shijiale0609
Postdoc@MIT, PhD@University of Notre Dame. BS@PKU. Focus on AI for Science and LLM.
MITCambridge, MA
Pinned Repositories
Polymer-Ensemble-Similarity
Calculating Pairwise Similarity of Polymer Ensembles via Earth Mover’s Distance
Polymer-Graph-Similarity
Quantifying Pairwise Chemical Similarity for Polymers
ACMS60212FinalProject21Fall
ACMS60212 Final Project for 21Fall
BO-EMD-Materials
Custom-Kernel BO for Materials & Mixtures & Composites Properties Predictions
clustersFES
Free Energy Surface of Au/Ag/Pt clusters by Qbox+SSAGES
KG-RAG-LLM-Polymers
ML_PSI
nddiss
LaTeX style for Notre Dame Dissertations
shijiale0609.github.io
Dr. Jiale Shi's academic website
TL_PSI
Transfer Learning Study of sequential polymer surface interactions with different patterned surfaces.
shijiale0609's Repositories
shijiale0609/KG-RAG-LLM-Polymers
shijiale0609/shijiale0609.github.io
Dr. Jiale Shi's academic website
shijiale0609/BO-EMD-Materials
Custom-Kernel BO for Materials & Mixtures & Composites Properties Predictions
shijiale0609/atomistic_elastics
In Silico Measurement of Elastic Moduli of Nematic Liquid Crystals
shijiale0609/book2
shijiale0609/books
shijiale0609/graphrag
A modular graph-based Retrieval-Augmented Generation (RAG) system
shijiale0609/SimGNN
A PyTorch implementation of "SimGNN: A Neural Network Approach to Fast Graph Similarity Computation" (WSDM 2019).
shijiale0609/ac-bo-hackathon.github.io
shijiale0609/AI-Scientist
The AI Scientist: Towards Fully Automated Open-Ended Scientific Discovery 🧑🔬
shijiale0609/AI2BMD
AI-powered ab initio biomolecular dynamics simulation
shijiale0609/alphafold3
AlphaFold 3 inference pipeline.
shijiale0609/awesome-tips
shijiale0609/Biodegradability_Prediction_QSAR_GCN
Code for "A Comparative Study of the Performance for Predicting Biodegradability Classification: The Quantitative Structure–Activity Relationship Model vs the Graph Convolutional Network" (https://doi.org/10.1021/acsomega.1c06274)
shijiale0609/CBE60499
Nonlinear and Stochastic Optimization. https://ndcbe.github.io/CBE60499/
shijiale0609/ChemLLMBench
shijiale0609/data_mining_workshop
shijiale0609/DS5001-2024-01-R
Exploratory Text Analytics
shijiale0609/e3_diffusion_for_molecules
shijiale0609/Eunomia
Chemist AI Agent for Developing Materials Datasets with Natural Language Prompts
shijiale0609/GLAMOUR
Graph Learning over Macromolecule Representations
shijiale0609/GraphReasoning
shijiale0609/GREA
[KDD'22] Source codes of "Graph Rationalization with Environment-based Augmentations"
shijiale0609/llm-resources
shijiale0609/MERMES
Multimodal Reaction Mining pipeline for ElectroSynthesis: extract reaction information from figures
shijiale0609/mlcolvar
A unified framework for machine learning collective variables for enhanced sampling simulations
shijiale0609/poly-topoGNN-vae
shijiale0609/polymer_visual
shijiale0609/PolymerPhysicsHub
PolymerPhysicsHub
shijiale0609/pscfpp
Polymer Self-Consistent Field Theory (C++/CUDA version)