1 citations · 2 across the 6 of their papers we have counts for
7 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…
AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction
Nayoung Kim, Honghui Kim, Sihyun Yu +3
Metal-organic frameworks (MOFs) are promising materials for applications such as direct air capture, where performance depends on how adsorbates bind within the framework. Accurate…
Machine Learning Hamiltonians are Accurate Energy-Force Predictors
Seongsu Kim, Chanhui Lee, Yoonho Kim +7
Recently, machine learning Hamiltonian (MLH) models have gained traction as fast approximations of electronic structures such as orbitals and electron densities, while also enablin…
High-order Equivariant Flow Matching for Density Functional Theory Hamiltonian Prediction
Seongsu Kim, Nayoung Kim, Dongwoo Kim +1
Density functional theory (DFT) is a fundamental method for simulating quantum chemical properties, but it remains expensive due to the iterative self-consistent field (SCF) proces…
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…
MOFFlow: Flow Matching for Structure Prediction of Metal-Organic Frameworks
Nayoung Kim, Seongsu Kim, Minsu Kim +2
Metal-organic frameworks (MOFs) are a class of crystalline materials with promising applications in many areas such as carbon capture and drug delivery. In this work, we introduce…
Gaussian Plane-Wave Neural Operator for Electron Density Estimation
Seongsu Kim, Sungsoo Ahn
This work studies machine learning for electron density prediction, which is fundamental for understanding chemical systems and density functional theory (DFT) simulations. To this…