A PyTorch Library for Accelerating 3D Deep Learning Research
- pytorch
- 3d-deep-learning
- neural-networks
- differentiable-rendering
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Mesa is an open-source Python library for agent-based modeling, ideal for simulating complex systems and exploring emergent behaviors.
- mesa
- agent-based-modeling
- agent-based-simulation
- simulation-framework
3D visualization and mesh analysis for science and engineering
- vtk
- python
- visualization
- 3d
Python+Numpy+OpenGL: fast, scalable and beautiful scientific visualization
:spider_web: Gmsh for Python
- python
- pypi
- mesh-generation
- engineering
In-memory nucleotide sequence k-mer counting, filtering, graph traversal and more
- dna
- k-mer
- python
- bloom-filter
A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
- deep-learning
- pytorch
- deep-chemistry
- graph-neural-network
Main yt repository
- data
- visualization
- analysis
- python
Maze Applied Reinforcement Learning Framework
A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discovery.
CASSIA: A Multi-Agent LLM-Based Single-Cell Cell Type Annotation Framework
- ai4science
- llm
- multiagent-systems
- prompt-engineering
:dart: Accurate sums and dot products for Python.
- mathematics
- numerical-methods
- engineering
- accuracy
NeoDTI: Neural integration of neighbor information from a heterogeneous network for discovering new drug-target interactions
- computational-biology
- bioinformatics
- graph-convolution
- deep-learning
Cryptographic Dataset Generation & Modelling Framework
Multi-stage Riemannian flow matching for physically valid molecular docking, with GNINA scoring, PoseBusters filtering, CLI inference, and benchmarks.
- alphafold3
- docking
- drug-design
- drug-discovery
Python Frontend to Algorithms of the Algorithm Engineering Group Heidelberg
- combinatorial-optimization
- community-detection
- dynamic-graphs
- edge-orientation