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Samuel M. Blau

Lawrence Berkeley National Laboratory

20H指数
116论文数
1.7K被引数
收录论文 29
发表时间
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Foundation models for atomistic simulation of chemistry and materials化学和材料的原子模拟的基础模型
errNature Reviews Chemistry
IF51.7
err2026-02-11
err0
PREAI
errEric C.-Y. Yuan; Yunsheng Liu; Junmin Chen; Peichen Zhong; Sanjeev Raja; Tobias Kreiman; Santiago Vargas; Wenbin Xu; Martin Head-Gordon; Chao Yang; Samuel M. Blau; Bingqing Cheng; Aditi Krishnapriyan; Teresa Head-Gordon
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Gradient-based optimization of complex nanoparticle heterostructures enabled by deep learning on heterogeneous graphs基于梯度的复杂纳米颗粒异质结构的优化通过在异质图上的深度学习实现
errNature Computational Science
IF18.3
err2025-12-08
err0
PREAI
errEric Sivonxay; Lucas Attia; Evan Walter Clark Spotte-Smith; Benjamin Sanchez-Lengeling; Xiaojing Xia; Daniel Barter; Emory M. Chan; Samuel M. Blau
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Initial Stage of Nanoscale Imaging in Positive Tone Extreme UV Photoresists: The Influence of the Polymer Sequence
errACS APPLIED POLYMER MATERIALS
IF4.7
err2025-12-01
err0
PREAI
errHoule, Frances A.; Hinsberg, William; Milton, Jacob R.; Zhang, Qi; Wang, Cheng; Blau, Samuel M.
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Precursor reaction pathway leading to BiFeO3 formation: insights from text-mining and chemical reaction network analyses前驱体反应路径导致BiFeO₃形成：文本挖掘和化学反应网络分析的见解
errDIGITAL DISCOVERY
IF5.6
err2025-01-01
err0
errOAAI
errBaibakova, Viktoriia; Cruse, Kevin; Taylor, Michael G.; Sutter-Fella, Carolin M.; Ceder, Gerbrand; Jain, Anubhav; Blau, Samuel M.
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Analytical ab initio hessian from a deep learning potential for transition state optimization
errNATURE COMMUNICATIONS
IF15.7
err2024-10-14
err0
errOAAI
errYuan, Eric C. -Y.; Kumar, Anup; Guan, Xingyi; Hermes, Eric D.; Rosen, Andrew S.; Zador, Judit; Head-Gordon, Teresa; Blau, Samuel M.
err分享
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Applying Large Graph Neural Networks to Predict Transition Metal Complex Energies Using the tmQM_wB97MV Data Set
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2023-12-04
err5
errOAAI
errGarrison, Aaron G.; Heras-Domingo, Javier; Kitchin, John R.; dos Passos Gomes, Gabriel; Ulissi, Zachary W.; Blau, Samuel M.
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Accelerating the Design of Multishell Upconverting Nanoparticles through Bayesian Optimization
errNANO LETTERS
IF9.1
err2023-12-01
err4
PREAI
errXia, Xiaojing; Sivonxay, Eric; Helms, Brett A.; Blau, Samuel M.; Chan, Emory M.
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Continuum-level modeling of Li-ion battery SEI by upscaling atomistically informed reaction mechanisms通过放大原子信息反应机制对锂离子电池SEI进行连续级建模
errELECTROCHIMICA ACTA
IF5.6
err2023-11-01
err2
PREAI
errWeddle, Peter J.; Spotte-Smith, Evan Walter Clark; Verma, Ankit; Patel, Hetal D.; Fink, Kae; de Villers, Bertrand J. Tremolet; Schulze, Maxwell C.; Blau, Samuel M.; Smith, Kandler A.; Persson, Kristin A.; Colclasure, Andrew M.
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Chemical Reaction Networks Explain Gas Evolution Mechanisms in Mg-Ion Batteries化学反应网络解释了镁离子电池中的气体演化机理
errJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF15.6
err2023-05-26
err14
errOAAI
errSpotte-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.
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Chemical reaction networks and opportunities for machine learning化学反应网络和机器学习的机会
errNATURE COMPUTATIONAL SCIENCE
IF18.3
err2023-01-16
err42
PREAI
errWen, Mingjian; Spotte-Smith, Evan Walter Clark; Blau, Samuel M.; McDermott, Matthew J.; Krishnapriyan, Aditi S.; Persson, Kristin A.
