Alán Aspuru-Guzik

ORCID

Publication Activity (10 Years)

Years Active: 2005-2024
Publications (10 Years): 103

Top Venues

CoRR

Mach. Learn. Sci. Technol.

J. Chem. Inf. Model.

Nat. Mach. Intell.

Publications

Kourosh Darvish, Marta Skreta, Yuchi Zhao, Naruki Yoshikawa, Sagnik Som, Miroslav Bogdanovic, Yang Cao, Han Hao, Haoping Xu, Alán Aspuru-Guzik, Animesh Garg, Florian Shkurti
ORGANA: A Robotic Assistant for Automated Chemistry Experimentation and Characterization. CoRR (2024)
Nicolas Poirier, Jakob S. Kottmann, Alán Aspuru-Guzik, Luc Mongeau, Alireza Najafi-Yazdi
Range-separated density functional theory using multiresolution analysis and quantum computing. J. Comput. Chem. 45 (23, September) (2024)
Agustinus Kristiadi, Felix Strieth-Kalthoff, Marta Skreta, Pascal Poupart, Alán Aspuru-Guzik, Geoff Pleiss
A Sober Look at LLMs for Material Discovery: Are They Actually Good for Bayesian Optimization Over Molecules? CoRR (2024)
Marta Skreta, Zihan Zhou, Jia Lin Yuan, Kourosh Darvish, Alán Aspuru-Guzik, Animesh Garg
RePLan: Robotic Replanning with Perception and Language Models. CoRR (2024)
Sagi Eppel, Jolina Li, Manuel S. Drehwald, Alán Aspuru-Guzik
Learning Zero-Shot Material States Segmentation, by Implanting Natural Image Patterns in Synthetic Data. CoRR (2024)
Yang Cao, Alán Aspuru-Guzik
Accelerating discovery in organic redox flow batteries. Nat. Comput. Sci. 4 (2) (2024)
Philipp Schleich, Lasse Bjørn Kristensen, Jorge A. Campos Gonzalez Angulo, Davide Avagliano, Mohsen Bagherimehrab, Abdulrahman Aldossary, Christoph Gorgulla, Joe Fitzsimons, Alán Aspuru-Guzik
Chemically Motivated Simulation Problems are Efficiently Solvable by a Quantum Computer. CoRR (2024)
Mohammad Ghazi Vakili, Christoph Gorgulla, AkshatKumar Nigam, Dmitry Bezrukov, Daniel Varoli, Alex Aliper, Daniil Polykovskiy, Krishna M. Padmanabha Das, Jamie Snider, Anna Lyakisheva, Ardalan Hosseini Mansob, Zhong Yao, Lela Bitar, Eugene Radchenko, Xiao Ding, Jinxin Liu, Fanye Meng, Feng Ren, Yudong Cao, Igor Stagljar, Alán Aspuru-Guzik, Alex Zhavoronkov
Quantum Computing-Enhanced Algorithm Unveils Novel Inhibitors for KRAS. CoRR (2024)
Haorui Wang, Marta Skreta, Cher-Tian Ser, Wenhao Gao, Lingkai Kong, Felix Streith-Kalthoff, Chenru Duan, Yuchen Zhuang, Yue Yu, Yanqiao Zhu, Yuanqi Du, Alán Aspuru-Guzik, Kirill Neklyudov, Chao Zhang
Efficient Evolutionary Search Over Chemical Space with Large Language Models. CoRR (2024)
David Rolnick, Alán Aspuru-Guzik, Sara Beery, Bistra Dilkina, Priya L. Donti, Marzyeh Ghassemi, Hannah Kerner, Claire Monteleoni, Esther Rolf, Milind Tambe, Adam White
Application-Driven Innovation in Machine Learning. CoRR (2024)
Yi Ru Wang, Yuchi Zhao, Haoping Xu, Sagi Eppel, Alán Aspuru-Guzik, Florian Shkurti, Animesh Garg
MVTrans: Multi-View Perception of Transparent Objects. ICRA (2023)
Daniel Flam-Shepherd, Kevin Zhu, Alán Aspuru-Guzik
Atom-by-atom protein generation and beyond with language models. CoRR (2023)
Naruki Yoshikawa, Marta Skreta, Kourosh Darvish, Sebastian Arellano-Rubach, Zhi Ji, Lasse Bjørn Kristensen, Andrew Zou Li, Yuchi Zhao, Haoping Xu, Artur Kuramshin, Alán Aspuru-Guzik, Florian Shkurti, Animesh Garg
