11 papers
MADField: Multi-fidelity Amortized Density Field for Adsorption in Nanoporous Materials
Yoonho Kim, Seongsu Kim, Sungsoo Ahn +1
High-throughput computational screening of nanoporous materials for gas storage and separation requires fast and accurate characterization of adsorption equilibrium. Particle-based…
Discovering Crystal Structure Prediction Algorithms with an AI Co-Scientist
Kiyoung Seong, Nayoung Kim, Sungsoo Ahn
We introduce Human-AI Co-discovery system (HACO) for scientific algorithm discovery through cross-domain search and sparse human steering. Starting from the goal of generating crys…
CatFlow: Co-generation of Slab-Adsorbate Systems via Flow Matching
Minkyu Kim, Nayoung Kim, Honghui Kim +1
Discovering heterogeneous catalysts tailored for specific reaction intermediates remains a fundamental bottleneck in materials science. While traditional trial-and-error methods an…
Latent Veracity Inference for Identifying Errors in Stepwise Reasoning
Minsu Kim, Jean-Pierre Falet, Oliver E. Richardson +5
Chain-of-Thought (CoT) reasoning has advanced the capabilities and transparency of language models (LMs); however, reasoning chains can contain inaccurate statements that reduce pe…
AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction
Nayoung Kim, Honghui Kim, Sihyun Yu +3
Deep generative models have shown promise for modeling metal-organic frameworks (MOFs), but existing approaches (1) rely on coarse-grained representations that assume fixed bond le…
Flexible MOF Generation with Torsion-Aware Flow Matching
Nayoung Kim, Seongsu Kim, Sungsoo Ahn
Designing metal-organic frameworks (MOFs) with novel chemistries is a longstanding challenge due to their large combinatorial space and complex 3D arrangements of the building bloc…