Pinned Repositories
ChatDrug
LLM for Drug Editing, ICLR 2024
Geom3D
Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023
GeoSSL
GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1dvR)
GraphMVP
Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)
Loss-Balanced-Task-Weighting
Loss-Balanced Task Weighting to Reduce Negative Transfer in Multi-Task Learning, AAAI-SA'19
MoleculeSDE
A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23
MoleculeSTM
Multi-modal Molecule Structure-text Model for Text-based Editing and Retrieval, Nat Mach Intell 2023 (https://www.nature.com/articles/s42256-023-00759-6)
n_gram_graph
N-Gram Graph: Simple Unsupervised Representation for Graphs, NeurIPS'19 (https://arxiv.org/abs/1806.09206)
ProteinDT
A Text-guided Protein Design Framework, Nat Mach Intell 2025 (https://www.nature.com/articles/s42256-025-01011-z)
SGNN-EBM
Structured Multi-task Learning for Molecular Property Prediction, AISTATS'22 (https://proceedings.mlr.press/v151/liu22e.html)
chao1224's Repositories
chao1224/MoleculeSTM
Multi-modal Molecule Structure-text Model for Text-based Editing and Retrieval, Nat Mach Intell 2023 (https://www.nature.com/articles/s42256-023-00759-6)
chao1224/GraphMVP
Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)
chao1224/ChatDrug
LLM for Drug Editing, ICLR 2024
chao1224/Geom3D
Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023
chao1224/ProteinDT
A Text-guided Protein Design Framework, Nat Mach Intell 2025 (https://www.nature.com/articles/s42256-025-01011-z)
chao1224/GeoSSL
GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1dvR)
chao1224/n_gram_graph
N-Gram Graph: Simple Unsupervised Representation for Graphs, NeurIPS'19 (https://arxiv.org/abs/1806.09206)
chao1224/MoleculeSDE
A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23
chao1224/SGNN-EBM
Structured Multi-task Learning for Molecular Property Prediction, AISTATS'22 (https://proceedings.mlr.press/v151/liu22e.html)
chao1224/BioChemGNN_Dense
chao1224/NeuralMD
NeuralMD for protein-ligand binding simulation
chao1224/BadGlobalMinima
Bad Global Minima Exist and SGD Can Reach Them, NeurIPS'20 (https://arxiv.org/abs/1906.02613)
chao1224/AssembleFlow
Code for AssembleFlow, ICLR 2025
chao1224/BioChemGNN
chao1224/GraphCG
Unsupervised Discovery of Steerable Factors When Graph Deep Generative Models Are Entangled, TMLR 2024
chao1224/BadGlobalMinima_toy_example
chao1224/CrystalFlow
chao1224/NeuralCrystal
chao1224/torchdiffeq
Differentiable ODE solvers with full GPU support and O(1)-memory backpropagation.
chao1224/acpype
OFFICIAL: AnteChamber PYthon Parser interfacE
chao1224/apex
A PyTorch Extension: Tools for easy mixed precision and distributed training in Pytorch
chao1224/cayman
Cayman is a Jekyll theme for GitHub Pages
chao1224/deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
chao1224/KV-PLM
Source code for "A Deep-learning System Bridging Molecule Structure and Biomedical Text with Comprehension Comparable to Human Professionals"
chao1224/makani
Massively parallel training of machine-learning based weather and climate models
chao1224/MolBART
Pretrained SMILES transformation model for finetuning for diverse molecular tasks.
chao1224/project
Website for research projects
chao1224/pytorch-SimSiam
A PyTorch re-implementation of the paper 'Exploring Simple Siamese Representation Learning'. Reproduced the 67.8% Top1 Acc on ImageNet.
chao1224/robocrystallographer
Automatic generation of crystal structure descriptions.
chao1224/SimSiam
A pytorch implementation for paper 'Exploring Simple Siamese Representation Learning'