4 citations · 5 across the 4 of their papers we have counts for
4 papers
Compiling Chemical Knowledge into Executable Descriptors for Materials Prediction
Jaehwan Choi, Kunik Jang, Seongmin Kim +5
Materials prediction depends critically on how scientific knowledge is represented, yet many governing considerations exist only as natural-language heuristics that conventional le…
SynTwins: A Retrosynthesis-Guided Framework for Synthesizable Molecular Analog Generation
Shuan Chen, Gunwook Nam, Alan Aspuru-Guzik +1
The disconnect between AI-generated molecules with desirable properties and their synthetic feasibility remains a critical bottleneck in computational discovery of drugs and materi…
Predicting Chemical Reaction Outcomes Based on Electron Movements Using Machine Learning
Shuan Chen, Kye Sung Park, Taewan Kim +2
Accurately predicting chemical reaction outcomes and potential byproducts is a fundamental task of modern chemistry, enabling the efficient design of synthetic pathways and driving…
Assessing the Extrapolation Capability of Template-Free Retrosynthesis Models
Shuan Chen, Yousung Jung
Despite the acknowledged capability of template-free models in exploring unseen reaction spaces compared to template-based models for retrosynthesis prediction, their ability to ve…