Lee, Kin Long Kelvin

12 publications

ICLRW 2025 Direct Prediction of Tensorial Properties with Equivariant Message-Passing: Applications to Nonlinear Optics Peter R. Miedaner, Kin Long Kelvin Lee, Shiang Fang, Tess Smidt, Keith Nelson

ICLRW 2025 Evaluating Machine Learning Potentials on Bulk Structures with Neutral Substitutional Defects Xiaoxiao Wang, Suehyun Park, Kin Long Kelvin Lee, Rachel C. Kurchin, Santiago Miret

ICLRW 2025 Evaluating Universal Interatomic Potentials for Molecular Dynamics of Real-World Minerals Sajid Mannan, Carmelo Gonzales, Vaibhav Bihani, Kin Long Kelvin Lee, Nitya Nand Gosvami, Santiago Miret, N M Anoop Krishnan

ICLR 2025 Stiefel Flow Matching for Moment-Constrained Structure Elucidation Austin Henry Cheng, Alston Lo, Kin Long Kelvin Lee, Santiago Miret, Alan Aspuru-Guzik

ICLR 2025 SymmCD: Symmetry-Preserving Crystal Generation with Diffusion Models Daniel Levy, Siba Smarak Panigrahi, Sékou-Oumar Kaba, Qiang Zhu, Kin Long Kelvin Lee, Mikhail Galkin, Santiago Miret, Siamak Ravanbakhsh

NeurIPSW 2024 Accelerating Quantum Emitter Characterization with Latent Neural Ordinary Differential Equations Andrew H. Proppe, Kin Long Kelvin Lee, Weiwei Sun, Chantalle J. Krajewska, Oliver Tye, Moungi Bawendi

NeurIPSW 2024 Deconstructing Equivariant Representations in Molecular Systems Kin Long Kelvin Lee, Mikhail Galkin, Santiago Miret

NeurIPSW 2023 Data Efficient Training for Materials Property Prediction Using Active Learning Querying Carmelo Gonzales, Kin Long Kelvin Lee, Bin Mu, Mikhail Galkin, Santiago Miret

NeurIPSW 2023 MatSciML: A Broad, Multi-Task Benchmark for Solid-State Materials Modeling Kin Long Kelvin Lee, Carmelo Gonzales, Marcel Nassar, Matthew Spellings, Mikhail Galkin, Santiago Miret

TMLR 2023 The Open MatSci ML Toolkit: A Flexible Framework for Machine Learning in Materials Science Santiago Miret, Kin Long Kelvin Lee, Carmelo Gonzales, Marcel Nassar, Matthew Spellings

NeurIPSW 2022 Hyperparameter Optimization of Graph Neural Networks for the OpenCatalyst Dataset: A Case Study Carmelo Gonzales, Eric Hans Lee, Kin Long Kelvin Lee, Joyce Tang, Santiago Miret

NeurIPSW 2022 Open MatSci ML Toolkit: A Flexible Framework for Machine Learning in Materials Science Santiago Miret, Kin Long Kelvin Lee, Carmelo Gonzales, Marcel Nassar, Krzysztof Sadowski