Alán Aspuru-Guzik

Faculty Member

Professor, Department of Chemistry, University of Toronto

Professor, Department of Computer Science, University of Toronto

Canada CIFAR Artificial Intelligence Chair

Director, Acceleration Consortium

Alán Aspuru-Guzik’s research lies at the interface of computer science with chemistry and physics. He works in the integration of robotics, machine learning and high-throughput quantum chemistry for the development of materials acceleration platforms. These “self-driving laboratories” promise to accelerate the rate of scientific discovery, with applications to clean energy and optoelectronic materials. Alán also develops quantum computer algorithms for quantum machine learning and has pioneered quantum algorithms for the simulation of matter. He is jointly appointed as a Professor of Chemistry and Computer Science at the University of Toronto, as well as cross-appointed in the departments of Materials Science and Chemical Engineering and Applied Science. Previously, he was a full professor at Harvard University. Alán is also a co-founder of Zapata Computing and Kebotix, two early-stage ventures in quantum computing and self-driving laboratories respectively.

Research Interests

  • Machine Learning 
  • Robotics & Self-Driving Labs 
  • Quantum Computing 
  • Theoretical & Quantum Chemistry

Highlights

  • Co-Director and Lebovic Fellow, CIFAR Accelerated Decarbonization Program
  • Chemical Engineering Medal, ETH Zurich
  • Canadian Society for Chemistry (CSC) John C. Polanyi Award
  • The Plenary Robert J. Le Roy Lecturer. University of Waterloo  
  • Davidson Lecturer. University of North Texas. Denton, TX.
  • Holds the Canada 150 Research Chair in Theoretical and Quantum Chemistry
  • Google Focus Research Award in Quantum Computing
  • CIFAR Senior Fellow, Biologically-Inspired Solar Energy Program
  • MIT Technology Review 35 under 35
  • Alfred P. Sloan Fellow
  • Elected Fellow of the American Association for the Advancement of Science
  • Fellow of the American Physical Society

Publications

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Evgeny Epifanovsky and Andrew TB Gilbert and Xintian Feng and Joonho Lee and Yuezhi Mao and Narbe Mardirossian and Pavel Pokhilko and Alec F White and Marc P Coons and Adrian L Dempwolff and Zhengting Gan and Diptarka Hait and Paul R Horn and Leif D Jacobson and Ilya Kaliman and Jörg Kussmann and Adrian W Lange and Ka Un Lao and Daniel S Levine and Jie Liu and Simon C McKenzie and Adrian F Morrison and Kaushik D Nanda and Felix Plasser and Dirk R Rehn and Marta L Vidal and Zhi-Qiang You and Ying Zhu and Bushra Alam and Benjamin J Albrecht and Abdulrahman Aldossary and Ethan Alguire and Josefine H Andersen and Vishikh Athavale and Dennis Barton and Khadiza Begam and Andrew Behn and Nicole Bellonzi and Yves A Bernard and Eric J Berquist and Hugh GA Burton and Abel Carreras and Kevin Carter-Fenk and Romit Chakraborty and Alan D Chien and Kristina D Closser and Vale Cofer-Shabica and Saswata Dasgupta and Marc De Wergifosse and Jia Deng and Michael Diedenhofen and Hainam Do and Sebastian Ehlert and Po-Tung Fang and Shervin Fatehi and Qingguo Feng and Triet Friedhoff and James Gayvert and Qinghui Ge and Gergely Gidofalvi and Matthew Goldey and Joe Gomes and Cristina E González-Espinoza and Sahil Gulania and Anastasia O Gunina and Magnus WD Hanson-Heine and Phillip HP Harbach and Andreas Hauser and Michael F Herbst and Mario Hernández Vera and Manuel Hodecker and Zachary C Holden and Shannon Houck and Xunkun Huang and Kerwin Hui and Bang C Huynh and Maxim Ivanov and Ádám Jász and Hyunjun Ji and Hanjie Jiang and Benjamin Kaduk and Sven Kähler and Kirill Khistyaev and Jaehoon Kim and Gergely Kis and Phil Klunzinger and Zsuzsanna Koczor-Benda and Joong Hoon Koh and Dimitri Kosenkov and Laura Koulias and Tim Kowalczyk and Caroline M Krauter and Karl Kue and Alexander Kunitsa and Thomas Kus and István Ladjánszki and Arie Landau and Keith V Lawler and Daniel Lefrancois and Susi Lehtola and Run R Li and Yi-Pei Li and Jiashu Liang and Marcus Liebenthal and Hung-Hsuan Lin and You-Sheng Lin and Fenglai Liu and Kuan-Yu Liu and Matthias Loipersberger and Arne Luenser and Aaditya Manjanath and Prashant Manohar and Erum Mansoor and Sam F Manzer and Shan-Ping Mao and Aleksandr V Marenich and Thomas Markovich and Stephen Mason and Simon A Maurer and Peter F McLaughlin and Maximilian FSJ Menger and Jan-Michael Mewes and Stefanie A Mewes and Pierpaolo Morgante and J Wayne Mullinax and Katherine J Oosterbaan and Garrette Paran and Alexander C Paul and Suranjan K Paul and Fabijan Pavošević and Zheng Pei and Stefan Prager and Emil I Proynov and Ádám Rák and Eloy Ramos-Cordoba and Bhaskar Rana and Alan E Rask and Adam Rettig and Ryan M Richard and Fazle Rob and Elliot Rossomme and Tarek Scheele and Maximilian Scheurer and Matthias Schneider and Nickolai Sergueev and Shaama M Sharada and Wojciech Skomorowski and David W Small and Christopher J Stein and Yu-Chuan Su

