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Let's Collaborate
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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
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
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
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
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
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
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
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
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
nach0: multimodal natural and chemical languages foundation model
Micha Livne and Zulfat Miftahutdinov and Elena Tutubalina and Maksim Kuznetsov and Daniil Polykovskiy and Annika Brundyn and Aastha Jhunjhunwala and Anthony Costa and Alex Aliper and Alan Aspuru-Guzik and Alex Zhavoronkov
2024
Artificial intelligence for retrosynthetic planning needs both data and expert knowledge
Felix Strieth-Kalthoff and Sara Szymkuc and Karol Molga and Alan Aspuru-Guzik and Frank Glorius and Bartosz A Grzybowski
2024
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 J Hickman and Santiago Miret and Sergio Pablo-Garcia and Alan Aspuru-Guzik
2024
In silico chemical experiments in the age of AI: From quantum chemistry to machine learning and back
Abdulrahman Aldossary and Jorge Arturo Campos-Gonzalez-Angulo and Sergio Pablo-Garcia and Shi Xuan Leong and Ella Miray Rajaonson and Luca Thiede and Gary Tom and Andrew Wang and Davide Avagliano and Alan Aspuru-Guzik
2024
Closed-loop transfer enables artificial intelligence to yield chemical knowledge
Nicholas H Angello and David M Friday and Changhyun Hwang and Seungjoo Yi and Austin H Cheng and Tiara C Torres-Flores and Edward R Jira and Wesley Wang and Alan Aspuru-Guzik and Martin D Burke and Charles M Schroeder and Ying Diao and Nicholas E Jackson
2024
High-order randomized compiler for hamiltonian simulation
Kouhei Nakaji and Mohsen Bagherimehrab and Alan Aspuru-Guzik
2024
Computational investigations of the detailed mechanism of reverse intersystem crossing in inverted singlet-triplet gap molecules
Danillo Valverde and Cher Tian Ser and Gaetano Ricci and Kjell Jorner and Robert Pollice and Alan Aspuru-Guzik and Yoann Olivier
2024
Automated electrosynthesis reaction mining with multimodal large language models (MLLMs)
Shi Xuan Leong and Sergio Pablo-Garcia and Zijian Zhang and Alan Aspuru-Guzik
2024
The dawn of a new pharmaceutical epoch: Can ai and robotics reshape drug formulation?
Pauric Bannigan and Riley J Hickman and Alan Aspuru-Guzik and Christine Allen
2024
An affordable platform for automated synthesis and electrochemical characterization
Sergio Pablo-Garcia and Angel Garcia and Gun Deniz Akkoc and Malcolm Sim and Yang Cao and Maxine Somers and Chance Hattrick and Naruki Yoshikawa and Dominik Dworschak and Han Hao and Alan Aspuru-Guzik
2024
Efficient quantum algorithm for all quantum wavelet transforms
Mohsen Bagherimehrab and Alan Aspuru-Guzik
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 Jeffrey Watchorn and Alan Aspuru-Guzik and Christine Allen
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 Alan Aspuru-Guzik and Kourosh Darvish and Jason E Hein
2024
Position: Application-driven innovation in machine learning
David Rolnick and Alan Aspuru-Guzik and Sara Beery and Bistra Dilkina and Priya L Donti and Marzyeh Ghassemi and Hannah Kerner and Claire Monteleoni and Esther Rolf and Milind Tambe and Adam White
2024
Beyond molecular structure: Critically assessing machine learning for designing organic photovoltaic materials and devices
Martin Seifrid and Stanley Lo and Dylan G Choi and Gary Tom and My Linh Le and Kunyu Li and Rahul Sankar and Hoai-Thanh Vuong and Hiba Wakidi and Ahra Yi and Ziyue Zhu and Nora Schopp and Aaron Peng and Benjamin R Luginbuhl and Thuc-Quyen Nguyen and Alan Aspuru-Guzik
2024
Generative diffusion model for surface structure discovery
Nikolaj Ronne and Alan Aspuru-Guzik and Bjork Hammer
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
Chemspyd: an open-source python interface for Chemspeed robotic chemistry and materials platforms
Martin Seifrid and Felix Strieth-Kalthoff and Mohammad Haddadnia and Tony C Wu and Emre Alca and Leticia Bodo and Sebastian Arellano-Rubach and Naruki Yoshikawa and Marta Skreta and Rachel Keunen and Alan Aspuru-Guzik
2024
From computational screening to the synthesis of a promising OER catalyst
Sai Govind Hari Kumar and Carlota Bozal-Ginesta and Ning Wang and Jehad Abed and Chung Hsuan Shan and Zhenpeng Yao and Alan Aspuru-Guzik
2024
Infusing Synthetic Data with Real-World Patterns for Zero-Shot Material State Segmentation
Jolina Li and Manuel Drehwald 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
Range-separated density functional theory using multiresolution analysis and quantum computing
Nicolas Poirier and Jakob S Kottmann and Alan Aspuru-Guzik and Luc Mongeau and Alireza Najafi-Yazdi
2024
Alternative CNDOL Fockians for fast and accurate description of molecular exciton properties
Luis A Montero-Cabrera and Ana L Montero-Alejo and Alan Aspuru-Guzik and Jose M. Garcia de la Vega and Mario Piris and Lourdes A. Diaz-Fernandez and Yoana Perez-Badell and Alberto Guerra-Barroso and Javier E. Alfonso-Ramos and Javier Rodriguez and Maria E Fuentes and Carlos M. de Armas
2024
Quantum Deep Equilibrium Models
Philipp Schleich and Marta Skreta and Lasse Kristensen and Rodrigo Vargas-Hernandez and Alan Aspuru-Guzik
2024
Waveflow: Boundary-conditioned normalizing flows applied to fermionic wave functions
Luca Thiede and Chong Sun and Alan 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 Alan Aspuru-Guzik and Animesh Garg and Florian Shkurti
2025
Atlas: a brain for self-driving laboratories
Riley J Hickman and Malcolm Sim and Sergio Pablo-Garcia and Gary Tom and Ivan Woolhouse and Han Hao and Zeqing Bao and Pauric Bannigan and Christine Allen and Matteo Aldeghi and Alan Aspuru-Guzik
2025
Self-driving lab for the photochemical synthesis of plasmonic nanoparticles with targeted structural and optical properties
Tianyi Wu and Sina Kheiri and Riley J Hickman and Huachen Tao and Tony C Wu and Zhi-Bo Yang and Xin Ge and Wei Zhang and Milad Abolhasani and Kun Liu and Alan Aspuru-Guzik and Eugenia Kumacheva
2025
Highly Water-Soluble Polyether-Based Viologen Negolytes for Aqueous Redox-Flow Batteries
Eloi Grignon and Jiang Tian Liu and Ye Fun Tan and Yang Cao and Alan Aspuru-Guzik and Dwight S Seferos
2025
Spiers Memorial Lecture: How to do impactful research in artificial intelligence for chemistry and materials science
Austin H Cheng and Cher Tian Ser and Marta Skreta and Andres Guzman-Cordero and Luca Thiede and Andreas Burger and Abdulrahman Aldossary and Shi Xuan Leong and Sergio Pablo-Garcia and Felix Strieth-Kalthoff and Alan Aspuru-Guzik
2025
Commit: Mini article for dynamic reporting of incremental improvements to previous scholarly work
Alan Aspuru-Guzik and Jason E Hein and Joshua Schrier
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 Szczypiński 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 Szczypiński 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
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