YKQ98/Matformer
Official code for Periodic Graph Transformers for Crystal Material Property Prediction (NeurIPS 2022)
Postdoc @ Princeton CS
Repositories
YKQ98/Mat2Seq
Forked from AIRS repo (https://github.com/divelab/AIRS). Mat2Seq (NeurIPS 2024) implementation.
YKQ98/fairchem
FAIR Chemistry's library of machine learning methods for chemistry
YKQ98/ComFormer
Forked from AIRS repo (https://github.com/divelab/AIRS). The implementation of Complete and Efficient Graph Transformers for Crystal Material Property Prediction (ICLR 2024).
YKQ98/virtual-lab
A virtual lab of LLM agents for science research
YKQ98/GMTNet
Forked from AIRS repo (https://github.com/divelab/AIRS). The implementation of A Space Group Symmetry Informed Network for O(3) Equivariant Crystal Tensor Prediction (ICML 2024).
YKQ98/LatentDiff
LatentDiff implementation forked from AIRS.
YKQ98/crystal-text-llm
Large language models to generate stable crystals.
YKQ98/mace
MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
YKQ98/AIRS
Artificial Intelligence Research for Science (AIRS)
YKQ98/pymatgen
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.
YKQ98/cdvae
An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]
YKQ98/M2Hub
YKQ98/jarvis_leaderboard
This project provides benchmark-performances for materials science applications including Artificial Intelligence (AI), Electronic Structure (ES), Force-field (FF), Quantum Computation (QC) and Experiments (EXP) methods.
YKQ98/m3gnet
Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.
YKQ98/GeoDiff
Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).
YKQ98/e3_diffusion_for_molecules
YKQ98/score_sde
Official code for Score-Based Generative Modeling through Stochastic Differential Equations (ICLR 2021, Oral)
YKQ98/pytorch_geometric
Graph Neural Network Library for PyTorch
YKQ98/pytorch
Tensors and Dynamic neural networks in Python with strong GPU acceleration
YKQ98/fairseq
Facebook AI Research Sequence-to-Sequence Toolkit written in Python.
YKQ98/alignn
Atomistic Line Graph Neural Network
YKQ98/IMMagician
YKQ98/jarvis
JARVIS-Tools: an open-source software package for data-driven atomistic materials design
YKQ98/DIG
A library for graph deep learning research
YKQ98/WiseKeep
Wise Keep--Java programming class project