Python-centric Cookiecutter for Molecular Computational Chemistry Packages
- cookiecutter
- python-packages
- molecular-sciences
- conda-environment
Repository Index
47,133 repositories indexed
145–168 of 255 · Most stars
A dependency-free cross-platform swiss army knife for PDB files.
- python
- protein
- pdb
- bioinformatics
A High-Level Abstraction Framework for Quantum Algorithms
The fastest automatic differentiation library for C++, with Python bindings. Forward, adjoint and higher-order derivatives, checkpointing, Eigen support and JIT. Reproducible benchmarks against CppAD, Adept and autodiff.
- automatic-differentiation
- aad
- algorithmic-differentiation
- autodiff
Benchmarking analysis of data integration tools
Parsers and algorithms for computational chemistry logfiles
- python
- computational-chemistry
- quantum-chemistry
The repository host gives no description.
A model generator for energy system modelling and optimisation (LP/MILP).
- energy
- energy-system
- modelling
- modelling-framework
Iterative Linear Quadratic Regulator with auto-differentiatiable dynamics models
- trajectory-optimization
- differential-dynamic-programming
- theano
- dynamics-models
GEARS is a geometric deep learning model that predicts outcomes of novel multi-gene perturbations
Multibody dynamics tool kit.
- python
- dynamics
- physics
- simulation
Universal cheminformatics toolkit, utilities and database search tools
- indigo
- bingo
- cheminformatics
- chemistry
Python library for multilinear algebra and tensor factorizations
Quantum Computer Library for Everyone
- quantum
- python
- quantum-computing
- quantum-algorithms
Pathology Language and Image Pre-Training (PLIP) is the first vision and language foundation model for Pathology AI (Nature Medicine). PLIP is a large-scale pre-trained model that can be used to extract visual and language features from pathology images and text description. The model is a fine-tuned version of the original CLIP model.
- artificial-intelligence
- clip
- pathology
- vision-and-language
An extension for Inkscape that makes it easier to draw optical diagrams.
- inkscape-extension
- optics-simulation
- python
- optics
Neural networks toolbox focused on medical image analysis
- python
- keras
- convolutional-neural-networks
- brain
A fully featured, pythonic library for representing and using quaternions
The repository host gives no description.
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
UCE is a zero-shot foundation model for single-cell gene expression data
Produce a sharp image of a planetary system object (moon, sun, planets) from many seeing-affected frames according to the "lucky imaging" technique.
pyMOR - Model Order Reduction with Python
- python
- model-reduction
- model-order-reduction
- control-systems
Image restoration for fluorescence microscopy