@article{levine2025omol,
  title={The Open Molecules 2025 (OMol25) Dataset, Evaluations, and Models},
  author={Levine*, Daniel S. and Shuaibi*, Muhammed and Spotte-Smith, Evan Walter Clark and Taylor, Michael G. and Hasyim, Muhammad R. and Michel, Kyle and Batatia, Ilyes and Csányi, Gábor and Dzamba, Misko and Eastman, Peter and Frey, Nathan C. and Fu, Xiang and Gharakhanyan, Vahe and Krishnapriyan, Aditi S. and Rackers, Joshua A. and Raja, Sanjeev and Rizvi, Ammar and Rosen, Andrew S. and Ulissi, Zachary and Vargas, Santiago and Zitnick, C. Lawrence and Blau, Samuel M. and Wood, Brandon M.},
  journal={arXiv},
  year={2025},
  url={/_files/papers/levine_shuaibi_omol_2025.pdf}
}

@article{sivonxay202401,
  title={Enabling Inverse Design of Nanoparticle Photophysics via Deep Learning on Heterogeneous Graphs},
  author={Sivonxay, Eric and Attia, Lucas and Spotte-Smith, Evan Walter Clark and Sanchez-Lengeling, Benjamin and Xia, Xiaojing and Barter, Daniel and Chan, Emory M. and Blau, Samuel M.},
  journal={Nature Computational Science},
  year={2025},
  url={/_files/papers/sivonxay_inverse_design_2025.pdf}
}

@article{spottesmith202501,
  title={Considering the ethics of large machine learning models in the chemical sciences},
  author={Spotte-Smith, Evan Walter Clark},
  journal={Machine Learning: Science and Technology},
  year={2025},
  url={/_files/papers/spottesmith_considering_ethics_2025.pdf}
}

@article{horton202401,
  title={Accelerated Data-Driven Materials Science with the Materials Project},
  author={Horton, Matthew K. and Huck, Patrick and Yang, Ruoxi X. and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alexander M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy-Xuan and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan Walter Clark and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alexander and Kuner, Matthew and Rignanese, Gian-Marco and Hautier, Geoffrey and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  journal={Nature Materials},
  year={2025},
  url={/_files/papers/horton_accelerated_data_2025.pdf}
}

@article{guha202401,
  title={{HEPOM}: Using Graph Neural Networks for the accelerated predictions of Hydrolysis Free Energies in different {pH} conditions},
  author={Guha*, Rishabh D. and Vargas*, Santiago and Spotte-Smith, Evan Walter Clark and Epstein, Alexander Rizzolo and Venetos, Maxwell and Kingsbury, Ryan and Wen, Mingjian and Blau, Samuel M. and Persson, Kristin A.},
  journal={Journal of Chemical Information and Modeling},
  year={2025},
  url={/_files/papers/guha_vargas_hepom_using_2025.pdf}
}

@article{zichi202401,
  title={{RNMC}: kinetic {M}onte {C}arlo implementations for complex reaction networks},
  author={Zichi*, Laura and Barter*, Daniel and Sivonxay*, Eric and Spotte-Smith, Evan Walter Clark and Srinivaas, M. Rohith and and Chan, Emory and Persson, Kristin A. and Blau, Samuel M.},
  journal={The Journal of Open Source Software},
  year={2024},
  volume={9},
  number={104},
  pages={7244},
  url={/_files/papers/zichi_rnmc_2024.pdf}
}

@article{soto202401,
  title={Solubilities of Ethylene and Carbon Dioxide Gases in Lithium-ion Battery Electrolyte},
  author={Soto, Mel and Fink, Kae and Zweifel, Christof and Weddle, Peter J. and Spotte-Smith, Evan Walter Clark and Veith, Gabriel and Persson, Kristin A. and Colclasure, Andrew M. and Tremolet de Villers, Bertrand J.},
  journal={Journal of Chemical & Engineering Data},
  year={2024},
  volume={69},
  number={6},
  pages={2236--2243},
  url={/_files/papers/soto_solubilities_ethylene_2024.pdf}
}