Large language models for chemistry robotics. Auton. Robots 47 (8) (2023)
Ryan-Rhys Griffiths, Leo Klarner, Henry B. Moss, Aditya Ravuri, Sang Truong, Yuanqi Du, Samuel Stanton, Gary Tom, Bojana Rankovic, Arian Rokkum Jamasb, Aryan Deshwal, Julius Schwartz, Austin Tripp, Gregory Kell, Simon Frieder, Anthony Bourached, Alex Chan, Jacob Moss, Chengzhi Guo, Johannes Peter Dürholt, Saudamini Chaurasia, Ji Won Park, Felix Strieth-Kalthoff, Alpha A. Lee, Bingqing Cheng, Alán Aspuru-Guzik, Philippe Schwaller, Jian Tang
GAUCHE: A Library for Gaussian Processes in Chemistry. NeurIPS (2023)
Manuel S. Drehwald, Sagi Eppel, Jolina Li, Han Hao, Alán Aspuru-Guzik
One-shot recognition of any material anywhere using contrastive learning with physics-based rendering. ICCV (2023)
Xuan Zhang, Limei Wang, Jacob Helwig, Youzhi Luo, Cong Fu, Yaochen Xie, Meng Liu, Yuchao Lin, Zhao Xu, Keqiang Yan, Keir Adams, Maurice Weiler, Xiner Li, Tianfan Fu, Yucheng Wang, Haiyang Yu, Yuqing Xie, Xiang Fu, Alex Strasser, Shenglong Xu, Yi Liu, Yuanqi Du, Alexandra Saxton, Hongyi Ling, Hannah Lawrence, Hannes Stärk, Shurui Gui, Carl Edwards, Nicholas Gao, Adriana Ladera, Tailin Wu, Elyssa F. Hofgard, Aria Mansouri Tehrani, Rui Wang, Ameya Daigavane, Montgomery Bohde, Jerry Kurtin, Qian Huang, Tuong Phung, Minkai Xu, Chaitanya K. Joshi, Simon V. Mathis, Kamyar Azizzadenesheli, Ada Fang, Alán Aspuru-Guzik, Erik Bekkers, Michael M. Bronstein, Marinka Zitnik, Anima Anandkumar, Stefano Ermon, Pietro Liò, Rose Yu, Stephan Günnemann, Jure Leskovec, Heng Ji, Jimeng Sun, Regina Barzilay, Tommi S. Jaakkola, Connor W. Coley, Xiaoning Qian, Xiaofeng Qian, Tess E. Smidt, Shuiwang Ji
Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems. CoRR (2023)
Sergio Pablo-García, Santiago Morandi, Rodrigo A. Vargas-Hernández, Kjell Jorner, Zarko Ivkovic, Núria López, Alán Aspuru-Guzik
Fast evaluation of the adsorption energy of organic molecules on metals via graph neural networks. Nat. Comput. Sci. 3 (5) (2023)
Daniel Flam-Shepherd, Alán Aspuru-Guzik
Language models can generate molecules, materials, and protein binding sites directly in three dimensions as XYZ, CIF, and PDB files. CoRR (2023)
Alexandra Volokhova, Michal Koziarski, Alex Hernández-García, Cheng-Hao Liu, Santiago Miret, Pablo Lemos, Luca A. Thiede, Zichao Yan, Alán Aspuru-Guzik, Yoshua Bengio
Towards equilibrium molecular conformation generation with GFlowNets. CoRR (2023)
Alston Lo, Robert Pollice, AkshatKumar Nigam, Andrew D. White, Mario Krenn, Alán Aspuru-Guzik
Recent advances in the Self-Referencing Embedding Strings (SELFIES) library. CoRR (2023)
Jack Richter-Powell, Luca A. Thiede, Alán Aspuru-Guzik, David Duvenaud
Sorting Out Quantum Monte Carlo. CoRR (2023)
AkshatKumar Nigam, Robert Pollice, Gary Tom, Kjell Jorner, John Willes, Luca A. Thiede, Anshul Kundaje, Alán Aspuru-Guzik
Tartarus: A Benchmarking Platform for Realistic And Practical Inverse Molecular Design. NeurIPS (2023)
Yi Ru Wang, Yuchi Zhao, Haoping Xu, Sagi Eppel, Alán Aspuru-Guzik, Florian Shkurti, Animesh Garg
MVTrans: Multi-View Perception of Transparent Objects. CoRR (2023)
Stanley Lo, Martin Seifrid, Théophile Gaudin, Alán Aspuru-Guzik
