Publications

1. Complex-Valued Periodic Stochastic Processes for Retrieving Unknown Atomic Structures
   Gyoung S. Na^*, Chanyoung Park^*
   Conference on Neural Information Processing Systems (NeurIPS), 2026
2. Exploring Nontoxic Green Refrigerants Using Positive-Unlabeled Learning and High-Fidelity Search
   Sanghoon Lee, Hyeok Jae Lee, Gyoung S. Na^*, Hyun Woo Kim^*
   ACS Sustainable Chemistry & Engineering, 2026
3. Conditional Inverse Design Solvers for Autonomous Manufacturing Systems with System Constraints
   Gyoung S. Na
   IEEE Annual Congress on Artificial Intelligence of Things (IEEE AIoT), 2025
4. Explainable Machine Learning for Characterizing Unknown Molecular Structures in Infrared Spectra
   Gyoung S. Na^*, Yecheol Rho^*
   Analytical Chemistry, 2025
5. Cross-modality Material Embedding Loss for Transferring Knowledge Between Heterogeneous Material Descriptors
   Gyoung S. Na
   npj Computational Materials, 2025
6. Electron-Informed Coarse-Graining Molecular Representation Learning for Real-World Molecular Physics
   Gyoung S. Na^*, Chanyoung Park^*
   ACM SIGKDD Conference on Knowledge Discovery and Data Mining (KDD), 2025
7. Self-Supervised Diffusion Models for Electron-Aware Molecular Representation Learning
   Gyoung S. Na^*, Chanyoung Park^*
   International Conference on Learning Representations (ICLR), 2025
8. Deep Learning for Generating Phase-Conditioned Infrared Spectra
   Gyoung S. Na
   Analytical Chemistry, 2024
9. Retrieval-Retro: Retrieval-based Inorganic Retrosynthesis with Expert Knowledge
   Heewoong Noh, Namkyeong Lee, Gyoung S. Na^*, Chanyoung Park^*
   Conference on Neural Information Processing Systems (NeurIPS), 2024
10. Metaheuristics-Guided Active Learning for Optimizing Reaction Conditions of High-Performance Methane Conversion
    Gyoung S. Na^*, Hyun Woo Kim^*
    Applied Soft Computing, 2024
11. Learning M-Order Spectrum Graphs to Identify Unknown Chemical Compounds from Infrared Spectroscopy Data
    Gyoung S. Na^*,†, Ye Cheol Rho^†
    IEEE International Conference on Big Data Analytics (IEEE ICBDA), 2024
12. One-Shot Heterogeneous Transfer Learning from Calculated Crystal Structures to Experimentally Observed Materials
    Gyoung S. Na
    Computational Materials Science, 2024
13. Artificial Intelligence for Learning Material Synthesis Processes of Thermoelectric Materials
    Gyoung S. Na
    Chemistry of Materials, 2023
14. Substructure Interaction Graph Network with Node Augmentation for Hybrid Chemical Systems of Heterogeneous Substructures
    Gyoung S. Na
    Computational Materials Science, 2023
15. Numerical Representations of Chemical Data for Structure-Based Machine Learning
    Gyoung S. Na
    Chapter 7 in AI-Guided Design and Property Prediction for Zeolites and Nanoporous Materials, Wiley, 2023
16. Conditional Graph Regression for Complex Chemical Systems with Heterogeneous Substructures
    Gyoung S. Na
    IEEE International Conference on Big Data (IEEE Big Data), 2022
17. A Public Database of Thermoelectric Materials and System-Identified Material Representation for Data-Driven Discovery
    Gyoung S. Na^*, Hyunju Chang^*
    npj Computational Materials, 2022
18. Contrastive Representation Learning of Inorganic Materials to Overcome Lack of Training Datasets
    Gyoung S. Na^*, Hyun Woo Kim^*
    Chemical Communications, 2022
19. Eigen-Guided Deep Metric Learning
    Gyoung S. Na
    Expert Systems with Applications, 2022
20. Nonlinearity Encoding for Extrapolation of Neural Networks
    Gyoung S. Na^*, Chanyoung Park^*
    ACM SIGKDD Conference on Knowledge Discovery and Data Mining (KDD), 2022
21. Efficient Learning Rate Adaptation Based on Hierarchical Optimization Approach
    Gyoung S. Na
    Neural Networks, 2022
22. Nonlinearity Encoding to Improve Extrapolation Capabilities for Unobserved Physical States
    Gyoung S. Na^*, Seunghun Jang, Hyunju Chang
    Physical Chemistry Chemical Physics, 2022
23. Unsupervised Subspace Extraction via Deep Kernelized Clustering
    Gyoung S. Na^*, Hyunju Chang
    ACM Transactions on Knowledge Discovery from Data, 2021
24. Predicting Thermoelectric Properties from Chemical Formula with Explicitly Identifying Dopant Effects
    Gyoung S. Na^*, Seunghun Jang, Hyunju Chang
    npj Computational Materials, 2021
25. Reverse Graph Self-Attention for Target-Directed Atomic Importance Estimation
    Gyoung S. Na^*, Hyun Woo Kim^*
    Neural Networks, 2021
26. Reaction Condition Optimization for Non-Oxidative Conversion of Methane Using Artificial Intelligence
    Hyun Woo Kim^*,†, Sung Woo Lee^†, Gyoung S. Na^†, Seung Ju Han, Seok Ki Kim, Jung Ho Shin, Hyunju Chang^*, Yong Tae Kim^*
    Reaction Chemistry & Engineering, 2021
27. Scale-Aware Graph-Based Machine Learning for Accurate Molecular Property Prediction
    Gyoung S. Na^*, Hyun Woo Kim, Hyunju Chang
    IEEE International Conference on Big Data (IEEE Big Data), 2020
28. Tuplewise Material Representation Based Machine Learning for Accurate Band Gap Prediction
    Gyoung S. Na, Seunghun Jang, Yea-Lee Lee^*, Hyunju Chang^*
    The Journal of Physical Chemistry A, 2020
29. Machine-Guided Representation for Accurate Graph-Based Molecular Machine Learning
    Gyoung S. Na^*, Hyunju Chang, Hyun Woo Kim^*
    Physical Chemistry Chemical Physics, 2020
30. Costless Performance Improvement in Machine Learning for Graph-Based Molecular Analysis
    Gyoung S. Na^*,†, Hyun Woo Kim^†, Hyunju Chang^*
    Journal of Chemical Information and Modeling, 2020
31. DILOF: Effective and Memory Efficient Local Outlier Detection in Data Streams
    Gyoung S. Na, Donghyun Kim, Hwanjo Yu^*
    ACM SIGKDD Conference on Knowledge Discovery and Data Mining (KDD), 2018
32. Agent-Based Simulation of Emergency Evacuation for Nuclear Plant Disaster
    Gyoung S. Na, Gyu M. Lee^*
    International Journal of Industrial Engineering: Theory, Applications and Practice, 2017