2021

Gauche: A library for Gaussian processes in chemistry

Ryan-Rhys Griffiths and Leo Klarner and Henry Moss and Aditya Ravuri and Sang Truong and Yuanqi Du and Samuel Stanton and Gary Tom and Bojana Rankovic and Arian Jamasb and Aryan Deshwal and Julius Schwartz and Austin Tripp and Gregory Kell and Simon Frieder and Anthony Bourached and Alex Chan and Jacob Moss and Chengzhi Guo and Johannes Peter Dürholt and Saudamini Chaurasia and Ji Won Park and Felix Strieth-Kalthoff and Bingqing Cheng and Alan Aspuru-Guzik and Philippe Schwaller and Jian Tang

2024

Drug Discovery in Low Data Regimes: Leveraging a Computational Pipeline for the Discovery of Novel SARS-CoV-2 Nsp14-MTase Inhibitors

AkshatKumar Nigam and Matthew FD Hurley and Fengling Li and Eva Konkoǐová and Martin Klíma and Jana Trylčová and Robert Pollice and Süleyman Selim Çinaroǧlu and Roni Levin-Konigsberg and Jasemine Handjaya and Matthieu Schapira and Irene Chau and Sumera Perveen and Ho-Leung Ng and H Ümit Kaniskan and Yulin Han and Sukrit Singh and Christoph Gorgulla and Anshul Kundaje and Jian Jin and Vincent A Voelz and Jan Weber and Radim Nencka and Evzen Boura and Masoud Vedadi and Alán Aspuru-Guzik

