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

Noisy intermediate-scale quantum algorithms

Kishor Bharti and Alba Cervera-Lierta and Thi Ha Kyaw and Tobias Haug and Sumner Alperin-Lea and Abhinav Anand and Matthias Degroote and Hermanni Heimonen and Jakob S Kottmann and Tim Menke and Wai-Keong Mok and Sukin Sim and Leong-Chuan Kwek and Alán Aspuru-Guzik

2022

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

Machine-learned potentials for next-generation matter simulations

Pascal Friederich and Florian Häse and Jonny Proppe and Alán Aspuru-Guzik

2021

Machine learning the quantum-chemical properties of metal–organic frameworks for accelerated materials discovery

Andrew S Rosen and Shaelyn M Iyer and Debmalya Ray and Zhenpeng Yao and Alan Aspuru-Guzik and Laura Gagliardi and Justin M Notestein and Randall Q Snurr

2021

Nanoparticle synthesis assisted by machine learning

Huachen Tao and Tianyi Wu and Matteo Aldeghi and Tony C Wu and Alán Aspuru-Guzik and Eugenia Kumacheva

2021

Gryffin: An algorithm for Bayesian optimization of categorical variables informed by expert knowledge

Florian Häse and Matteo Aldeghi and Riley J Hickman and Loïc M Roch and Alán Aspuru-Guzik

2021

Data-science driven autonomous process optimization

Melodie Christensen and Lars PE Yunker and Folarin Adedeji and Florian Häse and Loïc M Roch and Tobias Gensch and Gabriel dos Passos Gomes and Tara Zepel and Matthew S Sigman and Alán Aspuru-Guzik and Jason E Hein

2021

Neural message passing on high order paths

Daniel Flam-Shepherd and Tony C Wu and Pascal Friederich and Alan Aspuru-Guzik

2021

Olympus: a benchmarking framework for noisy optimization and experiment planning

Florian Häse and Matteo Aldeghi and Riley J Hickman and Loïc M Roch and Melodie Christensen and Elena Liles and Jason E Hein and Alán Aspuru-Guzik

2021

Quantum computing at the frontiers of biological sciences

Prashant S Emani and Jonathan Warrell and Alan Anticevic and Stefan Bekiranov and Michael Gandal and Michael J McConnell and Guillermo Sapiro and Alán Aspuru-Guzik and Justin T Baker and Matteo Bastiani and John D Murray and Stamatios N Sotiropoulos and Jacob Taylor and Geetha Senthil and Thomas Lehner and Mark B Gerstein and Aram W Harrow

2021

Meta-variational quantum eigensolver: Learning energy profiles of parameterized hamiltonians for quantum simulation

Alba Cervera-Lierta and Jakob S Kottmann and Alán Aspuru-Guzik

2021

Organic molecules with inverted gaps between first excited singlet and triplet states and appreciable fluorescence rates

Robert Pollice and Pascal Friederich and Cyrille Lavigne and Gabriel dos Passos Gomes and Alán Aspuru-Guzik

2021

Assigning confidence to molecular property prediction

AkshatKumar Nigam and Robert Pollice and Matthew FD Hurley and Riley J Hickman and Matteo Aldeghi and Naruki Yoshikawa and Seyone Chithrananda and Vincent A Voelz and Alán Aspuru-Guzik

2021

Machine learning directed drug formulation development

Pauric Bannigan and Matteo Aldeghi and Zeqing Bao and Florian Häse and Alán Aspuru-Guzik and Christine Allen

2021

Conceptual understanding through efficient automated design of quantum optical experiments

Mario Krenn and Jakob S Kottmann and Nora Tischler and Alán Aspuru-Guzik

2021

Mutual information-assisted adaptive variational quantum eigensolver

Zi-Jian Zhang and Thi Ha Kyaw and Jakob S Kottmann and Matthias Degroote and Alán Aspuru-Guzik

