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Lists (12)
Starred repositories
MBX is an energy and force calculator for data-driven many-body simulations.
Molecular conformer generation using enhanced sampling methods
Advancing Molecular Machine (Learned) Representations with Stereoelectronics-Infused Molecular Graphs
Delta^2 ML model that takes GFN2-xTB level geometries and energies to provide DFT and G4-level energy prediction.
Add NME and ACE chemical groups to protein terminal residues
The architector python package - for 3D metal complex design. C22085
This is the homepage of a new book entitled "Mathematical Foundations of Reinforcement Learning."
Predict materials properties using only the composition information!
baopengbp / pyscf-forge
Forked from pyscf/pyscf-forgepyscf-forge is a staging ground for code that may be suitable for pyscf-core
Python tool for converting files and office documents to Markdown.
About code release of "Transolver: A Fast Transformer Solver for PDEs on General Geometries", ICML 2024 Spotlight. https://arxiv.org/abs/2402.02366
PyPy is a very fast and compliant implementation of the Python language.
Implementation of paper "Uni-3DAR: Unified 3D Generation and Understanding via Autoregression on Compressed Spatial Tokens"
Tree-Invent: A novel molecular generative model constrained with topological tree
Code to accompany the reply to comment on "Physics-based representations for machine learning properties of chemical reactions".
Platforms to predict reactivity for substitution reactions.
Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.
distill repo with submoduled fairchem
libefp2 / libefp
Forked from ilyak/libefpParallel implementation of the Effective Fragment Potential Method
zadorlab / PESViewer
Forked from rubenvdvijver/PESViewerDepiction of Potential Energy Surfaces
An interactive python package for drawing chemical reaction energy level diagrams
A python script to plot an energy level diagram from an input file.