Simulation platform for general-purpose robotics & embodied AI learning.
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A Python implementation of global optimization with gaussian processes.
- optimization
- gaussian-processes
- bayesian-optimization
- python
OHIF zero-footprint DICOM viewer and oncology specific Lesion Tracker, plus shared extension packages
- nci-itcr
- nci-qin
- quantitative-imaging
- imaging-informatics
Eclipse SUMO is an open source, highly portable, microscopic and continuous traffic simulation package designed to handle large networks. It allows for intermodal simulation including pedestrians and comes with a large set of tools for scenario creation.
- traffic
- simulation
- transport
Bayesian optimization in PyTorch
Biological foundation modeling from molecular to genome scale
Spearmint Bayesian optimization codebase
The Polygon Mesh Processing Library
- mesh-processing
- geometry-processing
- polygon-mesh
- triangle-mesh
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
- chemistry
- chemical-data
- cheminformatics
- c-plus-plus
Scientific workflow engine designed for simplicity & scalability. Trivially transition between one off use cases to massive scale production environments
Polygonal Surface Reconstruction from Point Clouds (C++ & Python)
- surface-reconstruction
- urban-modeling
- urban-reconstruction
- primitive-extraction
An axiom-free formalization of category theory in Coq for personal study and practical work
- category-theory
- coq
- monad
- profunctor
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
A Go package for engineering organisms.
- synthetic-biology
- synbio
- genetic-engineering
- molecular-biology
Molecular Processing Made Easy.
- python
- molecule
- rdkit
- drug-discovery
Generative biopolymer design with rich conditioning.
A Euclidean diffusion model for structure-based drug design.
- ddpm
- drug-design
- equivariance
- generative-model
bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.
- huggingface
- bert
- chemical-modelling
- chemical-smiles-data
Official repository for the ProteinGym benchmarks
- benchmark
- computational-biology
- protein
- protein-design
Simulation for spacecraft attitude control system analysis and design
PyKEP is a scientific library providing basic tools for research in interplanetary trajectory design.
- interplanetary
- mission-analysis
- astrodynamics
- aerospace
A library designed to ease geographic coordinate format conversions, and determine sun/moon information in C#
- moon
- coordinates
- longitude
- latitude
Deep Reinforcement Learning for de-novo Drug Design
- deeplearning
- reinforcement-learning
- cheminformatics
- molecular-modeling
The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)
- ai-for-science
- diffusion-models
- drug-design
- equivariant-networks