Alán Aspuru-Guzik - Publications, H-index & Citations

Alán Aspuru-Guzik

university of toronto

16H指数

66论文数

1.8K被引数

收录论文 16

发表时间

Developing machine learning for heterogeneous catalysis with experimental and computational data 使用实验和计算数据开发用于多相催化的机器学习

Nature Reviews Chemistry

IF51.7

2025-07-18

PREAI

Carlota Bozal-Ginesta; Sergio Pablo-García; Changhyeok Choi; Albert Tarancón; Alán Aspuru-Guzik

Accelerated chemical science with AI 用AI加速化学科学

DIGITAL DISCOVERY

IF5.6

2024-01-01

OAAI

Back, Seoin; Aspuru-Guzik, Alan; Ceriotti, Michele; Gryn'ova, Ganna; Grzybowski, Bartosz; Gu, Geun Ho; Hein, Jason; Hippalgaonkar, Kedar; Hormazabal, Rodrigo; Jung, Yousung; Kim, Seonah; Kim, Woo Youn; Moosavi, Seyed Mohamad; Noh, Juhwan; Park, Changyoung; Schrier, Joshua; Schwaller, Philippe; Tsuda, Koji; Vegge, Tejs; von Lilienfeld, O. Anatole; Walsh, Aron

Beyond molecular structure: critically assessing machine learning for designing organic photovoltaic materials and devices 超越分子结构: 严格评估机器学习设计有机光伏材料和器件

JOURNAL OF MATERIALS CHEMISTRY A

IF9.5

2024-01-01

OAAI

Seifrid, Martin; Lo, Stanley; Choi, Dylan G.; Tom, Gary; Le, My Linh; Li, Kunyu; Sankar, Rahul; Vuong, Hoai-Thanh; Wakidi, Hiba; Yi, Ahra; Zhu, Ziyue; Schopp, Nora; Peng, Aaron; Luginbuhl, Benjamin R.; Nguyen, Thuc-Quyen; Aspuru-Guzik, Alan

Atlas: a brain for self-driving laboratories

DIGITAL DISCOVERY

IF5.6

2024-01-01

OAAI

Hickman, Riley J.; Sim, Malcolm; Pablo-Garcia, Sergio; Tom, Gary; Woolhouse, Ivan; Hao, Han; Bao, Zeqing; Bannigan, Pauric; Allen, Christine; Aldeghi, Matteo; Aspuru-Guzik, Alan

Group SELFIES: a robust fragment-based molecular string representation

DIGITAL DISCOVERY

IF5.6

2023-01-01

OAAI

Cheng, Austin H.; Cai, Andy; Miret, Santiago; Malkomes, Gustavo; Phielipp, Mariano; Aspuru-Guzik, Alan

Curiosity in exploring chemical spaces: intrinsic rewards for molecular reinforcement learning

MACHINE LEARNING-SCIENCE AND TECHNOLOGY

IF4.6

2022-07-25

OAAI

Thiede, Luca A.; Krenn, Mario; Nigam, AkshatKumar; Aspuru-Guzik, Alan

Bayesian optimization with known experimental and design constraints for chemistry applications

DIGITAL DISCOVERY

IF5.6

2022-01-01

OAAI

Hickman, Riley J.; Aldeghi, Matteo; Hase, Florian; Aspuru-Guzik, Alan

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

CHEMICAL SCIENCE

IF7.4

2018-01-01

OAAI

Otto, John P.; Wang, Lili; Pochorovski, Igor; Blau, Samuel M.; Aspuru-Guzik, Alan; Bao, Zhenan; Engel, Gregory S.; Chiu, Melanie

UV-Vis spectrophotometry of quinone flow battery electrolyte for in situ monitoring and improved electrochemical modeling of potential and quinhydrone formation 醌液流电池电解质的紫外可见分光光度法，用于电位和醌氢醌形成的原位监测和改进的电化学模型

PHYSICAL CHEMISTRY CHEMICAL PHYSICS

IF2.9

2017-01-01

PREAI

Tong, Liuchuan; Chen, Qing; Wong, Andrew A.; Gomez-Bombarelli, Rafael; Aspuru-Guzik, Alan; Gordon, Roy G.; Aziz, Michael J.

Machine learning for quantum dynamics: deep learning of excitation energy transfer properties

CHEMICAL SCIENCE

IF7.4

2017-01-01

OAAI

Hase, Florian; Kreisbeck, Christoph; Aspuru-Guzik, Alan

Practical witness for electronic coherences

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2014-12-29

OAAI

Johnson, Allan S.; Yuen-Zhou, Joel; Aspuru-Guzik, Alan; Krich, Jacob J.

Adiabatic Quantum Simulation of Quantum Chemistry

SCIENTIFIC REPORTS

IF3.9

2014-10-13

136

OAAI

Babbush, Ryan; Love, Peter J.; Aspuru-Guzik, Alan

Scalable High-Performance Algorithm for the Simulation of Exciton Dynamics. Application to the Light-Harvesting Complex II in the Presence of Resonant Vibrational Modes

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2014-08-29

104

OAAI

Kreisbeck, Christoph; Kramer, Tobias; Aspuru-Guzik, Alan

Feynman's clock, a new variational principle, and parallel-in-time quantum dynamics

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

IF9.1

2013-09-23

OAAI

McClean, Jarrod R.; Parkhill, John A.; Aspuru-Guzik, Alan

Effects of Odd-Even Side Chain Length of Alkyl-Substituted Diphenylbithiophenes on First Monolayer Thin Film Packing Structure 烷基取代的二苯基并噻吩的奇偶侧链长度对第一单层薄膜堆积结构的影响

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

IF15.6

2013-07-22

OAAI

Akkerman, Hylke B.; Mannsfeld, Stefan C. B.; Kaushik, Ananth P.; Verploegen, Eric; Burnier, Luc; Zoombelt, Arjan P.; Saathoff, Jonathan D.; Hong, Sanghyun; Atahan-Evrenk, Sule; Liu, Xueliang; Aspuru-Guzik, Alan; Toney, Michael F.; Clancy, Paulette; Bao, Zhenan

Confined organization of fullerene units along high polymer chains

JOURNAL OF MATERIALS CHEMISTRY C

IF5.1

2013-01-01

OAAI

Fang, Lei; Liu, Peng; Sveinbjornsson, Benjamin R.; Atahan-Evrenk, Sule; Vandewal, Koen; Osuna, Silvia; Jimenez-Oses, Gonzalo; Shrestha, Supriya; Giri, Gaurav; Wei, Peng; Salleo, Alberto; Aspuru-Guzik, Alan; Grubbs, Robert H.; Houk, K. N.; Bao, Zhenan

研究方向