Stars
RDKit molecule drawing with Depth of Field (DOF) effects.
This repository contains the code for the paper "Synergy of Machine Learning, Computational Mechanism and Domain Expertise Enables Pd-Catalyzed C–H Asymmetric Alkenylation of Ferrocenophanes".
[AAAI 2025] Dynamic Protein Data Bank
This is repository for "Transfer Learning-Enabled Ligand Prediction for Ni-Catalyzed Atropselective Suzuki-Miyaura Cross-Coupling Based on Mechanistic Similarity: Leveraging Pd Catalysis Knowledge …
This is a repository for the paper entitled "Integrating Multi-Task Graph Neural Network and DFT Calculations for Site-Selectivity Prediction of Arenes and Mechanistic Knowledge Generation"
Graph Neural Network Library for PyTorch
A beautiful, simple, clean, and responsive Jekyll theme for academics
This is a repository for paper "Enantioselectivity prediction of pallada-electrocatalysed C–H activation using transition state knowledge in machine learning"
Official implementation of "A unified pre-trained deep learning framework for cross-task reaction performance prediction and synthesis planning"
A SQLModel-based repository dedicated to helping users access the PostgreSQL-based qm9star database more easily in a Python environment.
A reinforcement learning library for material and molecule optimization
[ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"
Molecule OPerator, a molecule information extraction and operation unit
An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
[IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models
Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)
Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions