Stars
Composable transformations of Python+NumPy programs: differentiate, vectorize, JIT to GPU/TPU, and more
A cross-platform, OpenGL terminal emulator.
An extremely fast Python linter and code formatter, written in Rust.
Flax is a neural network library for JAX that is designed for flexibility.
A deep learning package for many-body potential energy representation and molecular dynamics
A curated list of awesome responsible machine learning resources.
Message Passing Neural Networks for Molecule Property Prediction
Differentiable, Hardware Accelerated, Molecular Dynamics
A toolkit for visualizations in materials informatics.
A workflow for reproducible and open scientific articles
An implementation of chunked, compressed, N-dimensional arrays for Python.
TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentials. It was originally developed and is currently maintained …
Nvim Treesitter configurations and abstraction layer
Lightning-UQ-Box: Uncertainty Quantification for Neural Networks with PyTorch and Lightning
Transparent proxy server that works as a poor man's VPN. Forwards over ssh. Doesn't require admin. Works with Linux and MacOS. Supports DNS tunneling.
strip output from Jupyter and IPython notebooks
Distributed Asynchronous Hyperparameter Optimization in Python
A scikit-learn-compatible library for estimating prediction intervals and controlling risks, based on conformal predictions.
Efficiently computes derivatives of NumPy code.
sbi is a Python package for simulation-based inference, designed to meet the needs of both researchers and practitioners. Whether you need fine-grained control or an easy-to-use interface, sbi has …
Neural Network Many-Body Wavefunction Reconstruction
Xournal++ is a handwriting notetaking software with PDF annotation support. Written in C++ with GTK3, supporting Linux (e.g. Ubuntu, Debian, Arch, SUSE), macOS and Windows 10. Supports pen input fr…
Powerful, efficient particle trajectory analysis in scientific Python.
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.