Emerging Chemistry & Machine Learning

Christopher W. Jones, Wasiu Lawal, and Xin Xu*

JACS Au 2022, ASAP

DOI: 10.1021/jacsau.2c00142

Deep Learning Optical Spectroscopy Based on Experimental Database: Potential Applications to Molecular Design

Joonyoung F. Joung, Minhi Han, Jinhyo Hwang, Minseok Jeong, Dong Hoon Choi, and Sungnam Park*

JACS Au 2021, 1, 4, 427-438

DOI: 10.1021/jacsau.1c00035

Deep Retrosynthetic Reaction Prediction using Local Reactivity and Global Attention

Shuan Chen and Yousung Jung*

JACS Au 2021, 1, 10, 1612-1620

DOI: 10.1021/jacsau.1c00246

Markov State Models to Study the Functional Dynamics of Proteins in the Wake of Machine Learning

Kirill A. Konovalov, Ilona Christy Unarta, Siqin Cao, Eshani C. Goonetilleke, and Xuhui Huang*

JACS Au 2021, 1, 9, 1330-1341

DOI: 10.1021/jacsau.1c00254

AutoDetect-mNP: An Unsupervised Machine Learning Algorithm for Automated Analysis of Transmission Electron Microscope Images of Metal Nanoparticles

Xingzhi Wang, Jie Li, Hyun Dong Ha, Jakob C. Dahl, Justin C. Ondry, Ivan Moreno-Hernandez, Teresa Head-Gordon*, and A. Paul Alivisatos*

JACS Au 2021, 1, 3, 316-327

DOI: 10.1021/jacsau.0c00030

Rapid Noninvasive Skin Monitoring by Surface Mass Recording and Data Learning

Yingdi Zhu, Andreas Lesch, Xiaoyun Li, Tzu-En Lin, Natalia Gasilova, Milica Jović, Horst Matthias Pick, Ping-Chih Ho, and Hubert H. Girault*

JACS Au 2021, 1, 5, 598-611

DOI: 10.1021/jacsau.0c00074

Determining the Effect of Hot Electron Dissipation on Molecular Scattering Experiments at Metal Surfaces

Connor L. Box, Yaolong Zhang, Rongrong Yin, Bin Jiang*, and Reinhard J. Maurer*

JACS Au 2021, 1, 2, 164-173

DOI: 10.1021/jacsau.0c00066

The Quest to Simulate Excited-State Dynamics of Transition Metal Complexes

J. Patrick Zobel* and Leticia González*

JACS Au 2021, 1, 8, 1116-1140

DOI: 10.1021/jacsau.1c00252

Screening and Understanding Li Adsorption on Two-Dimensional Metallic Materials by Learning Physics and Physics-Simplified Learning

Sheng Gong, Shuo Wang, Taishan Zhu, Xi Chen, Zhenze Yang, Markus J. Buehler, Yang Shao-Horn, and Jeffrey C. Grossman*

JACS Au 2021, 1, 11, 1904-1914

DOI: 10.1021/jacsau.1c00260

Deep Learning Enables Discovery of a Short Nuclear Targeting Peptide for Efficient Delivery of Antisense Oligomers

Eva M. López-Vidal, Carly K. Schissel, Somesh Mohapatra, Kamela Bellovoda, Chia-Ling Wu, Jenna A. Wood, Annika B. Malmberg, Andrei Loas, Rafael Gómez-Bombarelli*, and Bradley L. Pentelute*

JACS Au 2021, 1, 11, 2009-2020

DOI: 10.1021/jacsau.1c00327

Dynamics of Heterogeneous Catalytic Processes at Operando Conditions

Xiangcheng Shi, Xiaoyun Lin, Ran Luo, Shican Wu, Lulu Li, Zhi-Jian Zhao*, and Jinlong Gong*

JACS Au 2021, 1, 12, 2100-2120

DOI: 10.1021/jacsau.1c00355

Power in Numbers: Harnessing Combinatorial and Integrated Screens to Advance Nanomedicine

Natalie Boehnke and Paula T. Hammond*

JACS Au 2022, 2, 1, 12-21

DOI: 10.1021/jacsau.1c00313

Chemputation and the Standardization of Chemical Informatics

Alexander J. S. Hammer, Artem I. Leonov, Nicola L. Bell, and Leroy Cronin*

JACS Au 2021, 1, 10, 1572-1587

DOI: 10.1021/jacsau.1c00303

Accurate Machine Learning Prediction of Protein Circular Dichroism Spectra with Embedded Density Descriptors

Luyuan Zhao, Jinxiao Zhang, Yaolong Zhang, Sheng Ye, Guozhen Zhang, Xin Chen, Bin Jiang*, and Jun Jiang*

JACS Au 2021, 1, 12, 2377-2384

DOI: 10.1021/jacsau.1c00449

Understanding High-Temperature Chemical Reactions on Metal Surfaces: A Case Study on Equilibrium Concentration and Diffusivity of CxHy on a Cu(111) Surface

Pai Li, Xiongzhi Zeng, and Zhenyu Li*

JACS Au 2022, 2, 2, 443-452

DOI: 10.1021/jacsau.1c00483

Combinatorial Polycation Synthesis and Causal Machine Learning Reveal Divergent Polymer Design Rules for Effective pDNA and Ribonucleoprotein Delivery

Ramya Kumar, Ngoc Le, Felipe Oviedo, Mary E. Brown, and Theresa M. Reineke*

JACS Au 2022, 2, 2, 428-442

DOI:10.1021/jacsau.1c00467

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