@article{leon202401,
    title={Design Principles and Routes for Calcium Alkoxyaluminate Electrolytes},
    author={Leon, Noel J. and Illic, Stefan and Xie, Xiaowei and Jeong, Heonjae and Yang, Zhenzhen and Wang, Bingning and Spotte-Smith, Evan Walter Clark and Stern, Charlotte and Hahn, Nathan and Zavadil, Kevin and Cheng, Lei and Persson, Kristin and Connell, Justin and Liao, Chen},
    journal={The Journal of Physical Chemistry Letters},
    volume={15},
    number={19},
    pages={5096--5102},
    year={2024},
    url={/_files/papers/leon_design_principles_2024.pdf},
}

@article{vijay202301,
  title={{C}oeff{N}et: Predicting activation barriers through a constrained, equivariant and chemically-interpretable graph neural network},
  author={Vijay, Sudarshan and Venetos, Maxwell and Spotte-Smith, Evan Walter Clark and Kaplan, Aaron and Wen, Mingjian and Persson, Kristin A.},
  journal={Chemical Science},
  volume={15},
  number={8},
  pages={2923--2936},
  year={2024},
  url={/_files/papers/vijay_coeffnet_predicting_2023.pdf},
}

@article{vijay202302,
  title={A critical analysis of chemical and electrochemical oxidation mechanisms in {Li}-ion batteries},
  author={Spotte-Smith*, Evan Walter Clark and Vijay*, Sudarshan and Petrocelli, Thea Bee and Rinkel, Bernardine L. D. and McCloskey, Bryan D. and Persson, Kristin A.},
  journal={The Journal of Physical Chemistry Letters},
  year={2024},
  volume={15},
  number={2},
  pages={391--400},
  url={/_files/papers/spottesmith_critical_analysis_2023.pdf},
}

@article{spottesmiththesis,
  title={On the Exploration of Electrochemical Reaction Cascades},
  author={Spotte-Smith, Evan Walter Clark},
  year={2023},
  journal={PhD Thesis (University of California -- Berkeley)},
  url={/_files/papers/spottesmith_dissertation.pdf}
}

@article{guha202301,
  title={{HEPOM}: A predictive framework for accelerated Hydrolysis Energy Predictions of Organic Molecules},
  author={Guha*, Rishabh D. and Vargas*, Santiago and Spotte-Smith, Evan Walter Clark and Epstein, Alexander Rizzolo and Venetos, Maxwell and Wen, Mingjian and Kingsbury, Ryan and Blau, Samuel M. and Persson, Kristin A.},
  journal={NeurIPS AI4Mat},
  year={2023},
  url={/_files/papers/guha_vargas_hepom_predictive_2023.pdf},
}

@article{spottesmith202304,
  title={A database of molecular properties integrated in the {M}aterials {P}roject},
  author={Spotte-Smith, Evan Walter Clark and Cohen, Orion Archer and Blau, Samuel M. and Munro, Jason M. and Yang, Ruoxi and Guha, Rishabh D. and Patel, Hetal D. and Vijay, Sudarshan and Huck, Patrick and Kingsbury, Ryan and Horton, Matthew K. and Persson, Kristin A.},
  journal={Digital Discovery},
  volume={2},
  number={6},
  pages={1862--1882},
  year={2023},
  url={/_files/papers/spottesmith_database_molecular_2023.pdf},
}

@article{weddle202301,
  title={Continuum-level modeling of Li-ion battery SEI by upscaling atomistically informed reaction mechanisms},
  author={Weddle, Peter J. and Spotte-Smith, Evan Walter Clark and Verma, Ankit and Patel, Hetal D. and Fink, Kae and Tremolet de Villers, Bertrand J. and Schulze, Maxwell C. and Blau, Samuel M. and Smith, Kandler A. and Persson, Kristin A. and Colclasure, Andrew M.},
  journal={Electrochimica Acta},
  year={2023},
  volume={468},
  number={143121},
  url={/_files/papers/weddle_continuum_level_2023.pdf},
}