2023

Artificial intelligence for science in quantum, atomistic, and continuum systems

Xuan Zhang and Limei Wang and Jacob Helwig and Youzhi Luo and Cong Fu and Yaochen Xie and Meng Liu and Yuchao Lin and Zhao Xu and Keqiang Yan and Keir Adams and Maurice Weiler and Xiner Li and Tianfan Fu and Yucheng Wang and Haiyang Yu and YuQing Xie and Xiang Fu and Alex Strasser and Shenglong Xu and Yi Liu and Yuanqi Du and Alexandra Saxton and Hongyi Ling and Hannah Lawrence and Hannes Stärk and Shurui Gui and Carl Edwards and Nicholas Gao and Adriana Ladera and Tailin Wu and Elyssa F Hofgard and Aria Mansouri Tehrani and Rui Wang and Ameya Daigavane and Montgomery Bohde and Jerry Kurtin and Qian Huang and Tuong Phung and Minkai Xu and Chaitanya K Joshi and Simon V Mathis and Kamyar Azizzadenesheli and Ada Fang and Alán Aspuru-Guzik and Erik Bekkers and Michael Bronstein and Marinka Zitnik and Anima Anandkumar and Stefano Ermon and Pietro Liò and Rose Yu and Stephan Günnemann and Jure Leskovec and Heng Ji and Jimeng Sun and Regina Barzilay and Tommi Jaakkola and Connor W Coley and Xiaoning Qian and Xiaofeng Qian and Tess Smidt and Shuiwang Ji

2023

Delocalized, asynchronous, closed-loop discovery of organic laser emitters

Felix Strieth-Kalthoff and Han Hao and Vandana Rathore and Joshua Derasp and Theophile Gaudin and Nicholas H Angello and Martin Seifrid and Ekaterina Trushina and Mason Guy and Junliang Liu and Xun Tang and Masashi Mamada and Wesley Wang and Tuul Tsagaantsooj and Cyrille Lavigne and Robert Pollice and Tony C Wu and Kazuhiro Hotta and Leticia Bodo and Shangyu Li and Mohammad Haddadnia and Agnieszka Wolos and Rafal Roszak and Cher Tian Ser and Carlota Bozal-Ginesta and Riley J Hickman and Jenya Vestfrid and Andres Aguilar-Granda and Elena L Klimareva and Ralph C Sigerson and Wenduan Hou and Daniel Gahler and Slawomir Lach and Adrian Warzybok and Oleg Borodin and Simon Rohrbach and Benjamin Sanchez-Lengeling and Chihaya Adachi and Bartosz A Grzybowski and Leroy Cronin and Jason E Hein and Martin D Burke and Alan Aspuru-Guzik

2024

Application of established computational techniques to identify potential SARS-CoV-2 Nsp14-MTase inhibitors in low data regimes

AkshatKumar Nigam and Matthew FD Hurley and Fengling Li and Eva Konkolova and Martin Kli­ma and Jana Trylcova and Robert Pollice and Suleyman Selim Cinaroglu and Roni Levin-Konigsberg and Jasemine Handjaya and Matthieu Schapira and Irene Chau and Sumera Perveen and Ho-Leung Ng and H Umit Kaniskan and Yulin Han and Sukrit Singh and Christoph Gorgulla and Anshul Kundaje and Jian Jin and Vincent A Voelz and Jan Weber and Radim Nencka and Evzen Boura and Masoud Vedadi and Alan Aspuru-Guzik

2024

Performance Prediction of High-Entropy Perovskites La0.8Sr0.2MnxCoyFezO3 with Automated High-Throughput Characterization of Combinatorial Libraries and Machine Learning

Carlota Bozal-Ginesta and Juande Sirvent and Giulio Cordaro and Sarah Fearn and Sergio Pablo-Garcia and Francesco Chiabrera and Changhyeok Choi and Lisa Laa and Marc Núñez and Andrea Cavallaro and Fjorelo Buzi and Ainara Aguadero and Guilhem Dezanneau and John Kilner and Alex Morata and Federico Baiutti and Alan Alán Aspuru-Guzik and Albert Tarancón

2024

Quantum-computing-enhanced algorithm unveils potential KRAS inhibitors

Mohammad Ghazi Vakili and Christoph Gorgulla and Jamie Snider and AkshatKumar Nigam and Dmitry Bezrukov and Daniel Varoli and Alex Aliper and Daniil Polykovsky and Krishna M Padmanabha Das and Huel Cox III and Anna Lyakisheva and Ardalan Hosseini Mansob and Zhong Yao and Lela Bitar and Danielle Tahoulas and Dora ÄŒerina and Eugene Radchenko and Xiao Ding and Jinxin Liu and Fanye Meng and Feng Ren and Yudong Cao and Igor Stagljar and Alan Aspuru-Guzik and Alex Zhavoronkov

