4 citations · 7 across the 6 of their papers we have counts for
7 papers
Scaling LLM Agents for Materials Design through Hierarchical Collective Reasoning
Jaehwan Choi, Yousung Jung
Materials design must reconcile competing functional requirements with stability and synthesis constraints. Generative models can produce stable, novel crystals, but accommodating…
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…
Integrating electronic structure into generative modeling of inorganic materials
Junkil Park, Junyoung Choi, Yousung Jung
Recent advances in generative models have introduced a new paradigm for the inverse design of inorganic materials, enabling the discovery of new crystalline structures with desired…
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…
Variational quantum eigensolver for closed-shell molecules with non-bosonic corrections
Kyungmin Kim, Sumin Lim, Kyujin Shin +5
The realization of quantum advantage with noisy-intermediate-scale quantum (NISQ) machines has become one of the major challenges in computational sciences. Maintaining coherence o…