Augmenting Polymer Datasets by Iterative Rearrangement. J. Chem. Inf. Model. 63 (14) (2023)
Mohsen Bagherimehrab, Kouhei Nakaji, Nathan Wiebe, Alán Aspuru-Guzik
Fast quantum algorithm for differential equations. CoRR (2023)
Po-Yu Kao, Ya-Chu Yang, Wei-Yin Chiang, Jen-Yueh Hsiao, Yudong Cao, Alex Aliper, Feng Ren, Alán Aspuru-Guzik, Alex Zhavoronkov, Min-Hsiu Hsieh, Yen-Chu Lin
Exploring the Advantages of Quantum Generative Adversarial Networks in Generative Chemistry. J. Chem. Inf. Model. 63 (11) (2023)
Marta Skreta, Naruki Yoshikawa, Sebastian Arellano-Rubach, Zhi Ji, Lasse Bjørn Kristensen, Kourosh Darvish, Alán Aspuru-Guzik, Florian Shkurti, Animesh Garg
Errors are Useful Prompts: Instruction Guided Task Programming with Verifier-Assisted Iterative Prompting. CoRR (2023)
Austin Cheng, Alston Lo, Santiago Miret, Brooks Pate, Alán Aspuru-Guzik
Reflection-Equivariant Diffusion for 3D Structure Determination from Isotopologue Rotational Spectra in Natural Abundance. CoRR (2023)
Mario Krenn, Qianxiang Ai, Senja Barthel, Nessa Carson, Angelo Frei, Nathan C. Frey, Pascal Friederich, Théophile Gaudin, Alberto Alexander Gayle, Kevin Maik Jablonka, Rafael F. Lameiro, Dominik Lemm, Alston Lo, Seyed Mohamad Moosavi, José Manuel Nápoles-Duarte, AkshatKumar Nigam, Robert Pollice, Kohulan Rajan, Ulrich Schatzschneider, Philippe Schwaller, Marta Skreta, Berend Smit, Felix Strieth-Kalthoff, Chong Sun, Gary Tom, Guido Falk von Rudorff, Andrew Wang, Andrew D. White, Adamo Young, Rose Yu, Alán Aspuru-Guzik
SELFIES and the future of molecular string representations. CoRR (2022)
AkshatKumar Nigam, Robert Pollice, Gary Tom, Kjell Jorner, Luca A. Thiede, Anshul Kundaje, Alán Aspuru-Guzik
Tartarus: A Benchmarking Platform for Realistic And Practical Inverse Molecular Design. CoRR (2022)
Luca A. Thiede, Mario Krenn, AkshatKumar Nigam, Alán Aspuru-Guzik
Curiosity in exploring chemical spaces: intrinsic rewards for molecular reinforcement learning. Mach. Learn. Sci. Technol. 3 (3) (2022)
Austin Cheng, Andy Cai, Santiago Miret, Gustavo Malkomes, Mariano Phielipp, Alán Aspuru-Guzik
Group SELFIES: A Robust Fragment-Based Molecular String Representation. CoRR (2022)
Naruki Yoshikawa, Andrew Zou Li, Kourosh Darvish, Yuchi Zhao, Haoping Xu, Alán Aspuru-Guzik, Animesh Garg, Florian Shkurti
An Adaptive Robotics Framework for Chemistry Lab Automation. CoRR (2022)
Yang Cao, Cher Tian Ser, Marta Skreta, Kjell Jorner, Nathanael Kusanda, Alán Aspuru-Guzik
Reinforcement learning supercharges redox flow batteries. Nat. Mach. Intell. 4 (8) (2022)
Abhinav Anand, Jakob S. Kottmann, Alán Aspuru-Guzik
Quantum compression with classically simulatable circuits. CoRR (2022)
Zhenpeng Yao, Yanwei Lum, Andrew Johnston, Luis Martin Mejia-Mendoza, Xin Zhou, Yonggang Wen, Alán Aspuru-Guzik, Edward H. Sargent, Zhi Wei Seh
Machine Learning for a Sustainable Energy Future. CoRR (2022)
Daniel Flam-Shepherd, Tony C. Wu, Xuemei Gu, Alba Cervera-Lierta, Mario Krenn, Alán Aspuru-Guzik
Learning interpretable representations of entanglement in quantum optics experiments using deep generative models. Nat. Mach. Intell. 4 (6) (2022)
Alba Cervera-Lierta, Mario Krenn, Alán Aspuru-Guzik
Design of quantum optical experiments with logic artificial intelligence. Quantum 6 (2022)
