shijiale0609
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alphafold2rave Public
Forked from tiwarylab/alphafold2raveJupyter Notebook MIT License UpdatedJan 7, 2025 -
MacroSimGNN Public
MacroSimGNN: Graph neural network approach for fast and accurate calculation of macromolecule similarity
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shijiale0609.github.io Public
Dr. Jiale Shi's academic website
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VortexFusion Public
Forked from kyegomez/VortexFusionTransformers + Mambas + LSTMS All in One Model
Python MIT License UpdatedDec 16, 2024 -
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alphafold3 Public
Forked from google-deepmind/alphafold3AlphaFold 3 inference pipeline.
Python Other UpdatedNov 13, 2024 -
AI2BMD Public
Forked from microsoft/AI2BMDAI-powered ab initio biomolecular dynamics simulation
Python MIT License UpdatedNov 6, 2024 -
mlcolvar Public
Forked from luigibonati/mlcolvarA unified framework for machine learning collective variables for enhanced sampling simulations
Python MIT License UpdatedOct 31, 2024 -
deepqmc Public
Forked from deepqmc/deepqmcDeep learning quantum Monte Carlo for electrons in real space
Python MIT License UpdatedOct 23, 2024 -
SciAgentsDiscovery Public
Forked from lamm-mit/SciAgentsDiscoveryPython Apache License 2.0 UpdatedSep 30, 2024 -
ac-bo-hackathon.github.io Public template
Forked from AC-BO-Hackathon/ac-bo-hackathon.github.io -
AI-Scientist Public
Forked from SakanaAI/AI-ScientistThe AI Scientist: Towards Fully Automated Open-Ended Scientific Discovery 🧑🔬
Jupyter Notebook Apache License 2.0 UpdatedAug 15, 2024 -
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pscfpp Public
Forked from dmorse/pscfppPolymer Self-Consistent Field Theory (C++/CUDA version)
C++ GNU General Public License v3.0 UpdatedJul 15, 2024 -
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MERMES Public
Forked from aspuru-guzik-group/MERMESMultimodal Reaction Mining pipeline for ElectroSynthesis: extract reaction information from figures
Python Apache License 2.0 UpdatedJul 10, 2024 -
graphrag Public
Forked from microsoft/graphragA modular graph-based Retrieval-Augmented Generation (RAG) system
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GREA Public
Forked from liugangcode/GREA[KDD'22] Source codes of "Graph Rationalization with Environment-based Augmentations"
Python MIT License UpdatedJun 16, 2024 -
GLAMOUR Public
Forked from learningmatter-mit/GLAMOURGraph Learning over Macromolecule Representations
Jupyter Notebook UpdatedJun 7, 2024 -
llm-resources Public
Forked from materials-data-facility/llm-resourcesMIT License UpdatedMay 7, 2024 -
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GraphReasoning Public
Forked from lamm-mit/GraphReasoningJupyter Notebook Apache License 2.0 UpdatedMay 4, 2024 -
BO-EMD-Materials Public
Custom-Kernel BO for Materials & Mixtures & Composites Properties Predictions
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atomistic_elastics Public
Forked from hsidky/atomistic_elasticsIn Silico Measurement of Elastic Moduli of Nematic Liquid Crystals
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poly-topoGNN-vae Public
Forked from webbtheosim/poly-topoGNN-vaeJupyter Notebook UpdatedFeb 16, 2024 -
Biodegradability_Prediction_QSAR_GCN Public
Forked from mhlee216/Biodegradability_Prediction_QSAR_GCNCode for "A Comparative Study of the Performance for Predicting Biodegradability Classification: The Quantitative Structure–Activity Relationship Model vs the Graph Convolutional Network" (https://…
Jupyter Notebook UpdatedFeb 4, 2024 -