Papers citing Regression Clustering for Improved Accuracy and Training Costs with Molecular-Orbital-Based Machine Learning
Efficient clustering of large molecular libraries
bioRxiv (Cold Spring Harbor Laboratory) · 2024
Kenneth López Pérez, Vicky Jung, Lexin Chen, Kate K. Huddleston, Ramón Alain Miranda‐Quintana
Read original paper ↗ ·Assessing zero-shot generalisation behaviour in graph-neural-network interatomic potentials
Digital Discovery · 2025
Chiheb Ben Mahmoud, Zakariya El‐Machachi, Krystian A Gierczak, John L. A. Gardner, Volker L. Deringer
Read original paper ↗ ·BitBIRCH: efficient clustering of large molecular libraries
Digital Discovery · 2025
Kenneth López Pérez, Vicky Jung, Lexin Chen, Kate K. Huddleston, Ramón Alain Miranda‐Quintana
Read original paper ↗ ·Accurate Neural Network Fine-Tuning Approach for Transferable Ab Initio Energy Prediction across Varying Molecular and Crystalline Scales
Journal of Chemical Theory and Computation · 2025
Wai-Pan Ng, Zili Zhang, Jun Yang
Read original paper ↗ ·Machine Learning Approaches for Developing Potential Surfaces: Applications to OH – (H 2 O) n ( n = 1–3) Complexes
The Journal of Physical Chemistry A · 2025
Greta M. Jacobson, Lixue Cheng, Vignesh C. Bhethanabotla, Jiace Sun, Anne B. McCoy
Read original paper ↗ ·Transferability Across Different Molecular Systems and Levels of Theory with the Data-Driven Coupled-Cluster Scheme
The Journal of Physical Chemistry A · 2025
P. D. Varuna S. Pathirage, Brody Quebedeaux, Shahzad Akram, Konstantinos D. Vogiatzis
Read original paper ↗ ·Multiproperty Deep Learning of the Correlation Energy of Electrons and the Physicochemical Properties of Molecules
Journal of Chemical Theory and Computation · 2025
Yan Yuan, Yilin Zhao, Lilin Lu, Junjie Wang, Jingbo Chen, Shubin Liu, Paul W. Ayers, Dongbo Zhao
Read original paper ↗ ·A Deep Learning-Augmented Density Functional Framework for Reaction Modeling with Chemical Accuracy
JACS Au · 2025
Jin Xiao, Yingfeng Zhang, Bowen Li, Shuwen Zhang, Ya Gao, Wei Chen, Han Wang, John Z. H. Zhang, Tong Zhu
Read original paper ↗ ·Extension of Composite Method and Machine‐Learned Electron Correlation Model to Fourth‐Period Elements
Journal of Computational Chemistry · 2025
Ryo Fujisawa, Mikito Fujinami, Hiromi Nakai
Read original paper ↗ ·Predicting the Post-Hartree-Fock Electron Correlation Energy of Complex Systems with the Information-Theoretic Approach
Molecules · 2025
Ping Wang, Dongxiong Hu, Lilin Lu, Yilin Zhao, Jingbo Chen, Paul W. Ayers, Shubin Liu, Dongbo Zhao
Read original paper ↗ ·Diffusion Monte Carlo Study of the Structure and Spectroscopy of H 3 O –
The Journal of Physical Chemistry A · 2025
Greta M. Jacobson, Andrew W. Webb, Lixue Cheng, Anne B. McCoy
Read original paper ↗ ·Can the FCI energies/properties be predicted with HF/DFT densities?
Journal of Chemical Sciences · 2025
Yilin Zhao, Michelle Richer, Paul W. Ayers, Shubin Liu, Dongbo Zhao
Read original paper ↗ ·Computation-assisted probing of the solid-solid interface in all-solid-state sodium-ion batteries
Journal of Energy Storage · 2026
Kaishuai Yang, Jinhua Zhou, Yuanyuan Liu, Xixi Tao, Wei Xu, Zhang Zhang
Read original paper ↗ ·LiClustCondAI: A clustering-based ensemble regression framework for ionic conductivity predictions in solid-state electrolytes
Journal of Power Sources · 2026
Bijan Paul, Samarpan Mohanty, Hongzhi Guo, Mona Bavarian
Read original paper ↗ ·Integrating Coupled‐Cluster Theory Within AI Workflows for Accurate Molecular Geometries
Journal of Computational Chemistry · 2026
Shahzad Akram, Konstantinos D. Vogiatzis
Read original paper ↗ ·