Sungsoo Ahn

Sungsoo Ahn is an Assistant Professor at the Graduate School of AI, KAIST, where he leads the Structured and Probabilistic Machine Learning (SPML) Lab. His research focuses on developing machine learning algorithms for molecular science, particularly in drug discovery, material design, and generative modeling. He directs a team of 13 researchers (including 2 post-docs and 11 students) and maintains collaborations with institutions like Mila and industry partners.

His core research integrates probabilistic machine learning, generative models, and AI for science, with applications spanning molecular dynamics simulation, language model reasoning, combinatorial optimization, and graph neural networks. Key methodologies include flow matching, diffusion models, GFlowNets, and equivariant neural networks applied to chemical and biological domains.

Recent publications (2023–2025) demonstrate strong emphases on: (1) Molecular generation/optimization for drug design, (2) Enhancing reliability and reasoning in large language models, (3) Graph-based machine learning for scientific discovery, and (4) Efficient training paradigms for generative samplers. These appear predominantly in NeurIPS, ICML, ICLR, and ACL.

He advises multiple PhD/master's students and post-doctoral researchers in the SPML Lab. Current research directions include torsion-aware molecular generation, causal AI safety, neural operators for quantum chemistry, and multi-agent systems for molecular optimization.