Riley J. Hickman, Matteo Aldeghi, Florian Häse, Alán Aspuru-Guzik
Bayesian optimization with known experimental and design constraints for chemistry applications. CoRR (2022)
Daniel Flam-Shepherd, Alexander Zhigalin, Alán Aspuru-Guzik
Scalable Fragment-Based 3D Molecular Design with Reinforcement Learning. CoRR (2022)
Gary Tom, Riley J. Hickman, Aniket Zinzuwadia, Afshan Mohajeri, Benjamín Sánchez-Lengeling, Alán Aspuru-Guzik
Calibration and generalizability of probabilistic models on low-data chemical datasets with DIONYSUS. CoRR (2022)
Mario Krenn, Robert Pollice, Si Yue Guo, Matteo Aldeghi, Alba Cervera-Lierta, Pascal Friederich, Gabriel dos Passos Gomes, Florian Häse, Adrian Jinich, AkshatKumar Nigam, Zhenpeng Yao, Alán Aspuru-Guzik
On scientific understanding with artificial intelligence. CoRR (2022)
Luca A. Thiede, Chong Sun, Alán Aspuru-Guzik
Waveflow: Enforcing boundary conditions in smooth normalizing flows with application to fermionic wave functions. CoRR (2022)
Mario Krenn, Qianxiang Ai, Senja Barthel, Nessa Carson, Angelo Frei, Nathan C. Frey, Pascal Friederich, Théophile Gaudin, Alberto Alexander Gayle, Kevin Maik Jablonka, Rafael F. Lameiro, Dominik Lemm, Alston Lo, Seyed Mohamad Moosavi, José Manuel Nápoles-Duarte, AkshatKumar Nigam, Robert Pollice, Kohulan Rajan, Ulrich Schatzschneider, Philippe Schwaller, Marta Skreta, Berend Smit, Felix Strieth-Kalthoff, Chong Sun, Gary Tom, Guido Falk von Rudorff, Andrew Wang, Andrew D. White, Adamo Young, Rose Yu, Alán Aspuru-Guzik
SELFIES and the future of molecular string representations. Patterns 3 (10) (2022)
Devon P. Holst, Pascal Friederich, Alán Aspuru-Guzik, Timothy P. Bender
Updated Calibrated Model for the Prediction of Molecular Frontier Orbital Energies and Its Application to Boron Subphthalocyanines. J. Chem. Inf. Model. 62 (4) (2022)
Feng Ren, Xiao Ding, Min Zheng, Mikhail Korzinkin, Xin Cai, Wei Zhu, Alexey Mantsyzov, Alex Aliper, Vladimir Aladinskiy, Zhongying Cao, Shanshan Kong, Xi Long, Bonnie Hei Man Liu, Yingtao Liu, Vladimir Naumov, Anastasia Shneyderman, Ivan V. Ozerov, Ju Wang, Frank W. Pun, Alán Aspuru-Guzik, Michael Levitt, Alex Zhavoronkov
AlphaFold Accelerates Artificial Intelligence Powered Drug Discovery: Efficient Discovery of a Novel Cyclin-dependent Kinase 20 (CDK20) Small Molecule Inhibitor. CoRR (2022)
Manuel S. Drehwald, Sagi Eppel, Jolina Li, Han Hao, Alán Aspuru-Guzik
One-shot recognition of any material anywhere using contrastive learning with physics-based rendering. CoRR (2022)
Cynthia Shen, Mario Krenn, Sagi Eppel, Alán Aspuru-Guzik
Deep molecular dreaming: inverse machine learning for de-novo molecular design and interpretability with surjective representations. Mach. Learn. Sci. Technol. 2 (3) (2021)
Cyrille Lavigne, Alán Aspuru-Guzik
funsies: A minimalist, distributed and dynamic workflow engine. J. Open Source Softw. 6 (66) (2021)
Sagi Eppel, Haoping Xu, Alán Aspuru-Guzik
Computer vision for liquid samples in hospitals and medical labs using hierarchical image segmentation and relations prediction. CoRR (2021)
Florian Häse, Matteo Aldeghi, Riley J. Hickman, Loïc M. Roch, Melodie Christensen, Elena Liles, Jason E. Hein, Alán Aspuru-Guzik