2021

Scientific intuition inspired by machine learning-generated hypotheses

Pascal Friederich and Mario Krenn and Isaac Tamblyn and Alan Aspuru-Guzik

2021

A comprehensive discovery platform for organophosphorus ligands for catalysis

Tobias Gensch and Gabriel dos Passos Gomes and Pascal Friederich and Ellyn Peters and Theophile Gaudin and Robert Pollice and Kjell Jorner and AkshatKumar Nigam and Michael Lindner-D’Addario and Matthew S Sigman and Alan Aspuru-Guzik

2022

Deep Molecular Dreaming: Inverse machine learning for de-novo molecular design and interpretability with surjective representations

Cynthia Shen and Mario Krenn and Sagi Eppel and Alán Aspuru-Guzik

2021

Quantum computer-aided design: digital quantum simulation of quantum processors

Thi Ha Kyaw and Tim Menke and Sukin Sim and Abhinav Anand and Nicolas PD Sawaya and William D Oliver and Gian Giacomo Guerreschi and Alán Aspuru-Guzik

2021

Self‐Driving Platform for Metal Nanoparticle Synthesis: Combining Microfluidics and Machine Learning

Huachen Tao and Tianyi Wu and Sina Kheiri and Matteo Aldeghi and Alán Aspuru‐Guzik and Eugenia Kumacheva

2021

Quantum computer-aided design of quantum optics hardware

Jakob S Kottmann and Mario Krenn and Thi Ha Kyaw and Sumner Alperin-Lea and Alán Aspuru-Guzik

2021

Natural evolutionary strategies for variational quantum computation

Abhinav Anand and Matthias Degroote and Alán Aspuru-Guzik

2021

Frank-van der Merwe growth in bilayer graphene

Haozhe Wang and Zhenpeng Yao and Gang Seob Jung and Qichen Song and Marek Hempel and Tomas Palacios and Gang Chen and Markus J Buehler and Alán Aspuru-Guzik and Jing Kong

2021

An artificial spiking quantum neuron

Lasse Bjørn Kristensen and Matthias Degroote and Peter Wittek and Alán Aspuru-Guzik and Nikolaj T Zinner

2021

Experimental high-dimensional greenberger-horne-zeilinger entanglement with superconducting transmon qutrits

Alba Cervera-Lierta and Mario Krenn and Alán Aspuru-Guzik and Alexey Galda

2022

Optimized low-depth quantum circuits for molecular electronic structure using a separable-pair approximation

Jakob S Kottmann and Alán Aspuru-Guzik

2022

A molecular computing approach to solving optimization problems via programmable microdroplet arrays

Si Yue Guo and Pascal Friederich and Yudong Cao and Tony C Wu and Christopher J Forman and Douglas Mendoza and Matthias Degroote and Andrew Cavell and Veronica Krasecki and Riley J Hickman and Abhishek Sharma and Leroy Cronin and Nathan Gianneschi and Randall H Goldsmith and Alan Aspuru-Guzik

2021

MPGVAE: improved generation of small organic molecules using message passing neural nets

Daniel Flam-Shepherd and Tony C Wu and Alan Aspuru-Guzik

2021

Noise robustness and experimental demonstration of a quantum generative adversarial network for continuous distributions

Abhinav Anand and Jonathan Romero and Matthias Degroote and Alán Aspuru‐Guzik

2021

Analog quantum simulation of non-Condon effects in molecular spectroscopy

Hamza Jnane and Nicolas PD Sawaya and Borja Peropadre and Alan Aspuru-Guzik and Raul Garcia-Patron and Joonsuk Huh

2021

Routescore: Punching the ticket to more efficient materials development

Martin Seifrid and Riley J Hickman and Andrés Aguilar-Granda and Cyrille Lavigne and Jenya Vestfrid and Tony C Wu and Théophile Gaudin and Emily J Hopkins and Alán Aspuru-Guzik

2022

Machine Learning Predictions of Drug Release from Polymeric Long Acting Injectables

