A PyTorch Library for Accelerating 3D Deep Learning Research
- pytorch
- 3d-deep-learning
- neural-networks
- differentiable-rendering
Repository Index
47,133 repositories indexed
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Official repository for the Boltz biomolecular interaction models
- binding-prediction
- drug-discovery
- protein-structure
Trainable, memory-efficient, and GPU-friendly PyTorch reproduction of AlphaFold 2
- pytorch
- protein-structure
- alphafold2
NSGA2, NSGA3, R-NSGA3, MOEAD, Genetic Algorithms (GA), Differential Evolution (DE), CMAES, PSO
- optimization
- multi-objective-optimization
- nsga2
- nsga3
Message Passing Neural Networks for Molecule Property Prediction
- machine-learning
- chemistry
- neural-networks
- drug-discovery
Chai-1, SOTA model for biomolecular structure prediction
A set of documented functions for simulating the performance of photovoltaic energy systems.
- solar-energy
- python
- renewable-energy
- renewables
:chart_with_upwards_trend: Adaptive: parallel active learning of mathematical functions
- adaptive-learning
- machine-learning
- python
- live-plots
Fast NumPy array functions written in C
- c
- python
- numpy
- fast
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
Interactive network visualization in Python and Dash, powered by Cytoscape.js
- plotly-dash
- plotly
- dash
- cytoscape
⚗ A package useful for chemistry written in Python
- chemistry
- physical-chemistry
- chemical-kinetics
- chemical-formulas
A Free and Open Source Python Library for Multiobjective Optimization
- optimization
- multiobjective
- evolutionary
- algorithm
An elegant Python interface for visualization on the web platform to interactively generate insights into multidimensional images, point sets, and geometry.
- itk
- insight-toolkit
- jupyter
- jupyter-widget
Automated Attack Simulation in the Cloud, complete with detection use cases.
The open source air traffic simulator
- python
- traffic
- aircraft
- simulation
Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)
Engine for AI/ML/Data tracking, visualization, explainability, drift detection, and dashboards for Polyaxon.
- pandas
- pandas-summary
- dataframes
- data-science
cell detection in calcium imaging recordings
- imaging
- neuroscience
- data-analysis
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
- cookiecutter
- python-packages
- molecular-sciences
- conda-environment
A High-Level Abstraction Framework for Quantum Algorithms
A generic interface for the environmental perception of automated driving functions in virtual scenarios.
- asam
- osi
- open-simulation-interface
- simulation
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