Projects that have a higher project-quality score compared to the last update. There might be a variety of reasons, such as increased downloads or code activity.
- PyG Models (🥇35 · ⭐ 22K · 📈) - Representation learning models implemented in PyTorch Geometric.
MITgeneral-ml - DeepChem (🥇35 · ⭐ 5.7K · 📈) - Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology.
MIT - DeePMD-kit (🥇29 · ⭐ 1.6K · 📈) - A deep learning package for many-body potential energy representation and molecular dynamics.
LGPL-3.0C++ - SchNetPack (🥇28 · ⭐ 810 · 📈) - SchNetPack - Deep Neural Networks for Atomistic Systems.
MIT - SpheriCart (🥇18 · ⭐ 76 · 📈) - Multi-language library for the calculation of spherical harmonics in Cartesian coordinates.
MIT
Projects that have a lower project-quality score compared to the last update. There might be a variety of reasons such as decreased downloads or code activity.
- pymatviz (🥈21 · ⭐ 180 · 📉) - A toolkit for visualizations in materials informatics.
MITgeneral-toolprobabilistic - GlassPy (🥈13 · ⭐ 29 · 📉) - Python module for scientists working with glass materials.
GPL-3.0 - SiMGen (🥈12 · ⭐ 17 · 📉) - Zero Shot Molecular Generation via Similarity Kernels.
MITviz - MALADA (🥉2 · ⭐ 1 · 📉) - MALA Data Acquisition: Helpful tools to build data for MALA.
BSD-3