Olympus: a benchmarking framework for noisy optimization and experiment planning. Mach. Learn. Sci. Technol. 2 (3) (2021)
Abhinav Anand, Matthias Degroote, Alán Aspuru-Guzik
Natural evolutionary strategies for variational quantum computation. Mach. Learn. Sci. Technol. 2 (4) (2021)
AkshatKumar Nigam, Robert Pollice, Matthew F. D. Hurley, Riley J. Hickman, Matteo Aldeghi, Naruki Yoshikawa, Seyone Chithrananda, Vincent A. Voelz, Alán Aspuru-Guzik
Assigning Confidence to Molecular Property Prediction. CoRR (2021)
Alba Cervera-Lierta, Mario Krenn, Alán Aspuru-Guzik
Design of quantum optical experiments with logic artificial intelligence. CoRR (2021)
Matteo Aldeghi, Florian Häse, Riley J. Hickman, Isaac Tamblyn, Alán Aspuru-Guzik
Golem: An algorithm for robust experiment and process optimization. CoRR (2021)
Kishor Bharti, Alba Cervera-Lierta, Thi Ha Kyaw, Tobias Haug, Sumner Alperin-Lea, Abhinav Anand, Matthias Degroote, Hermanni Heimonen, Jakob S. Kottmann, Tim Menke, Wai-Keong Mok, Sukin Sim, Leong-Chuan Kwek, Alán Aspuru-Guzik
Noisy intermediate-scale quantum (NISQ) algorithms. CoRR (2021)
Daniel Flam-Shepherd, Tony C. Wu, Xuemei Gu, Alba Cervera-Lierta, Mario Krenn, Alán Aspuru-Guzik
Learning Interpretable Representations of Entanglement in Quantum Optics Experiments using Deep Generative Models. CoRR (2021)
Daniel Flam-Shepherd, Tony C. Wu, Alán Aspuru-Guzik
MPGVAE: improved generation of small organic molecules using message passing neural nets. Mach. Learn. Sci. Technol. 2 (4) (2021)
Haoping Xu, Yi Ru Wang, Sagi Eppel, Alán Aspuru-Guzik, Florian Shkurti, Animesh Garg
Seeing Glass: Joint Point-Cloud and Depth Completion for Transparent Objects. CoRL (2021)
Matthew Choi, Daniel Flam-Shepherd, Thi Ha Kyaw, Alán Aspuru-Guzik
Learning quantum dynamics with latent neural ODEs. CoRR (2021)
Riley J. Hickman, Florian Häse, Loïc M. Roch, Alán Aspuru-Guzik
Gemini: Dynamic Bias Correction for Autonomous Experimentation and Molecular Simulation. CoRR (2021)
Daniel Flam-Shepherd, Tony C. Wu, Pascal Friederich, Alán Aspuru-Guzik
Neural message passing on high order paths. Mach. Learn. Sci. Technol. 2 (4) (2021)
Pascal Friederich, Mario Krenn, Isaac Tamblyn, Alán Aspuru-Guzik
Scientific intuition inspired by machine learning-generated hypotheses. Mach. Learn. Sci. Technol. 2 (2) (2021)
Pascal Friederich, Salvador León, José Darío Perea, Loïc M. Roch, Alán Aspuru-Guzik
The influence of sorbitol doping on aggregation and electronic properties of PEDOT: PSS: a theoretical study. Mach. Learn. Sci. Technol. 2 (1) (2021)
AkshatKumar Nigam, Robert Pollice, Alán Aspuru-Guzik
JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design. CoRR (2021)
Daniel Flam-Shepherd, Kevin Zhu, Alán Aspuru-Guzik
Keeping it Simple: Language Models can learn Complex Molecular Distributions. CoRR (2021)
Sagi Eppel, Haoping Xu, Yi Ru Wang, Alán Aspuru-Guzik
Predicting 3D shapes, masks, and properties of materials, liquids, and objects inside transparent containers, using the TransProteus CGI dataset. CoRR (2021)
Zhenpeng Yao, Benjamín Sánchez-Lengeling, N. Scott Bobbitt, Benjamin J. Bucior, Sai Govind Hari Kumar, Sean P. Collins, Thomas Burns, Tom K. Woo, Omar K. Farha, Randall Q. Snurr, Alán Aspuru-Guzik