Pauric Bannigan and Florian Häse and Matteo Aldeghi and Zeqing Bao and Alán Aspuru-Guzik and Christine Allen

2021

Correction to “Generative Adversarial Networks for Crystal Structure Prediction”

Sungwon Kim and Juhwan Noh and Geun Ho Gu and Alan Aspuru-Guzik and Yousung Jung

2022

Updated Calibrated Model for the Prediction of Molecular Frontier Orbital Energies and Its Application to Boron Subphthalocyanines

Devon P Holst and Pascal Friederich and Alán Aspuru-Guzik and Timothy P Bender

2022

A Materials Acceleration Platform for Organic Laser Discovery

Tony C Wu and Andrés Aguilar Granda and Kazuhiro Hotta and Sahar Alasvand Yazdani and Robert Pollice and Jenya Vestfrid and Han Hao and Cyrille Lavigne and Martin Seifrid and Nicholas Angello and Fatima Bencheikh and Jason E Hein and Martin Burke and Chihaya Adachi and Alán Aspuru-Guzik

2022

Toward Quantum Computing with Molecular Electronics

Phillip WK Jensen and Lasse Bjørn Kristensen and Cyrille Lavigne and Alán Aspuru-Guzik

2022

Funsies: A minimalist, distributed and dynamic workflow engine

Cyrille Lavigne and Alán Aspuru-Guzik

2021

Fast Reverse Intersystem Crossing Over 107 s-1 in Organic Emitters with Inverted Singlet-Triplet Gap via Intramolecular Through Space Charge Transfer

Yafei Wang and Xinrui Chen and Robert Pollice and Bing Li and Yuanyuan Zhu and Anqi Lv and Yuchao Liu and Zhongjie Ren and Huili Ma and Weiguo Zhu and Alán Aspuru-Guzik

2021

Correction to “Extending the Lifetime of Organic Flow Batteries via Redox State Management”

Marc-Antoni Goulet and Liuchuan Tong and Daniel A Pollack and Daniel P Tabor and Susan A Odom and Alán Aspuru-Guzik and Eugene E Kwan and Roy G Gordon and Michael J Aziz

2021

Self-driving laboratories: A paradigm shift in nanomedicine development

Riley J Hickman and Pauric Bannigan and Zeqing Bao and Alán Aspuru-Guzik and Christine Allen

2023

Large language models for chemistry robotics

Naruki Yoshikawa and Marta Skreta and Kourosh Darvish and Sebastian Arellano-Rubach and Zhi Ji and Lasse Bjørn Kristensen and Andrew Zou Li and Yuchi Zhao and Haoping Xu and Artur Kuramshin and Alán Aspuru-Guzik and Florian Shkurti and Animesh Garg

2023

Revolutionizing drug formulation development: The increasing impact of machine learning

Zeqing Bao and Jack Bufton and Riley J Hickman and Alán Aspuru-Guzik and Pauric Bannigan and Christine Allen

2023

Rational design of organic molecules with inverted gaps between the first excited singlet and triplet

Robert Pollice and Benjamin Ding and Alán Aspuru-Guzik

2023

Recent advances in the self-referencing embedded strings (SELFIES) library

Alston Lo and Robert Pollice and AkshatKumar Nigam and Mario Krenn and Andrew D White and Alán Aspuru-Guzik

2023

Towards equilibrium molecular conformation generation with GFlowNets

Alexandra Volokhova and Michał Koziarski and Alex Hernández-García and Cheng-Hao Liu and Santiago Miret and Pablo Lemos and Luca Thiede and Zichao Yan and Alán Aspuru-Guzik and Yoshua Bengio

2023

Data-driven development of an oral lipid-based nanoparticle formulation of a hydrophobic drug

Zeqing Bao and Fion Yung and Riley J Hickman and Alán Aspuru-Guzik and Pauric Bannigan and Christine Allen

2023

Boosting quantum amplitude exponentially in variational quantum algorithms

Thi Ha Kyaw and Micheline B Soley and Brandon Allen and Paul Bergold and Chong Sun and Victor S Batista and Alán Aspuru-Guzik

