All software
haddock3
Haddock3 (High Ambiguity Driven protein-protein DOCKing) is a modular software for for the integrative modeling and refinement of biomolecular complexes.
- biomolecular complexes
- docking
- energetics
- + 4
- BitBake
- C
- C++
- + 11
MS2DeepScore
Deep learning based similarity measure of mass spectrometry data.
- Jupyter Notebook
- Python
NNPDF
Fitting proton substructure to observation data using neural networks
- Machine learning
- C
- CSS
- HTML
- + 5
ESMValCore
ESMValTool Core: core functionalities and driver for ESMValTool, a community diagnostic and performance metrics tool for routine evaluation of Earth System Models in CMIP.
- Big data
- Optimized data handling
- Visualization
- + 1
- Dockerfile
- HTML
- JavaScript
- + 4
Scholia
Graphical User Interface around Wikidata that uses SPARQL to collect data
- Wikidata
- CSS
- Dockerfile
- HTML
- + 3
GrainLearning
Unsure about the parameters of your grains in a computer simulation? Use Iterative Bayesian Filtering to learn parameter distributions from limited data. Is your model running slowly? Speed up your simulations with machine-learning surrogates. All these features are integrated within GrainLearning.
- Bayesian Inference
- Data assimilation
- Machine learning
- + 2
- Jupyter Notebook
- PureBasic
- Python
- + 1
PROTEUS
PROTEUS is a Python framework that simulates the coupled evolution of the atmospheres and interiors of rocky planets.
- Exoplanets
- model coupling
- Julia
- Jupyter Notebook
- Python
- + 2
Ersilia Model Hub
The Ersilia Model Hub is an open source platform to serve AI/ML models for infectious disease drug discovery.
- AI
- Chemistry
- Drug discovery
- + 1
- Dockerfile
- Jupyter Notebook
- Python
dtscalibration
A Python package to load raw Distributed Temperature Sensing (DTS) files, perform a calibration, and plot the result.
- calibration
- DTS
- fiber optic
- + 1
- Jupyter Notebook
- Python
QMflows
Construction and efficient execution of computational chemistry workflows.
- Multi-scale & multi model simulations
- Workflow technologies
- Jupyter Notebook
- Python
- Shell
GSA report
GSAreport is an application to easily generate reports that describe the global sensitivities of your input parameters as best as possible. You can use the reporting application to inspect which features are important for a given real world function / simulator or model.
- Explainable AI
- Machine learning
- python
- + 1
- CSS
- HTML
- Jupyter Notebook
- + 1
IUI2025_ConvXAI
User Interaction Dataset associated with IUI 2025 paper "Is Conversational XAI All You Need? Human-AI Decision Making With a Conversational XAI Assistant"
- Appropriate Reliance
- Conversational XAI Interface
- Human-AI Decision Making
- Jupyter Notebook
- Markdown
- Other
- + 1