2025

Discovering structure–property correlations: general discussion

Andy S Anker and Alan Aspuru-Guzik and Chiheb Ben Mahmoud and Sophie Bennett and Ksenia R Briling and Arya Changiarath and Sanggyu Chong and Christopher M Collins and Andrew I Cooper and Daniel Crusius and Kevion K Darmawan and Basita Das and Nicholas David and Graeme M Day and Volker L Deringer and Fernanda Duarte and Annabel Eardley-Brunt and Matthew L Evans and Rob Evans and Ian Fairlamb and Barnabas A Franklin and Jeremy Frey and Alex M Ganose and Mark Goulding and Roohollah Hafizi and Matthijs Hakkennes and Niamh Hickey and Gillian James and Kim E Jelfs and Adarsh V Kalikadien and Venkat Kapil and Zsuzsanna Koczor-Benda and Ferdinand Krammer and Heather J Kulik and Vishank Kumar and Christian Kuttner and Erwin Lam and Yuchen Lou and Eltjo Mante and Jennie Martin and Austin M Mroz and Tahereh Nematiaram and Charles WP Pare and Sarbani Patra and James Proudfoot and Branko Ruscic and Matthew R Ryder and Ken Sakaushi and Jörg Saßmannshausen and Brett M Savoie and Nadine Schneider and Philippe Schwaller and Bastian Bjerkem Skjelstad and Wenhao Sun and Filip T. Szczypinski and Steven Torrisi and Katharina Ueltzen and Shubham Vishnoi and Aron Walsh and Xinwei Wang and Chloe Wilson and Ruiqi Wu and Jakob Zeitler

2025

Discovering chemical structure: general discussion

Alan Aspuru-Guzik and Tim Bechtel and Varinia Bernales and Philip C Biggin and Filippo Bigi and Itamar Borges and Ksenia R Briling and Joshua Cheung and Christopher M Collins and Kevion K Darmawan and Nicholas David and Graeme M Day and Volker L Deringer and Claudia Draxl and Matthew Dyer and Annabel Eardley-Brunt and Rob Evans and Ian Fairlamb and Barnabas A Franklin and Janine George and Mark Goulding and Joanna Grundy and Roohollah Hafizi and Matthijs Hakkennes and Niamh Hickey and Gillian James and Veronika Juraskova and Adarsh V Kalikadien and Venkat Kapil and Heather J Kulik and Vishank Kumar and Christian Kuttner and Magdalena Lederbauer and Yuchen Lou and Eltjo Mante and Liam Marsh and Jennie Martin and Clelia Middleton and Tahereh Nematiaram and Charles WP Pare and Bianca Pasca and Chris J Pickard and Branko Ruscic and Matthew R Ryder and Brett M Savoie and Wenhao Sun and Filip T Szczypinski and Takuya Taniguchi and Steven Torrisi and Shubham Vishnoi and Aron Walsh and Shirui Wang

2025

Discovering synthesis targets: general discussion

Andy S Anker and Alan Aspuru-Guzik and Tim Bechtel and Filippo Bigi and Ksenia R Briling and Basita Das and Nicholas David and Graeme M Day and Volker L Deringer and Matthew Dyer and Annabel Eardley-Brunt and Matthew L Evans and Rob Evans and Barnabas A Franklin and Alex M Ganose and Janine George and Mark Goulding and Niamh Hickey and Gillian James and Adarsh V Kalikadien and Venkat Kapil and Heather J Kulik and Vishank Kumar and Christian Kuttner and Erwin Lam and Magdalena Lederbauer and Yuchen Lou and Jennie Martin and Andres Marulanda Bran and Miriam Mathea and Chris J Pickard and Branko Ruscic and Matthew R Ryder and Victor Sabanza Gil and Philippe Schwaller and Marwin HS Segler and Wenhao Sun and Sara Tanovic and Wojtek Treyde and Aron Walsh and Ruiqi Wu

2025