John R. Kitchin

20 papers A* 2Journal 18
YearRankTypeTitle / Venue / Authors
2025 J jnl
A Simultaneous Approach for Training Neural Differential-Algebraic Systems of Equations.
CoRR
Laurens R. Lueg, Victor Alves, Daniel Schicksnus, John R. Kitchin, Carl D. Laird, Lorenz T. Biegler
2025 J jnl
Beyond Force Metrics: Pre-Training MLFFs for Stable MD Simulations.
CoRR
Shagun Maheshwari, Janghoon Ock, Adeesh Kolluru, Amir Barati Farimani, John R. Kitchin
2025 J jnl
Hyperplane decision trees as piecewise linear surrogate models for chemical process design.
Comput. Chem. Eng.
Ethan M. Sunshine, Carolina Colombo Tedesco, Sneha A. Akhade, Matthew J. McNenly, John R. Kitchin, Carl D. Laird
2025 J jnl
Multiscale optimization of formic acid dehydrogenation process via linear model decision tree surrogates.
Comput. Chem. Eng.
Ethan M. Sunshine, Giovanna Bucci, Tanusree Chatterjee, Shyam Deo, Victoria M. Ehlinger, Wenqin Li, Thomas Moore, Corey Myers, Wenyu Sun, Bo-Xun Wang, Mengyao Yuan, John R. Kitchin, Carl D. Laird, Matthew J. McNenly, Sneha A. Akhade
2025 J jnl
Prospects for Using Artificial Intelligence to Understand Intrinsic Kinetics of Heterogeneous Catalytic Reactions.
CoRR
Andrew J. Medford, Todd N. Whittaker, Bjarne Kreitz, David W. Flaherty, John R. Kitchin
2025 J jnl
The Evolving Role of Programming and LLMs in the Development of Self-Driving Laboratories.
CoRR
John R. Kitchin
2025 J jnl
UMA: A Family of Universal Models for Atoms.
CoRR
Brandon M. Wood, Misko Dzamba, Xiang Fu, Meng Gao, Muhammed Shuaibi, Luis Barroso-Luque, Kareem Abdelmaqsoud, Vahe Gharakhanyan, John R. Kitchin, Daniel S. Levine, Kyle Michel, Anuroop Sriram, Taco Cohen, Abhishek Das, Ammar Rizvi, Sushree Jagriti Sahoo, Zachary W. Ulissi, C. Lawrence Zitnick
2025 J jnl
Uncertainty Quantification in Graph Neural Networks with Shallow Ensembles.
CoRR
Tirtha Vinchurkar, Kareem Abdelmaqsoud, John R. Kitchin
2025 J jnl
Uncertainty quantification in graph neural networks with shallow ensembles.
Mach. Learn. Sci. Technol.
Tirtha Vinchurkar, Kareem Abdelmaqsoud, John R. Kitchin
2024 A* conf
AdsorbDiff: Adsorbate Placement via Conditional Denoising Diffusion.
ICML
Adeesh Kolluru, John R. Kitchin
2024 J jnl
AdsorbDiff: Adsorbate Placement via Conditional Denoising Diffusion.
CoRR
Adeesh Kolluru, John R. Kitchin
2024 J jnl
Circumventing data imbalance in magnetic ground state data for magnetic moment predictions.
Mach. Learn. Sci. Technol.
Rohan Yuri Sanspeur, John R. Kitchin
2024 A* conf
From Molecules to Materials: Pre-training Large Generalizable Models for Atomic Property Prediction.
ICLR
Nima Shoghi, Adeesh Kolluru, John R. Kitchin, Zachary W. Ulissi, C. Lawrence Zitnick, Brandon M. Wood
2024 J jnl
Generalization of graph-based active learning relaxation strategies across materials.
Mach. Learn. Sci. Technol.
Xiaoxiao Wang, Joseph Musielewicz, Richard Tran, Sudheesh Kumar Ethirajan, Xiaoyan Fu, Hilda Mera, John R. Kitchin, Rachel C. Kurchin, Zachary W. Ulissi
2024 J jnl
Opyrability: A Python package for process operability analysis.
J. Open Source Softw.
Victor Alves, San Dinh, John R. Kitchin, Vitor Gazzaneo, Juan C. Carrasco, Fernando V. Lima
2024 J jnl
Rotationally Invariant Latent Distances for Uncertainty Estimation of Relaxed Energy Predictions by Graph Neural Network Potentials.
CoRR
Joseph Musielewicz, Janice Lan, Matt Uyttendaele, John R. Kitchin
2023 J jnl
Applying Large Graph Neural Networks to Predict Transition Metal Complex Energies Using the tmQM_wB97MV Data Set.
J. Chem. Inf. Model.
Aaron G. Garrison, Javier Heras-Domingo, John R. Kitchin, Gabriel dos Passos Gomes, Zachary W. Ulissi, Samuel M. Blau
2023 J jnl
From Molecules to Materials: Pre-training Large Generalizable Models for Atomic Property Prediction.
CoRR
Nima Shoghi, Adeesh Kolluru, John R. Kitchin, Zachary W. Ulissi, C. Lawrence Zitnick, Brandon M. Wood
2019 J jnl
pybliometrics: Scriptable bibliometrics using a Python interface to Scopus.
SoftwareX
Michael E. Rose, John R. Kitchin
2017 J jnl
Automating data sharing through authoring tools.
Int. J. Digit. Libr.
John R. Kitchin, Ana E. Van Gulick, Lisa Zilinski