Daniel Schwalbe-Koda

12 papers Journal 12
YearRankTypeTitle / Venue / Authors
2026 J jnl
Generative Inversion of Spectroscopic Data for Amorphous Structure Elucidation.
CoRR
Jiawei Guo, Daniel Schwalbe-Koda
2025 J jnl
A Generative Diffusion Model for Amorphous Materials.
CoRR
Kai Yang, Daniel Schwalbe-Koda
2025 J jnl
A comprehensive mapping of zeolite-template chemical space.
Nat. Comput. Sci.
Mingrou Xie, Daniel Schwalbe-Koda, Yolanda Marcela Semanate-Esquivel, Estefanía Bello-Jurado, Alexander Hoffman, Omar Santiago-Reyes, Cecilia Paris, Manuel Moliner, Rafael Gómez-Bombarelli
2025 J jnl
Large Language Models Are Innate Crystal Structure Generators.
CoRR
Jingru Gan, Peichen Zhong, Yuanqi Du, Yanqiao Zhu, Chenru Duan, Haorui Wang, Carla P. Gomes, Kristin A. Persson, Daniel Schwalbe-Koda, Wei Wang
2025 J jnl
Maximizing Efficiency of Dataset Compression for Machine Learning Potentials With Information Theory.
CoRR
Benjamin Yu, Vincenzo Lordi, Daniel Schwalbe-Koda
2024 J jnl
Information theory unifies atomistic machine learning, uncertainty quantification, and materials thermodynamics.
CoRR
Daniel Schwalbe-Koda, Sébastien Hamel, Babak Sadigh, Fei Zhou, Vincenzo Lordi
2023 J jnl
Data efficiency and extrapolation trends in neural network interatomic potentials.
CoRR
Joshua A. Vita, Daniel Schwalbe-Koda
2023 J jnl
Data efficiency and extrapolation trends in neural network interatomic potentials.
Mach. Learn. Sci. Technol.
Joshua A. Vita, Daniel Schwalbe-Koda
2023 J jnl
Inorganic synthesis-structure maps in zeolites with machine learning and crystallographic distances.
CoRR
Daniel Schwalbe-Koda, Daniel E. Widdowson, Tuan Anh Pham, Vitaliy A. Kurlin
2023 J jnl
mkite: A distributed computing platform for high-throughput materials simulations.
CoRR
Daniel Schwalbe-Koda
2021 J jnl
Adversarial Attacks on Uncertainty Enable Active Learning for Neural Network Potentials.
CoRR
Daniel Schwalbe-Koda, Aik Rui Tan, Rafael Gómez-Bombarelli
2019 J jnl
Generative Models for Automatic Chemical Design.
CoRR
Daniel Schwalbe-Koda, Rafael Gómez-Bombarelli