Predicting Organic Reactivity with LocalTransform

Official implementation of "A unified pre-trained deep learning framework for cross-task reaction performance prediction and synthesis planning"

Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.

A cellular automaton for simulation solid state reactions

This is a repository for paper "Enantioselectivity prediction of pallada-electrocatalysed C–H activation using transition state knowledge in machine learning"

A web application to display the retrosynthetic reaction pathway using FLASK

An implementation of the encoder-decoder transformer for SMILES-to-SMILES translation tasks with inference accelerated by speculative decoding

Sample app for visualizing profiles caused by different differential equations

Official Code for ReactionTeam: Teaming Experts for Divergent Thinking Beyond Typical Reaction Patterns (In IEEE Conference BigData 2025 Oral)

Validate synthetic chemical reactions by exploiting chemical knowledge of seq2seq Transformer models

Research-oriented Streamlit GUI for single-step retrosynthesis from SMILES: PyTorch-based inference, RDKit validation & depiction, dataset-driven model checkpoints and extensible decoding.

Literature-curated ML workflow for Suzuki cross-coupling yield classification and cross-publication generalization analysis.

Bayesian optimization of reaction conditions using the pretrained transformer model ReactionT5.