@article{spottesmith202303,
  title={Chemical Reaction Networks Explain Gas Evolution Mechanisms In {Mg}-Ion Batteries},
  author={Spotte-Smith, Evan Walter Clark and Blau, Samuel M. and Barter, Daniel and Leon, Noel J. and Hahn, Nathan T. and Redkar, Nikita S. and Zavadil, Kevin R. and Liao, Chen and Persson, Kristin A.},
  journal={Journal of the American Chemical Society},
  year={2023},
  volume={145},
  number={22},
  pages={12181--12192},
  url={/_files/papers/spottesmith_chemical_reaction_2023.pdf},
}

@article{spottesmith202302,
  title={Assessing the Accuracy of Density Functional Approximations for Predicting Hydrolysis Reaction Kinetics},
  author={Spotte-Smith*, Evan Walter Clark and Epstein*, Alexander Rizzolo and Venetos, Maxwell and Andriuc, Oxana and Persson, Kristin A.},
  journal={Journal of Chemical Theory and Computation},
  year={2023},
  volume={19},
  number={11},
  pages={3159--3171},
  url={/_files/papers/epstein_assessing_accuracy_2023.pdf},
}

@article{wen202201,
  title={Chemical Reaction Networks and Opportunities for Machine Learning},
  author={Wen, Mingjian and Spotte-Smith, Evan Walter Clark and Blau, Samuel M. and McDermott, Matthew J. and Krishnapriyan, Aditi and Persson, Kristin A.},
  journal={Nature Computational Science},
  year={2023},
  volume={3},
  pages={12--24},
  url={/_files/papers/wen_chemical_reaction_2023.pdf},
}

@article{petrocelli202301,
  title={Elementary Decomposition Mechanisms of Lithium Hexafluorophosphate in Battery Electrolytes and Interphases},
  author={Spotte-Smith*, Evan Walter Clark and Petrocelli*, Thea Bee and Patel, Hetal D. and Blau, Samuel M. and Persson, Kristin A.},
  journal={ACS Energy Letters},
  year={2023},
  volume={8},
  number={1},
  pages={347--355},
  url={/_files/papers/spottesmith_petrocelli_elementary_decomposition_2023.pdf},
}

@article{barter202201,
  title={Predictive stochastic analysis of massive filter-based electrochemical reaction networks},
  author={Spotte-Smith*, Evan Walter Clark and Barter*, Daniel and Redkar, Nikita S. and Khanwale, Aniruddh and Dwaraknath, Shyam and Persson, Kristin A. and Blau, Samuel M.},
  journal={Digital Discovery},
  year={2023},
  volume={2},
  number={123},
  pages={123--137},
  url={/_files/papers/barter_predictive_stochastic_2023.pdf}
}

@article{xie202201,
  title={The reductive decomposition kinetics and thermodynamics that govern the design of fluorinated alkoxyaluminate/borate salts for {Mg}-ion and {Ca}-ion batteries},
  author={Xie, Xiaowei and Leon, Noel J. and Small, David W. and Spotte-Smith, Evan Walter Clark and Liao, Chen and Persson, Kristin A.},
  journal={Journal of Physical Chemistry C},
  year={2022},
  volume={126},
  number={49},
  pages={20773--20785},
  url={/_files/papers/xie_reductive_decomposition_2022.pdf},
}

@article{spottesmith202201,
  title={Toward a Mechanistic Model of Solid-Electrolyte Interphase Formation and Evolution in Lithium-ion Batteries},
  author={Spotte-Smith*, Evan Walter Clark and Kam*, Ronald and Barter, Daniel and Xie, Xiaowei and Hou, Tingzheng and Dwaraknath, Shyam and Blau, Samuel M. and Persson, Kristin A.},
  journal={ACS Energy Letters},
  year={2022},
  volume={7},
  pages={1446--1453},
  url={/_files/papers/spottesmith_kam_towards_mechanistic_2022.pdf},
}

@article{alzatevargas202101,
  title={Insight into {SEI} growth in {Li}-ion batteries using molecular dynamics and accelerated chemical reactions},
  author={Alzate-Vargas, Lorena and Blau, Samuel and Spotte-Smith, Evan Walter Clark and Allu, Srikanth and Persson, Kristin A. and Fattebert, Jean-Luc},
  journal={Journal of Physical Chemistry C},
  year={2021},
  volume={125},
  number={34},
  pages={18588--18596},
  url={/_files/papers/alzate_vargas_insight_2021.pdf}
}

