Fast evaluation of scaled opposite spin second-order Møller-Plesset correlation energies using auxiliary basis expansions and exploiting sparsity. - Yousung Jung; Yihan Shao; Martin Head-Gordon (J. Comput. Chem., 2007)

Inverse design of crystals using generalized invertible crystallographic representation. - Zekun Ren; Juhwan Noh; Siyu I. P. Tian; Felipe Oviedo; Guangzong Xing; Qiaohao Liang; Armin Aberle; Yi Liu; Qianxiao Li; Senthilnath Jayavelu; Kedar Hippalgaonkar; Yousung Jung; et al. (CoRR, 2020)

Uncertainty-Quantified Hybrid Machine Learning/Density Functional Theory High Throughput Screening Method for Crystals. - Juhwan Noh; Geun Ho Gu; Sungwon Kim; Yousung Jung (J. Chem. Inf. Model., 2020)

Path-Aware and Structure-Preserving Generation of Synthetically Accessible Molecules. - Juhwan Noh; Dae-Woong Jeong; Kiyoung Kim; Sehui Han; Moontae Lee; Honglak Lee; Yousung Jung (ICML, 2022)

A generalized-template-based graph neural network for accurate organic reactivity prediction. - Shuan Chen; Yousung Jung (Nat. Mac. Intell., 2022)

Author Correction: A generalized-template-based graph neural network for accurate organic reactivity prediction. - Shuan Chen; Yousung Jung (Nat. Mac. Intell., 2022)

Assessing the Extrapolation Capability of Template-Free Retrosynthesis Models. - Shuan Chen; Yousung Jung (CoRR, 2024)

Estimating the synthetic accessibility of molecules with building block and reaction-aware SAScore. - Shuan Chen; Yousung Jung (J. Cheminformatics, 2024)

Predicting Chemical Reaction Outcomes Based on Electron Movements Using Machine Learning. - Shuan Chen; Kye Sung Park; Taewan Kim; Sunkyu Han; Yousung Jung (CoRR, 2025)

Synthesizable by Design: A Retrosynthesis-Guided Framework for Molecular Analog Generation. - Shuan Chen; Gunwook Nam; Yousung Jung (CoRR, 2025)