library for Go (genetic algorithm, partical swarm optimization, differential evolution)
Precision Medicine Knowledge Graph (PrimeKG)
- knowledge-graph
- precision-medicine
- therapeutics
- bioinformatics
A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
- deep-learning
- pytorch
- deep-chemistry
- graph-neural-network
DNABERT: pre-trained Bidirectional Encoder Representations from Transformers model for DNA-language in genome
- kmer
- dnabert-model
- kmer-format
- gpu
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
DiffSharp: Differentiable Functional Programming
- machine-learning
- tensor
- dotnet
- autodiff
Module for statistical learning, with a particular emphasis on time-dependent modelling
- machine-learning
- python
- point-process
- optimization
🎯 A comprehensive gradient-free optimization framework written in Python
- metaheuristics
- optimization
- optimization-algorithms
- python