2023

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

Artificial design of organic emitters via a genetic algorithm enhanced by a deep neural network

AkshatKumar Nigam and Robert Pollice and Pascal Friederich and Alán Aspuru-Guzik

2024

Ultrafast computational screening of molecules with inverted singlet-triplet energy gaps using the Pariser-Parr-Pople semi-empirical quantum chemistry method

Kjell Jorner and Robert Pollice and Cyrille Lavigne and Alán Aspuru-Guzik

2024

Accelerated chemical science with AI

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

2024

Unveiling the TADF Emitters with Apparent Negative Singlet‐Triplet Gaps: Implications for Exciton Harvesting and OLED Performance

Xinrui Chen and Sergey Bagnich and Robert Pollice and Bing Li and Yuanyuan Zhu and Rishabh Saxena and Yixiao Yin and Weiguo Zhu and Alan Aspuru‐Guzik and Eli Zysman‐Colman and Anna Köhler and Yafei Wang

2023

DELFI: A computer oracle for recommending density functionals for excited states calculations

Davide Avagliano and Marta Skreta and Sebastian Arellano-Rubach and Alan Aspuru-Guzik

2024

Determining 3D structure from molecular formula and isotopologue rotational spectra in natural abundance with reflection-equivariant diffusion

Austin H Cheng and Alston Lo and Santiago Miret and Brooks H Pate and Alán Aspuru-Guzik

2024

Accelerating discovery in organic redox flow batteries

Yang Cao and Alán Aspuru-Guzik

2024

Allosteric inhibition of tRNA synthetase Gln4 by N-pyrimidinyl-β-thiophenylacrylamides exerts highly selective antifungal activity

Emily Puumala and David Sychantha and Elizabeth Lach and Shawn Reeves and Sunna Nabeela and Meea Fogal and AkshatKumar Nigam and Jarrod W Johnson and Alán Aspuru-Guzik and Rebecca S Shapiro and Priya Uppuluri and Subha Kalyaanamoorthy and Jakob Magolan and Luke Whitesell and Nicole Robbins and Gerard D Wright and Leah E Cowen

2024

Language models can generate molecules, materials, and protein binding sites directly in three dimensions as xyz, cif, and pdb files

Daniel Flam-Shepherd and Alán Aspuru-Guzik

2023

ChemOS 2.0: An orchestration architecture for chemical self-driving laboratories

Malcolm Sim and Mohammad Ghazi Vakili and Felix Strieth-Kalthoff and Han Hao and Riley Hickman and Santiago Miret and Sergio Pablo-García and Alán Aspuru-Guzik

2023

Atlas: a brain for self-driving laboratories

Riley Hickman and Malcolm Sim and Sergio Pablo-García and Ivan Woolhouse and Han Hao and Zeqing Bao and Pauric Bannigan and Christine Allen and Matteo Aldeghi and Alán Aspuru-Guzik

2023

Fast quantum algorithm for differential equations

Mohsen Bagherimehrab and Kouhei Nakaji and Nathan Wiebe and Alán Aspuru-Guzik

2023

Olympus, enhanced: benchmarking mixed-parameter and multi-objective optimization in chemistry and materials science

Riley Hickman and Priyansh Parakh and Austin Cheng and Qianxiang Ai and Joshua Schrier and Matteo Aldeghi and Alán Aspuru-Guzik

2023

A composite measurement scheme for efficient quantum observable estimation

Zi-Jian Zhang and Kouhei Nakaji and Matthew Choi and Alán Aspuru-Guzik

2023

Anubis: Bayesian optimization with unknown feasibility constraints for scientific experimentation

Riley Hickman and Matteo Aldeghi and Alán Aspuru-Guzik

2023

Atom-by-atom protein generation and beyond with language models

Daniel Flam-Shepherd and Kevin Zhu and Alán Aspuru-Guzik

2023

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

A Sober Look at LLMs for Material Discovery: Are They Actually Good for Bayesian Optimization Over Molecules?

