Improving machine learning performance on small chemical reaction data with unsupervised contrastive pretraining

por Wen, Mingjian, Blau, Samuel M., Xie, Xiaowei, Dwaraknath, Shyam, Persson, Kristin A.
Publicado 2022

Local protein solvation drives direct down-conversion in phycobiliprotein PC645 via incoherent vibronic transport

por Blau, Samuel M., Bennett, Doran I. G., Kreisbeck, Christoph, Scholes, Gregory D., Aspuru-Guzik, Alán
Publicado 2018

BonDNet: a graph neural network for the prediction of bond dissociation energies for charged molecules

por Wen, Mingjian, Blau, Samuel M., Spotte-Smith, Evan Walter Clark, Dwaraknath, Shyam, Persson, Kristin A.
Publicado 2020

A chemically consistent graph architecture for massive reaction networks applied to solid-electrolyte interphase formation

por Blau, Samuel M., Patel, Hetal D., Spotte-Smith, Evan Walter Clark, Xie, Xiaowei, Dwaraknath, Shyam, Persson, Kristin A.
Publicado 2021

Disentanglement of excited-state dynamics with implications for FRET measurements: two-dimensional electronic spectroscopy of a BODIPY-functionalized cavitand

por Otto, John P., Wang, Lili, Pochorovski, Igor, Blau, Samuel M., Aspuru-Guzik, Alán, Bao, Zhenan, Engel, Gregory S., Chiu, Melanie
Publicado 2018

Quantum chemical calculations of lithium-ion battery electrolyte and interphase species

por Spotte-Smith, Evan Walter Clark, Blau, Samuel M., Xie, Xiaowei, Patel, Hetal D., Wen, Mingjian, Wood, Brandon, Dwaraknath, Shyam, Persson, Kristin Aslaug
Publicado 2021

Chemical Reaction Networks Explain Gas Evolution Mechanisms in Mg-Ion Batteries

por Spotte-Smith, Evan Walter Clark, Blau, Samuel M., Barter, Daniel, Leon, Noel J., Hahn, Nathan T., Redkar, Nikita S., Zavadil, Kevin R., Liao, Chen, Persson, Kristin A.
Publicado 2023