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Predictive stochastic analysis of massive filter-based electrochemical reaction networks基于大规模滤波器的电化学反应网络的预测随机分析
errDIGITAL DISCOVERY
IF5.6
err2023-01-01
err11
errOAAI
errBarter, Daniel; Clark Spotte-Smith, Evan Walter; Redkar, Nikita S.; Khanwale, Aniruddh; Dwaraknath, Shyam; Persson, Kristin A.; Blau, Samuel M.
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A database of molecular properties integrated in the Materials Project材料项目中集成的分子特性数据库
errDIGITAL DISCOVERY
IF5.6
err2023-01-01
err7
errOAAI
errSpotte-Smith, Evan Walter Clark; Cohen, Orion Archer; Blau, Samuel M.; Munro, Jason M.; Yang, Ruoxi; Guha, Rishabh D.; Patel, Hetal D.; Vijay, Sudarshan; Huck, Patrick; Kingsbury, Ryan; Horton, Matthew K.; Persson, Kristin A.
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Elementary Decomposition Mechanisms of Lithium Hexafluorophosphate in Battery Electrolytes and Interphases六氟磷酸锂在电池电解质和界面中的基本分解机理
errACS ENERGY LETTERS
IF18.2
err2022-12-05
err51
errOAAI
errSpotte-Smith, Evan Walter Clark; Petrocelli, Thea Bee; Patel, Hetal D.; Blau, Samuel M.; Persson, Kristin A.
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Toward a Mechanistic Model of Solid-Electrolyte Interphase Formation and Evolution in Lithium-Ion Batteries迈向锂离子电池中固体电解质相间形成和演化的机理模型
errACS ENERGY LETTERS
IF18.2
err2022-03-22
err68
errOAAI
errSpotte-Smith, Evan Walter Clark; Kam, Ronald L.; Barter, Daniel; Xie, Xiaowei; Hou, Tingzheng; Dwaraknath, Shyam; Blau, Samuel M.; Persson, Kristin A.
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Improving machine learning performance on small chemical reaction data with unsupervised contrastive pretraining
errCHEMICAL SCIENCE
IF7.4
err2022-01-01
err23
errOAAI
errWen, Mingjian; Blau, Samuel M.; Xie, Xiaowei; Dwaraknath, Shyam; Persson, Kristin A.
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Insight into SEI Growth in Li-Ion Batteries using Molecular Dynamics and Accelerated Chemical Reactions利用分子动力学和加速化学反应洞察锂离子电池中的SEI增长
errJOURNAL OF PHYSICAL CHEMISTRY C
IF3.2
err2021-08-19
err37
errOAAI
errAlzate-Vargas, Lorena; Blau, Samuel M.; Spotte-Smith, Evan Walter Clark; Allu, Srikanth; Persson, Kristin A.; Fattebert, Jean-Luc
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Data-Driven Prediction of Formation Mechanisms of Lithium Ethylene Monocarbonate with an Automated Reaction Network用自动反应网络预测乙烯一碳酸锂的形成机理
errJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF15.6
err2021-08-11
err37
errOAAI
errXie, Xiaowei; Spotte-Smith, Evan Walter Clark; Wen, Mingjian; Patel, Hetal D.; Blau, Samuel M.; Persson, Kristin A.
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Quantum chemical calculations of lithium-ion battery electrolyte and interphase species锂离子电池电解质和相间物种的量子化学计算
errSCIENTIFIC DATA
IF6.9
err2021-08-05
err25
errOAAI
errSpotte-Smith, Evan Walter Clark; Blau, Samuel M.; Xie, Xiaowei; Patel, Hetal D.; Wen, Mingjian; Wood, Brandon; Dwaraknath, Shyam; Persson, Kristin Aslaug
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A chemically consistent graph architecture for massive reaction networks applied to solid-electrolyte interphase formation用于固体电解质相间形成的大规模反应网络的化学一致的图形体系结构
errCHEMICAL SCIENCE
IF7.4
err2021-01-01
err41
errOAAI
errBlau, Samuel M.; Patel, Hetal D.; Spotte-Smith, Evan Walter Clark; Xie, Xiaowei; Dwaraknath, Shyam; Persson, Kristin A.
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BonDNet: a graph neural network for the prediction of bond dissociation energies for charged moleculesBonDNet: 用于预测带电分子的键离解能的图形神经网络
errCHEMICAL SCIENCE
IF7.4
err2021-01-01
err56
errOAAI
errWen, Mingjian; Blau, Samuel M.; Spotte-Smith, Evan Walter Clark; Dwaraknath, Shyam; Persson, Kristin A.
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