Samuel M. Blau

11 papers Journal 11

Year	Rank	Type	Title / Venue / Authors
2026	J	`jnl`	From Evaluation to Design: Using Potential Energy Surface Smoothness Metrics to Guide Machine Learning Interatomic Potential Architectures. CoRR Ryan Liu, Eric Qu, Tobias Kreiman, Samuel M. Blau, Aditi S. Krishnapriyan
2026	J	`jnl`	Gradient-based optimization of complex nanoparticle heterostructures enabled by deep learning on heterogeneous graphs. Nat. Comput. Sci. Eric Sivonxay, Lucas Attia, Evan Walter Clark Spotte-Smith, Benjamín Sánchez-Lengeling, Xiaojing Xia, Daniel Barter, Emory M. Chan, Samuel M. Blau
2026	J	`jnl`	Zatom-1: A Multimodal Flow Foundation Model for 3D Molecules and Materials. CoRR Alex Morehead, Miruna T. Cretu, Antonia Panescu, Rishabh Anand, Maurice Weiler, Tynan Perez, Samuel M. Blau, Steven Farrell, Wahid Bhimji, Anubhav Jain, Hrushikesh Sahasrabuddhe, Pietro Lio, Tommi S. Jaakkola, Rafael Gómez-Bombarelli, Rex Ying, N. Benjamin Erichson, Michael W. Mahoney
2025	J	`jnl`	HEPOM: Using Graph Neural Networks for the Accelerated Predictions of Hydrolysis Free Energies in Different pH Conditions. J. Chem. Inf. Model. Rishabh D. Guha, Santiago Vargas, Evan Walter Clark Spotte-Smith, Alexander Rizzolo Epstein, Maxwell C. Venetos, Ryan Kingsbury, Mingjian Wen, Samuel M. Blau, Kristin A. Persson
2025	J	`jnl`	Learning Inter-Atomic Potentials without Explicit Equivariance. CoRR Ahmed A. A. Elhag, Arun Raja, Alex Morehead, Samuel M. Blau, Garrett M. Morris, Michael M. Bronstein
2025	J	`jnl`	MLIP Arena: Advancing Fairness and Transparency in Machine Learning Interatomic Potentials via an Open, Accessible Benchmark Platform. CoRR Yuan Chiang, Tobias Kreiman, Christine Zhang, Matthew C. Kuner, Elizabeth Weaver, Ishan Amin, Hyunsoo Park, Yunsung Lim, Jihan Kim, Daryl Chrzan, Aron Walsh, Samuel M. Blau, Mark Asta, Aditi S. Krishnapriyan
2024	J	`jnl`	Advancing Molecular Machine (Learned) Representations with Stereoelectronics-Infused Molecular Graphs. CoRR Daniil A. Boiko, Thiago Reschützegger, Benjamín Sánchez-Lengeling, Samuel M. Blau, Gabe Gomes
2024	J	`jnl`	RNMC: kinetic Monte Carlo implementations for complex reaction networks. J. Open Source Softw. Laura Zichi, Daniel Barter, Eric Sivonxay, Evan Walter Clark Spotte-Smith, Rohith Srinivaas Mohanakrishnan, Emory M. Chan, Kristin A. Persson, Samuel M. Blau
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`	Chemical reaction networks and opportunities for machine learning. Nat. Comput. Sci. Mingjian Wen, Evan Walter Clark Spotte-Smith, Samuel M. Blau, Matthew J. McDermott, Aditi S. Krishnapriyan, Kristin A. Persson
2020	J	`jnl`	Aqueous Diels-Alder reactions for thermochemical storage and heat transfer fluids identified using density functional theory. J. Comput. Chem. Evan Walter Clark Spotte-Smith, Peiyuan Yu, Samuel M. Blau, Ravi S. Prasher, Anubhav Jain