Stars
Descriptors (isometry invariants) of crystals based on geometry.
Multimodal Transformer for Predicting Global Minimum Adsorption Energy
Generation of molecular crystal structures and robust workflows for polymorph prediction
Molecular Crystal Simulation Library (mcse) is an open-source Python package for manipulating and analyzing molecular crystal structures
Code for “FlowMM Generating Materials with Riemannian Flow Matching” and "FlowLLM: Flow Matching for Material Generation with Large Language Models as Base Distributions"
Implementation for MOFFlow: Flow Matching for Structure Prediction of Metal-Organic Frameworks
DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules…
ImageMol is a molecular image-based pre-training deep learning framework for computational drug discovery.
Official implementation of SketchMol.
Multi-modal conditioning diffusion model for MOFs generation
ProCyon: A multimodal foundation model for protein phenotypes
A learning project for building local knowledge bases from PDFs using LangChain, supporting multiple LLMs (DeepSeek, OpenAI). Features include PDF processing, knowledge graph construction, and natu…
Official implementation of MatterGen -- a generative model for inorganic materials design across the periodic table that can be fine-tuned to steer the generation towards a wide range of property c…
ixsluo / cond-cdvae
Forked from txie-93/cdvaeAn SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]
Research repository for the proposed equivariant graph attention network that operates on large biomolecules proposed by Le et al. (2022)
Artificial Intelligence Research for Science (AIRS)
The official code respository for "Crystalformer: Infinitely Connected Attention for Periodic Structure Encoding" (ICLR 2024)
[ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"
Wyckoff Inorganic Crystal Generator Framework
Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)