yingli2009's repositories
AI4PFAS
Dataset and code for "Uncertainty-Informed Deep Transfer Learning of PFAS Toxicity"
B3DB
A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.
chemprop
Message Passing Neural Networks for Molecule Property Prediction
de_novo_design_RNN
Code for "De novo molecular design with chemical language models"
Eunomia
Chemist AI Agent for Developing Materials Datasets with Natural Language Prompts
exmol
Explainer for black box models that predict molecule properties
Generative-AI-Tutorial
A subjective learning guide for generative AI research
HAPPY
Polymer QSPR model using Deep Learning
hgraph2graph
Hierarchical Generation of Molecular Graphs using Structural Motifs
htp_md
Shared repo for trajectory analysis and infrastructure development
m2o-head-tail-assign
This tool performs the polymerization of monomers assigning the head and tail atom positions at the oligomer.
MCMG
MCMG_V1
MLforMaterials
Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)
nextorch
Experimental design and Bayesian optimization library in Python/PyTorch
NN-SVG
Publication-ready NN-architecture schematics.
papers-for-molecular-design-using-DL
List of molecular design using Generative AI and Deep Learning
pMuTT
Python Multiscale Thermochemistry Toolbox (pMuTT)
polymer_property_prediction
A Python library for prediction of polymeric material properties.
QuantumMolGAN-PyTorch
This repository contains the source code of Exploring the Advantages of Quantum Generative Adversarial Networks in Generative Chemistry
SMILES2PropertiesTransformer
A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing
SMiPoly
rule-based virtual polymer library generator