Agustinus Kristiadi and Felix Strieth-Kalthoff and Marta Skreta and Pascal Poupart and Alán Aspuru-Guzik and Geoff Pleiss

2024

Replan: Robotic replanning with perception and language models

Marta Skreta and Zihan Zhou and Jia Lin Yuan and Kourosh Darvish and Alán Aspuru-Guzik and Animesh Garg

2024

Self-Driving Laboratories for Chemistry and Materials Science

Gary Tom and Stefan P Schmid and Sterling G Baird and Yang Cao and Kourosh Darvish and Han Hao and Stanley Lo and Sergio Pablo-García and Ella M Rajaonson and Marta Skreta and Naruki Yoshikawa and Samantha Corapi and Gun Deniz Akkoc and Felix Strieth-Kalthoff and Martin Seifrid and Alán Aspuru-Guzik

2024

ORGANA: A Robotic Assistant for Automated Chemistry Experimentation and Characterization

Kourosh Darvish and Marta Skreta and Yuchi Zhao and Naruki Yoshikawa and Sagnik Som and Miroslav Bogdanovic and Yang Cao and Han Hao and Haoping Xu and Alán Aspuru-Guzik and Animesh Garg and Florian Shkurti

2024

Towards the Prediction of Drug Solubility in Binary Solvent Mixtures at Various Temperatures Using Machine Learning

Zeqing Bao and Gary Tom and Austin Cheng and Alán Aspuru-Guzik and Christine Allen

2024

Challenges and opportunities for applying quantum computers to drug design

Raffaele Santagati and Alán Aspuru-Guzik and Ryan Babbush and Matthias Degroote and Leticia Gonzalez and Elica Kyoseva and Nikolaj Moll and Markus Oppel and Robert Parrish and Nicholas Rubin and Michael Streif and Christofer Tautermann and Horst Weiss and Horst Weiss and Nathan Wiebe and Clemens Utschig-Utschig

2024

Learning Zero-Shot Material States Segmentation, by Implanting Natural Image Patterns in Synthetic Data

Sagi Eppel and Jolina Li and Manuel Drehwald and Alan Aspuru-Guzik

2024

From Eyes to Cameras: Computer Vision for High-Throughput Liquid-Liquid Separation

Rama El-khawaldeh and Abhijoy Mandal and Naruki Yoshikawa and Wenyu Zhang and Ryan Corkery and Paloma Prieto and Alán Aspuru-Guzik and Kourosh Darvish and Jason Hein

2024

Automating physical experiments via Large Language Models: an attempt on superconducting quantum processors

Zijian Zhang and Shuxiang Cao and Mohammed Alghadeer and Simone Fasciati and Michele Piscitelli and Mustafa Bakr and Peter Leek and Alán Aspuru-Guzik

2024

Generative diffusion model for surface structure discovery

Nikolaj Rønne and Alán Aspuru-Guzik and Bjørk Hammer

2024

Quantum Computing-Enhanced Algorithm Unveils Novel Inhibitors for KRAS

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

2024

Chemically Motivated Simulation Problems are Efficiently Solvable by a Quantum Computer

Philipp Schleich and Lasse Bjørn Kristensen and Davide Avagliano and Mohsen Bagherimehrab and Abdulrahman Aldossary and Christoph Gorgulla and Joe Fitzsimons and Alán Aspuru-Guzik

2024

The generative quantum eigensolver (GQE) and its application for ground state search

Kouhei Nakaji and Lasse Bjørn Kristensen and Jorge A Campos-Gonzalez-Angulo and Mohammad Ghazi Vakili and Haozhe Huang and Mohsen Bagherimehrab and Christoph Gorgulla and FuTe Wong and Alex McCaskey and Jin-Sung Kim and Thien Nguyen and Pooja Rao and Alan Aspuru-Guzik

2024

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