chao1224
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NeuralMD Public
NeuralMD for protein-ligand binding simulation
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ProteinDT Public
A Text-guided Protein Design Framework, Nat Mach Intell 2025
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MoleculeSTM Public
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)
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acpype Public
Forked from alanwilter/acpypeOFFICIAL: AnteChamber PYthon Parser interfacE
Python GNU General Public License v3.0 UpdatedSep 22, 2024 -
GraphCG Public
Unsupervised Discovery of Steerable Factors When Graph Deep Generative Models Are Entangled, TMLR 2024
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robocrystallographer Public
Forked from hackingmaterials/robocrystallographerAutomatic generation of crystal structure descriptions.
Python Other UpdatedJul 13, 2024 -
Geom3D Public
Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023
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ChatDrug Public
LLM for Drug Editing, ICLR 2024
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MoleculeSDE Public
A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23
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makani Public
Forked from NVIDIA/modulus-makaniMassively parallel training of machine-learning based weather and climate models
Python Other UpdatedNov 18, 2023 -
torchdiffeq Public
Forked from rtqichen/torchdiffeqDifferentiable ODE solvers with full GPU support and O(1)-memory backpropagation.
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GeoSSL Public
GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1dvR)
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GraphMVP Public
Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)
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SGNN-EBM Public
Structured Multi-task Learning for Molecular Property Prediction, AISTATS'22 (https://proceedings.mlr.press/v151/liu22e.html)
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apex Public
Forked from NVIDIA/apexA PyTorch Extension: Tools for easy mixed precision and distributed training in Pytorch
Python BSD 3-Clause "New" or "Revised" License UpdatedApr 14, 2022 -
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MolBART Public
Forked from MolecularAI/MolBARTPretrained SMILES transformation model for finetuning for diverse molecular tasks.
Python Apache License 2.0 UpdatedFeb 22, 2022 -
KV-PLM Public
Forked from thunlp/KV-PLMSource code for "A Deep-learning System Bridging Molecule Structure and Biomedical Text with Comprehension Comparable to Human Professionals"
Python UpdatedFeb 14, 2022 -
n_gram_graph Public
N-Gram Graph: Simple Unsupervised Representation for Graphs, NeurIPS'19 (https://arxiv.org/abs/1806.09206)
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pytorch-SimSiam Public
Forked from taoyang1122/pytorch-SimSiamA PyTorch re-implementation of the paper 'Exploring Simple Siamese Representation Learning'. Reproduced the 67.8% Top1 Acc on ImageNet.
Python Apache License 2.0 UpdatedMar 9, 2021 -
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SimSiam Public
Forked from PatrickHua/SimSiamA pytorch implementation for paper 'Exploring Simple Siamese Representation Learning'
Python MIT License UpdatedJan 21, 2021 -
cayman Public
Forked from pages-themes/caymanCayman is a Jekyll theme for GitHub Pages
CSS Creative Commons Zero v1.0 Universal UpdatedDec 27, 2020 -
BadGlobalMinima Public
Bad Global Minima Exist and SGD Can Reach Them, NeurIPS'20 (https://arxiv.org/abs/1906.02613)
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project Public
Forked from DeepGraphLearning/projectWebsite for research projects
HTML UpdatedDec 3, 2020 -
deepchem Public
Forked from deepchem/deepchemDemocratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
Python MIT License UpdatedSep 24, 2020