Lab directory
Molecular ML Lab
Molecular ML Lab
KAIST · Graduate School of AI
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Professor
Prof. 안성수
Professor's page · publicationsAbout
안성수 교수가 이끄는 KAIST 김재철AI대학원 Structured and Probabilistic Machine Learning(SPML) Lab으로, 분자를 위한 기계학습 알고리즘을 연구한다. 원자·전자 수준의 구조적·확률적 모델링을 통해 신약 개발과 신소재 설계에 응용하며, 기하학적 딥러닝과 생성모델을 다룬다. 2025년 1월 MOF 생성모델 제안으로 NVIDIA Academic Grant Program Award를 수상했다.
Research keywords
Machine learning for molecules
Selected publications
- Riemannian MeanFlowICML · 2026
- Machine Learning Hamiltonians are Accurate Energy-Force PredictorsICML · 2026
- CatFlow: Co-generation of Slab-Adsorbate Systems via Flow MatchingICML · 2026
- Flexible MOF Generation with Torsion-Aware Flow MatchingNeurIPS · 2025
- High-order Equivariant Flow Matching for Density Functional Theory Hamiltonian PredictionNeurIPS · 2025
- MOFFlow: Flow Matching for Structure Prediction of Metal-Organic FrameworksICLR · 2025
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