GraphDTA: Predicting drug-target binding affinity with graph neural networks
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Source code for "DeepDTA: deep drug-target binding affinity prediction"
- protein-ligand-interactions
- convolutional-neural-networks
A generic interface for the environmental perception of automated driving functions in virtual scenarios.
- asam
- osi
- open-simulation-interface
- simulation
Native R and Python sample-deletion robustness for omics: candidate certificates, minimum deletion bounds, Bioconductor model refits and donor-level pseudobulk
- bioinformatics
- exact-optimization
- metabolomics
- paired-data
OpenAeroStruct is a lightweight tool that performs aerostructural optimization using OpenMDAO.
- openmdao
- optimization
- aerodynamics
- open-source
Solve automatic numerical differentiation problems in one or more variables.
City Energy Analyst (CEA) is an open-source urban building energy modeling (UBEM) platform and computation tool for the design of low-carbon and highly efficient cities.
- python
- urban-design
- urban-analytics
- ubem
Descriptor computation(chemistry) and (optional) storage for machine learning
Bayesian Optimization using GPflow
- gpflow
- bayesian-optimization
- machine-learning
- hyperparameter-optimization
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
Open Frontier Biomolecular Intelligence
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
Source code of the Theoretical Physics Reference online book
OPEM (Open Source PEM Fuel Cell Simulation Tool)
- chemistry
- pem
- fuel-cell
- opem
Automated 3D cell detection in very large images
- microscopy
- cell-detection
- deep-learning
- image-analysis
High performance computational platform in Python for the spectral Galerkin method
- spectral-methods
- galerkin
- fenics
- turbulence
Computational economics in Python
:spider_web: Simple mesh generator inspired by distmesh.
- mesh
- finite-elements
- mathematics
- mesh-generation
The Complete Street Rule for ArcGIS CityEngine is a scenario oriented design tool intended to enable users to quickly create procedurally generated multimodal streets.
- complete
- streets
- transportation
- cityengine
Quantum Insert
- quantum-insert
- python
- detection
- pcap
PyTorch Connectomics: segmentation toolbox for EM connectomics
- computer-vision
- neuroscience
- connectomics
- pytorch
Medical LLM agent and MRI segmentation workspace built on PharmaLLM, with LangGraph, vLLM, and BEU-Net.
Simulation-based Lidar Super-resolution for Ground Vehicles
A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discovery.