@article{xie202101,
  title={Data-driven Prediction of Formation Mechanisms of Lithium Ethylene Monocarbonate with an Automated Reaction Network},
  author={Xie, Xiaowei and Spotte-Smith, Evan Walter Clark and Wen, Mingjian and Patel, Hetal D. and Blau, Samuel M. and Persson, Kristin A.},
  journal={Journal of the American Chemical Society},
  year={2021},
  volume={143},
  number={33},
  pages={13245--13258},
  url={/_files/papers/xie_data_driven_2021.pdf}
}

@article{spottesmith202101,
  title={Quantum chemical calculations of lithium-ion battery electrolyte and interphase species},
  author={Spotte-Smith*, Evan Walter Clark and Blau*, Samuel M. and Xie, Xiaowei and Patel, Hetal D. and Wen, Mingjian and Wood, Brandon and Dwaraknath, Shyam and Persson, Kristin A.},
  journal={Scientific Data},
  year={2021},
  volume={8},
  number={203},
  url={/_files/papers/spottesmith_quantum_2021.pdf}
}

@article{blau202101,
  title={A Chemically Consistent Graph Architecture for Massive Reaction Networks Applied to Solid-Electrolyte Interphase Formation},
  author={Blau, Samuel M. and Patel, Hetal and Spotte-Smith, Evan Walter Clark and Xie, Xiaowei and Dwaraknath, Shyam and Persson, Kristin A.},
  journal={Chemical Science},
  year={2021},
  volume={12},
  number={13},
  pages={4931--4939},
  url={/_files/papers/blau_chemically_2021.pdf}
}

@article{wen202101,
  title={{BonDNet}: a graph neural network for the prediction of bond dissociation energies for charged molecules},
  author={Wen, Mingjian and Blau, Samuel M. and Spotte-Smith, Evan Walter Clark and Dwaraknath, Shyam and Persson, Kristin A.},
  journal={Chemical Science},
  year={2021},
  volume={12},
  number={5},
  pages={1858--1868},
  url={/_files/papers/wen_bondnet_2021.pdf}
}

@article{blau2020accurate,
  title={Accurate, Automated Density Functional Theory for Complex Molecules Using On-the-fly Error Correction},
  author={Blau*, Samuel and Spotte-Smith*, Evan Walter Clark and Wood, Brandon and Dwaraknath, Shyam and Persson, Kristin},
  journal={ChemRxiv},
  year={2020},
  url={/_files/papers/blau_accurate_chemrxiv_2020.pdf}
}

@article{hu2020spatiotemporal,
  title={Spatiotemporal Study of Iron Oxide Nanoparticle Monolayer Formation at Liquid/Liquid Interfaces by Using In-Situ Small Angle X-Ray Scattering},
  author={Hu, Jiayang and Spotte-Smith, Evan Walter Clark and Pan, Brady and Garcia, Roy and Colosqui, Carlos and Herman, Irving P},
  journal={The Journal of Physical Chemistry C},
  year={2020},
  volume={124},
  number={13},
  pages={23949--23963},
  url={/_files/papers/hu_spatiotemporal_2020.pdf}
}

@article{spottesmith202001,
  title={Aqueous {Diels-Alder} reactions for thermochemical storage and heat transfer fluids identified using density functional theory},
  author={Spotte-Smith, Evan Walter Clark and Yu, Peiyuan and Blau, Samuel M. and Jain, Anubhav and Prasher, Ravi S.},
  journal={Journal of Computational Chemistry},
  year={2020},
  volume={41},
  number={24},
  pages={2137--2150},
  url={/_files/papers/spottesmith_aqueous_2020.pdf}
}

@article{hu2019improved,
  title={Improved small-angle x-ray scattering of nanoparticle self-assembly using a cell with a flat liquid surface},
  author={Hu, Jiayang and Spotte-Smith, Evan Walter Clark and Pan, Brady and Herman, Irving P.},
  journal={Journal of Nanoparticle Research},
  volume={21},
  number={4},
  pages={71},
  year={2019},
  url={/_files/papers/hu_improved_2019.pdf}
}