Workshop Papers

1. Machine Collective Intelligence with Canonical Syntax Representations for Explainable Scientific Discovery
   Gyoung S. Na^*, Chanyoung Park^*
   NeurIPS Workshop on AI for Science, 2026
2. Periodic Complex Stochastic Processes for Retrieving Atomic Structures of Unknown Matters
   Gyoung S. Na^*, Chanyoung Park^*
   ICML Workshop on AI for Science, 2026
3. Learning Inter-Graph Interactions Between Heterogeneous Substructures of Chemical Systems
   Gyoung S. Na
   NeurIPS Workshop on AI for Science, 2023
4. Electron-Derived Molecular Representation Learning for Real-World Molecular Physics
   Gyoung S. Na^*, Chanyoung Park^*
   NeurIPS Workshop on AI for Science, 2023

Contributing Publications

1. A Structured LLM Framework for Inorganic Material Synthesis Planning
   Heewoong Noh, Gyoung S. Na, Namkyeong Lee, Chanyoung Park
   Conference on Neural Information Processing Systems (NeurIPS), 2026
2. Learning Probabilistic Compositional Representation of Crystalline Materials
   Namkyeong Lee, Heewoong Noh, Gyoung S. Na, Jimeng Sun, Tianfan Fu, Marinka Zitnik, Chanyoung Park
   ACM SIGKDD Conference on Knowledge Discovery and Data Mining (KDD), 2026
3. IR-Agent: Expert-Inspired LLM Agents for Structure Elucidation from Infrared Spectra
   Heewoong Noh, Namkyeong Lee, Gyoung S. Na, Kibum Kim, Chanyoung Park^*
   International Conference on Learning Representations (ICLR), 2026
4. A Quantum Chemical Dataset of Interacting Molecular Pairs for Chemical Reaction Studies
   Seunghun Jang^*, Gyoung S. Na
   Journal of Cheminformatics, 2025
5. 3D Interaction Geometric Pre-training for Molecular Relational Learning
   Namkyeong Lee, Yunhak Oh, Heewoong Noh, Gyoung S. Na, Minkai Xu, Hanchen Wang, Tianfan Fu, Chanyoung Park^*
   Conference on Neural Information Processing Systems (NeurIPS), 2025
6. Density of States Prediction of Crystalline Materials via Prompt-guided Multi-Modal Transformer
   Namkyeong Lee^†, Heewoong Noh^†, Sungwon Kim, Dongmin Hyun, Gyoung S. Na, Chanyoung Park^*
   Conference on Neural Information Processing Systems (NeurIPS), 2023
7. Shift-Robust Molecular Relational Learning with Causal Substructure
   Namkyeong Lee, Kanghoon Yoon, Gyoung S. Na, Sein Kim, Chanyoung Park^*
   ACM SIGKDD Conference on Knowledge Discovery and Data Mining (KDD), 2023
8. Conditional Graph Information Bottleneck for Molecular Relational Learning
   Namkyeong Lee, Dongmin Hyun, Gyoung S. Na, Sungwon Kim, Junseok Lee, Chanyoung Park^*
   International Conference on Machine Learning (ICML), 2023
9. An Easy, Simple, and Accessible Web-Based Machine Learning Platform, SimPL-ML
   Seunghun Jang^*, Gyoung S. Na, Jungho Lee, Jung Ho Shin, Hyun Woo Kim, Hyunju Chang^*
   Integrating Materials and Manufacturing Innovation, 2022