A Python implementation of global optimization with gaussian processes.
- optimization
- gaussian-processes
- bayesian-optimization
- python
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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
PennyLane is an open-source quantum software platform for quantum computing, quantum machine learning, and quantum chemistry. Create meaningful quantum algorithms, from inspiration to implementation.
A python module for scientific analysis of 3D data based on VTK and Numpy
- 3d-graphics
- vtk
- 3d
- mesh
An implementation of chunked, compressed, N-dimensional arrays for Python.
- zarr
- ndimensional-arrays
- compressed
- python
Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
- diffusion-models
- docking
- binding
- computational-biology
Firedrake is an automated system for the portable solution of partial differential equations using the finite element method (FEM)
Simple finite element assemblers
- fem
- python
- pde
Main yt repository
- data
- visualization
- analysis
- python
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
A coherent Ansible roles collection to simply deploy clusters of nodes.
Safe Bayesian Optimization
- gaussian-processes
- optimization
- robotics
- reinforcement-learning
A fast MDCT implementation using SciPy and FFTs
- scientific-computing
- signal-processing
- scipy
- audio-analysis
Generative models for transcriptomic-driven or protein-driven molecular design (PaccMann^RL).
- deep-reinforcement-learning
- generative-model
- vae
- molecule-generation