Efficiently computes derivatives of NumPy code.
- autograd
- automatic-differentiation
- numpy
- python
Repository Index
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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.
Accelerated deep learning R&D
Visualize and compare datasets, target values and associations, with one line of code.
- pandas-dataframe
- eda
- pandas
- data-exploration
:sunglasses: A curated list of robotics libraries and software
- robotics-libraries
- multibody-dynamics
- simulation
- robotics
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
MLBox is a powerful Automated Machine Learning python library.
- machine-learning
- auto-ml
- kaggle
- deep-learning
A research toolkit for particle swarm optimization in Python
- particle-swarm-optimization
- optimization-tools
- pso
- global-optimization
[CONTRIBUTORS WELCOME] Generalized Additive Models in Python
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
- machine-learning
- generative-models
- drug-discovery
- benchmark
Pythonic tool for orchestrating machine-learning/high performance/quantum-computing workflows in heterogeneous compute environments.
- hpc
- workflow
- workflow-automation
- workflow-management
TensorFlow Implementation for Computing a Semantically Segmented Bird's Eye View (BEV) Image Given the Images of Multiple Vehicle-Mounted Cameras.
- computer-vision
- machine-learning
- deep-learning
- autonomous-vehicles
A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
- deep-learning
- pytorch
- deep-chemistry
- graph-neural-network
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
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
Tools for computational pathology
- machine-learning
- digital-pathology
- computational-pathology
- biomedical-image-processing
Maze Applied Reinforcement Learning Framework
Descriptor computation(chemistry) and (optional) storage for machine learning
zoofs is a python library for performing feature selection using a variety of nature-inspired wrapper algorithms. The algorithms range from swarm-intelligence to physics-based to Evolutionary. It's easy to use , flexible and powerful tool to reduce your feature size.
- machine-learning
- python
- evolutionary-algorithms
- genetic-algorithm
ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
- quantum-mechanics
- materials-informatics
- data-science
- machine-learning