Samuel M. Blau

According to our database, Samuel M. Blau authored at least 6 papers between 2020 and 2025.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of three.

2025

HEPOM: Using Graph Neural Networks for the Accelerated Predictions of Hydrolysis Free Energies in Different pH Conditions.

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

J. Chem. Inf. Model., 2025

2024

RNMC: kinetic Monte Carlo implementations for complex reaction networks.

Laura Zichi, Daniel Barter, Eric Sivonxay, Evan Walter Clark Spotte-Smith, Rohith Srinivaas Mohanakrishnan, Emory M. Chan, Kristin A. Persson, Samuel M. Blau

J. Open Source Softw., December, 2024

Advancing Molecular Machine (Learned) Representations with Stereoelectronics-Infused Molecular Graphs.

Daniil A. Boiko, Thiago Reschützegger, Benjamín Sánchez-Lengeling, Samuel M. Blau, Gabe Gomes

CoRR, 2024

2023

Applying Large Graph Neural Networks to Predict Transition Metal Complex Energies Using the tmQM_wB97MV Data Set.

Aaron G. Garrison, Javier Heras-Domingo, John R. Kitchin, Gabriel dos Passos Gomes, Zachary W. Ulissi, Samuel M. Blau

J. Chem. Inf. Model., December, 2023

Chemical reaction networks and opportunities for machine learning.

Mingjian Wen, Evan Walter Clark Spotte-Smith, Samuel M. Blau, Matthew J. McDermott, Aditi S. Krishnapriyan, Kristin A. Persson

Nat. Comput. Sci., 2023

2020

Aqueous Diels-Alder reactions for thermochemical storage and heat transfer fluids identified using density functional theory.

Evan Walter Clark Spotte-Smith, Peiyuan Yu, Samuel M. Blau, Ravi S. Prasher, Anubhav Jain

J. Comput. Chem., 2020