Inverse design of nanoporous crystalline reticular materials with deep generative models. Nat. Mach. Intell. 3 (1) (2021)
Haoping Xu, Yi Ru Wang, Sagi Eppel, Alán Aspuru-Guzik, Florian Shkurti, Animesh Garg
Seeing Glass: Joint Point Cloud and Depth Completion for Transparent Objects. CoRR (2021)
Ganesh Sivaraman, Nicholas E. Jackson, Benjamín Sánchez-Lengeling, Álvaro Vázquez-Mayagoitia, Alán Aspuru-Guzik, Venkatram Vishwanath, Juan J. de Pablo
A machine learning workflow for molecular analysis: application to melting points. Mach. Learn. Sci. Technol. 1 (2) (2020)
Luca A. Thiede, Mario Krenn, AkshatKumar Nigam, Alán Aspuru-Guzik
Curiosity in exploring chemical space: Intrinsic rewards for deep molecular reinforcement learning. CoRR (2020)
Daniel Flam-Shepherd, Tony C. Wu, Alán Aspuru-Guzik
Graph Deconvolutional Generation. CoRR (2020)
Abhinav Anand, Matthias Degroote, Alán Aspuru-Guzik
Natural Evolutionary Strategies for Variational Quantum Computation. CoRR (2020)
Ian D. Kivlichan, Craig Gidney, Dominic W. Berry, Nathan Wiebe, Jarrod R. McClean, Wei Sun, Zhang Jiang, Nicholas Rubin, Austin G. Fowler, Alán Aspuru-Guzik, Hartmut Neven, Ryan Babbush
Improved Fault-Tolerant Quantum Simulation of Condensed-Phase Correlated Electrons via Trotterization. Quantum 4 (2020)
AkshatKumar Nigam, Pascal Friederich, Mario Krenn, Alán Aspuru-Guzik
Augmenting Genetic Algorithms with Deep Neural Networks for Exploring the Chemical Space. ICLR (2020)
Tony C. Wu, Daniel Flam-Shepherd, Alán Aspuru-Guzik
Bayesian Variational Optimization for Combinatorial Spaces. CoRR (2020)
Daniel Flam-Shepherd, Tony C. Wu, Pascal Friederich, Alán Aspuru-Guzik
Neural Message Passing on High Order Paths. CoRR (2020)
Abhinav Anand, Jonathan Romero, Matthias Degroote, Alán Aspuru-Guzik
Experimental demonstration of a quantum generative adversarial network for continuous distributions. CoRR (2020)
Pascal Friederich, Mario Krenn, Isaac Tamblyn, Alán Aspuru-Guzik
Scientific intuition inspired by machine learning generated hypotheses. CoRR (2020)
Florian Häse, Loïc M. Roch, Alán Aspuru-Guzik
Gryffin: An algorithm for Bayesian optimization for categorical variables informed by physical intuition with applications to chemistry. CoRR (2020)
Florian Häse, Matteo Aldeghi, Riley J. Hickman, Loïc M. Roch, Melodie Christensen, Elena Liles, Jason E. Hein, Alán Aspuru-Guzik
Olympus: a benchmarking framework for noisy optimization and experiment planning. CoRR (2020)
Cynthia Shen, Mario Krenn, Sagi Eppel, Alán Aspuru-Guzik
Deep Molecular Dreaming: Inverse machine learning for de-novo molecular design and interpretability with surjective representations. CoRR (2020)
Mario Krenn, Florian Häse, AkshatKumar Nigam, Pascal Friederich, Alán Aspuru-Guzik
Self-referencing embedded strings (SELFIES): A 100% robust molecular string representation. Mach. Learn. Sci. Technol. 1 (4) (2020)
Benjamín Sánchez-Lengeling, Jennifer N. Wei, Brian K. Lee, Richard C. Gerkin, Alán Aspuru-Guzik, Alexander B. Wiltschko
Machine Learning for Scent: Learning Generalizable Perceptual Representations of Small Molecules. CoRR (2019)
