Spearmint Bayesian optimization codebase
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Gazebo database of SDF models. This is a predecessor to https://app.gazebosim.org
- gazebo
- simulation
- robot-simulation
- robotics
Notebooks for financial economics. Keywords: Jupyter notebook pandas Federal Reserve FRED Ferbus GDP CPI PCE inflation unemployment wage income debt Case-Shiller housing asset portfolio equities SPX bonds TIPS rates currency FX euro EUR USD JPY yen XAU gold Brent WTI oil Holt-Winters time-series forecasting statistics econometrics
- jupyter-notebook
- pandas
- federal-reserve
- gdp
TorchXRayVision: A library of chest X-ray datasets and models. Classifiers, segmentation, and autoencoders.
- medical-imaging
- medical-ai
- deep-learning
- machine-learning
Scientific workflow engine designed for simplicity & scalability. Trivially transition between one off use cases to massive scale production environments
Public/backup repository of the GROMACS molecular simulation toolkit. Please do not mine the metadata blindly; we use https://gitlab.com/gromacs/gromacs for code review and issue tracking.
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
Tasks Assessing Protein Embeddings (TAPE), a set of five biologically relevant semi-supervised learning tasks spread across different domains of protein biology.
- deep-learning
- protein-sequences
- protein-structure
- semi-supervised-learning
Official release of the ProGen models
- language-model
- protein
- generative-model
Cosette is an automated SQL solver.
FiPy is a Finite Volume PDE solver written in Python
- scientific-computing
- scientific-computing-with-python
- phase-field
- materials-science
OmegaFold Release Code
A Euclidean diffusion model for structure-based drug design.
- ddpm
- drug-design
- equivariance
- generative-model
[ICLR 2024] DNABERT-2: Efficient Foundation Model and Benchmark for Multi-Species Genome
- dataset
- dna
- dna-processing
- dna-training
Sequential regulatory activity predictions with deep convolutional neural networks.
Exascale multiphase flow solver — 2025 Gordon Bell Prize Finalist | 200T grid points on 43K+ GPUs
- gpu
- exascale
- cfd
- fortran
Universal cheminformatics toolkit, utilities and database search tools
- indigo
- bingo
- cheminformatics
- chemistry
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
Ark -- Archetype-based Entity Component System (ECS) for Go.
- ecs
- entity-component-system
- go
- golang
Kaapana is an open source toolkit for state of the art platform provisioning in the field of medical data analysis. The applications comprise AI-based workflows and federated learning scenarios with a focus on radiological and radiotherapeutic imaging. The name Kaapana comes from the Hawaiian word kaʻāpana, meaning "distributor" or "part".
- imaging
- ai
- cloud-computing
- medical-imaging
ChEMBL database structure pipelines
Graph-based molecule modeling toolkit for cheminformatics
- cheminformatics
- molecular-modeling
- chemistry
- toolkit