Publications

@unpublished{jung2026clay,
    author = "Jung, Hojin and Kumar, Sabari and Song, Sumin and Kim, Seonah",
    title = "{Fine-tuning Chemical Foundation Models for Property Prediction with ClAY: Cluster Augmentation for Y-properties}",
    year = "2026",
    note = "In preparation"
}

@unpublished{kumar2026pecan,
    author = "Kumar, Sabari and Song, Sumin and Kim, Seonah",
    title = "{PECAN: Peptide Electrostatics with Conformationally Agnostic Networks}",
    year = "2026",
    note = "In preparation"
}

@unpublished{kumar2026alfabet3,
    author = "Kumar, Sabari and Vejaykummar, Shree Sowndarya Santhanalakkshmi and John, Peter St. and Kim, Yeonjoon and Paton, Robert S. and Kim, Seonah",
    title = "{ALFABET3: Extending Predictions of Homolytic Bond Dissociation Energy to Ring Systems}",
    year = "2026",
    note = "In preparation"
}

@article{jung2025multisolvent,
    author = "Jung, Hojin and Stubbs, Christopher D. and Kumar, Sabari and P\'erez-Soto, Ra\'ul and Song, Sumin and Kim, Yeonjoon and Kim, Seonah",
    title = "{Enhancing Predictive Models for Solubility in Multi-Solvent Systems using Semi-Supervised Graph Neural Networks}",
    journal = "Digital Discovery",
    year = "2025"
}

@article{kumar2025solubility,
    author = "Kumar, Sabari and Harman, Olivia and Song, Sumin and Kim, Yeonjoon and Paton, Robert and Kim, Seonah",
    title = "{Combining Geometry and Topology for Accurate Protein Solubility Prediction}",
    journal = "ChemRxiv",
    year = "2025",
    url = "https://doi.org/10.26434/chemrxiv-2025-jmzwn",
    note = "Submitted"
}

@article{perezsoto2025fragment,
    author = "P\'erez-Soto, Ra\'ul and Popescu, Mihai V. and Kumar, Sabari and Gomes, Leticia Adao and Lee, Changyeob and Lopez, Steven A. and Paton, Robert S. and Kim, Seonah",
    title = "{A Fragment-Based Approach Towards Curating, Comparing and Developing Machine Learning Models Applied in Photochemistry}",
    journal = "Chemical Science",
    year = "2025",
    url = "https://doi.org/10.1039/D5SC05615B",
    note = "Equal contribution: P\'erez-Soto, Popescu, Kumar"
}

@article{jeong2024adamantane,
    author = "Jeong, Ga-Un and Xiang, Zhanhong and Kumar, Sabari and Hansen, Collin and van Duin, Adri and Kim, Seonah and McEnally, Charles S. and Pfefferle, Lisa D. and Xuan, Yuan",
    title = "{Experimental and Numerical Study of the Decomposition, Product Spectrum, and Sooting Properties of Adamantane Fuels}",
    journal = "Fuel",
    volume = "378",
    pages = "132886",
    year = "2024"
}

@article{jung2024vanillin,
    author = "Jung, Hojin and Cho, Jaeyoung and Kim, Yeonjoon and Xiang, Zhanhong and Kumar, Sabari and Barnard, Piper and McEnally, Charles S. and Pfefferle, Lisa D. and Kim, Seonah",
    title = "{Sooting Tendency of Substituted Aromatic Oxygenates: The Role of Functional Groups and Positional Isomerism in Vanillin Isomers}",
    journal = "Proceedings of the Combustion Institute",
    volume = "40",
    pages = "105669",
    year = "2024"
}

@article{kim2024solvent,
    author = "Kim, Yeonjoon and Jung, Hojin and Kumar, Sabari and Paton, Robert S. and Kim, Seonah",
    title = "{Designing Solvent Systems Using Self-Evolving Solubility Databases and Graph Neural Networks}",
    journal = "Chemical Science",
    volume = "15",
    pages = "923--939",
    year = "2024",
    note = "ChemSci Pick of the Week"
}

@article{pfefferle2024sooting,
    author = "Pfefferle, Lisa D. and Kim, Seonah and Kumar, Sabari and McEnally, Charles S. and P\'erez-Soto, Ra\'ul and Xiang, Zhanhong and Xuan, Yuan",
    title = "{Sooting Tendencies: Combustion Science for Designing Sustainable Fuels with Improved Properties}",
    journal = "Proceedings of the Combustion Institute",
    volume = "40",
    pages = "105750",
    year = "2024"
}

@article{kim2023cetane,
    author = "Kim, Yeonjoon and Kumar, Sabari and Cho, Jaeyoung and Naser, Nimal and Ko, Wonjong and John, Peter C. St. and McCormick, Robert L. and Kim, Seonah",
    title = "{Designing High-Performance Fuels through Graph Neural Networks for Predicting Cetane Number of Multicomponent Surrogate Mixtures}",
    journal = "SAE Technical Paper 2023-32-0052",
    year = "2023",
    note = "Equal contribution: Y. Kim, S. Kumar"
}

@article{kim2022cetane,
    author = "Kim, Yeonjoon and Cho, Jaeyoung and Naser, Nimal and Kumar, Sabari and Jeong, Keunhong and McCormick, Robert L. and John, Peter C. St. and Kim, Seonah",
    title = "{Physics-informed Graph Neural Networks for Predicting Cetane Number with Systematic Data Quality Analysis}",
    journal = "Proceedings of the Combustion Institute",
    volume = "39",
    pages = "4969--4978",
    year = "2022"
}