César A. Rodríguez-Rosario, Thomas Frauenheim, Alán Aspuru-Guzik
Quantum Coherences as a Thermodynamic Potential. Open Syst. Inf. Dyn. 26 (4) (2019)
Lasse Bjørn Kristensen, Matthias Degroote, Peter Wittek, Alán Aspuru-Guzik, Nikolaj Thomas Zinner
An Artificial Spiking Quantum Neuron. CoRR (2019)
Sagi Eppel, Alán Aspuru-Guzik
Generator evaluator-selector net: a modular approach for panoptic segmentation. CoRR (2019)
AkshatKumar Nigam, Pascal Friederich, Mario Krenn, Alán Aspuru-Guzik
Augmenting Genetic Algorithms with Deep Neural Networks for Exploring the Chemical Space. CoRR (2019)
Mario Krenn, Florian Häse, AkshatKumar Nigam, Pascal Friederich, Alán Aspuru-Guzik
SELFIES: a robust representation of semantically constrained graphs with an example application in chemistry. CoRR (2019)
Evgeny Putin, Arip Asadulaev, Yan Ivanenkov, Vladimir Aladinskiy, Benjamín Sánchez-Lengeling, Alán Aspuru-Guzik, Alex Zhavoronkov
Reinforced Adversarial Neural Computer for de Novo Molecular Design. J. Chem. Inf. Model. 58 (6) (2018)
Adrian Jinich, Avi I. Flamholz, Haniu Ren, Sungjin Kim, Benjamín Sánchez-Lengeling, Charles A. R. Cotton, Elad Noor, Alán Aspuru-Guzik, Arren Bar-Even
Quantum chemistry reveals thermodynamic principles of redox biochemistry. PLoS Comput. Biol. 14 (10) (2018)
Florian Häse, Christoph Kreisbeck, Teresa Tamayo-Mendoza, Lars P. E. Yunker, Jason E. Hein, Alán Aspuru-Guzik
ChemOS: Orchestrating autonomous experimentation. Sci. Robotics 3 (19) (2018)
Yudong Cao, Jhonathan Romero, Alán Aspuru-Guzik
Potential of quantum computing for drug discovery. IBM J. Res. Dev. 62 (6) (2018)
Daniil Polykovskiy, Alexander Zhebrak, Benjamín Sánchez-Lengeling, Sergey Golovanov, Oktai Tatanov, Stanislav Belyaev, Rauf Kurbanov, Aleksey Artamonov, Vladimir Aladinskiy, Mark Veselov, Artur Kadurin, Sergey I. Nikolenko, Alán Aspuru-Guzik, Alex Zhavoronkov
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models. CoRR (2018)
Eric Anschütz, Jonathan Olson, Alán Aspuru-Guzik, Yudong Cao
Variational Quantum Factoring. QTOP@NetSys (2017)
E. Schuyler Fried, Nicolas P. D. Sawaya, Yudong Cao, Ian D. Kivlichan, Jhonathan Romero, Alán Aspuru-Guzik
qTorch: The Quantum Tensor Contraction Handler. CoRR (2017)
Sungjin Kim, Adrian Jinich, Alán Aspuru-Guzik
MultiDK: A Multiple Descriptor Multiple Kernel Approach for Molecular Discovery and Its Application to Organic Flow Battery Electrolytes. J. Chem. Inf. Model. 57 (4) (2017)
Sarah Mostame, Joonsuk Huh, Christoph Kreisbeck, Andrew J. Kerman, Takatoshi Fujita, Alexander Eisfeld, Alán Aspuru-Guzik
Emulation of complex open quantum systems using superconducting qubits. Quantum Inf. Process. 16 (2) (2017)
José Miguel Hernández-Lobato, James Requeima, Edward O. Pyzer-Knapp, Alán Aspuru-Guzik
Parallel and Distributed Thompson Sampling for Large-scale Accelerated Exploration of Chemical Space. ICML (2017)
Gabriel Lima Guimaraes, Benjamín Sánchez-Lengeling, Pedro Luis Cunha Farias, Alán Aspuru-Guzik
Objective-Reinforced Generative Adversarial Networks (ORGAN) for Sequence Generation Models. CoRR (2017)

Alán Aspuru-Guzik.css-eqlu8i{font-size:small;padding-left:4px;}

Publication Activity (10 Years)

Top Topics

Top Venues

Alán Aspuru-Guzik