Alán Aspuru‐Guzik

1. Simulated Quantum Computation of Molecular Energies
   2005/09/08 by Alán Aspuru‐Guzik, Anthony D. Dutoi, Peter J. Love +1 · 1 voice · 37 citations
   Computer Science · #Quantum Computing Algorithms and Architecture #Quantum Information and Cryptography #Quantum-Dot Cellular Automata
2. Convolutional Networks on Graphs for Learning Molecular Fingerprints
   2015/09/30 by David Duvenaud, Duvenaud, David, Dougal Maclaurin +11 · 40 citations
   Biochemistry, Genetics and Molecular Biology · Computer Science · Materials Science · #Computational Drug Discovery Methods #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning (stat.ML) #Machine Learning in Materials Science #Neural and Evolutionary Computing (cs.NE) #Protein Structure and Dynamics
3. Quantum Neuron: an elementary building block for machine learning on quantum computers
   2017/11/30 by Yudong Cao, Cao, Yudong, Gian Giacomo Guerreschi +4 · 1 voice · 8 citations
   Computer Science · #Neural Networks and Reservoir Computing #Quantum Computing Algorithms and Architecture #Quantum Information and Cryptography #cs.NE #quant-ph
4. qHiPSTER: The Quantum High Performance Software Testing Environment
   2016/01/26 by Mikhail Smelyanskiy, Nicolas P. D. Sawaya, Smelyanskiy, Mikhail +4 · 1 voice · 11 citations
   Computer Science · Physics and Astronomy · #Parallel Computing and Optimization Techniques #Quantum Computing Algorithms and Architecture #Quantum Information and Cryptography #cs.DC #quant-ph
5. Strategies for quantum computing molecular energies using the unitary\n coupled cluster ansatz
   2017/01/10 by Jonathan Romero, Ryan Babbush, Romero, Jonathan +9 · 33 citations
   Computer Science · Physics and Astronomy · #FOS: Physical sciences #Quantum Computing Algorithms and Architecture #Quantum Information and Cryptography #Quantum Physics (quant-ph) #Quantum and electron transport phenomena
6. Artificial intelligence for quantum computing
   2024/11/14 by Yuri Alexeev, Marwa Farag, Alexeev, Yuri +56 · 2 voices · 2 citations
   Computer Science · #Quantum Computing Algorithms and Architecture #Quantum-Dot Cellular Automata #Big Data and Digital Economy
7. Finding low-energy conformations of lattice protein models by quantum\n annealing
   2012/04/24 by Alejandro Perdomo‐Ortiz, Neil G. Dickson, Perdomo-Ortiz, Alejandro +8 · 10 citations
   Biochemistry, Genetics and Molecular Biology · Computer Science · #Advanced Malware Detection Techniques #Algorithms and Data Compression #FOS: Physical sciences #Protein Structure and Dynamics #Quantum Computing Algorithms and Architecture #Quantum Information and Cryptography #Quantum Physics (quant-ph)
8. Objective-Reinforced Generative Adversarial Networks (ORGAN) for Sequence Generation Models
   2017/05/30 by Gabriel Lima Guimaraes, Benjamín Sánchez-Lengeling, Guimaraes, Gabriel Lima +6 · 19 citations
   Computer Science · Materials Science · #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning (stat.ML) #Machine Learning in Materials Science #Natural Language Processing Techniques #Topic Modeling
9. ORGANA: A Robotic Assistant for Automated Chemistry Experimentation and Characterization
   2024/01/13 by Kourosh Darvish, Marta Skreta, Darvish, Kourosh +21 · 23 citations
   Engineering · #Innovative Microfluidic and Catalytic Techniques Innovation #Advanced Chemical Sensor Technologies
10. QSAR without borders
    2020/01/01 by Eugene Muratov, Jürgen Bajorath, Robert P. Sheridan +16 · 14 citations
    Biochemistry, Genetics and Molecular Biology · Computer Science · Materials Science · #Computational Drug Discovery Methods #Machine Learning in Bioinformatics #Machine Learning in Materials Science
11. Noisy intermediate-scale quantum algorithms
    2022/02/15 by Kishor Bharti, Alba Cervera-Lierta, Thi Ha Kyaw +11 · 12 citations
    Computer Science · Physics and Astronomy · #Quantum Computing Algorithms and Architecture #Quantum Information and Cryptography #Quantum many-body systems
12. Generative Adversarial Networks for Crystal Structure Prediction
    2020/04/03 by Sungwon Kim, Juhwan Noh, Kim, Sungwon +7 · 8 citations
    Materials Science · #Machine Learning in Materials Science #X-ray Diffraction in Crystallography #Electronic and Structural Properties of Oxides
13. Variational Quantum Factoring
    2018/08/27 by Eric R. Anschuetz, Jonathan P. Olson, Anschuetz, Eric R. +5 · 7 citations
    Computer Science · #FOS: Physical sciences #Quantum Computing Algorithms and Architecture #Quantum Information and Cryptography #Quantum Physics (quant-ph)
14. AlphaFold Accelerates Artificial Intelligence Powered Drug Discovery: Efficient Discovery of a Novel Cyclin-dependent Kinase 20 (CDK20) Small Molecule Inhibitor
    2022/01/21 by Feng Ren, Xiao Ding, Ren, Feng +44 · 1 voice
    Biochemistry, Genetics and Molecular Biology · Materials Science · Computer Science · #Genetics, Bioinformatics, and Biomedical Research #Machine Learning in Materials Science #Computational Drug Discovery Methods
15. El Agente: An autonomous agent for quantum chemistry
    2025/05/05 by Yunheng Zou, Yushi Zou, Zou, Yunheng +33 · 2 voices · 22 citations
    Materials Science · Computer Science · Engineering · #Machine Learning in Materials Science #Computational Drug Discovery Methods #Innovative Microfluidic and Catalytic Techniques Innovation
16. Resource efficient gadgets for compiling adiabatic quantum optimization problems
    2013/09/03 by Ryan Babbush, Bryan O'Gorman, Alán Aspuru‐Guzik · 6 citations
    Computer Science · Physics and Astronomy · #Quantum Computing Algorithms and Architecture #Quantum Information and Cryptography #Quantum many-body systems
17. Review of low-cost self-driving laboratories in chemistry and materials science: the “frugal twin” concept
    2024/01/01 by Stanley Lo, Sterling G. Baird, Joshua Schrier +10 · 1 voice · 12 citations
    Business, Management and Accounting · Computer Science · #Innovation and Socioeconomic Development #Open Source Software Innovations #Data Stream Mining Techniques
18. A study of heuristic guesses for adiabatic quantum computation
    2008/07/02 by Alejandro Perdomo, Salvador E. Venegas-Andraca, Perdomo, Alejandro +3 · 4 citations
    Computer Science · Physics and Astronomy · #FOS: Physical sciences #Quantum Computing Algorithms and Architecture #Quantum Information and Cryptography #Quantum Mechanics and Applications #Quantum Physics (quant-ph)
19. Language models can generate molecules, materials, and protein binding sites directly in three dimensions as XYZ, CIF, and PDB files
    2023/05/09 by Daniel Flam-Shepherd, Flam-Shepherd, Daniel, Alán Aspuru‐Guzik +1 · 9 citations
    Biochemistry, Genetics and Molecular Biology · Computer Science · Materials Science · #Computational Drug Discovery Methods #FOS: Biological sciences #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning in Materials Science #Protein Structure and Dynamics #Quantitative Methods (q-bio.QM)
20. Agents for self-driving laboratories applied to quantum computing
    2024/12/10 by Shuxiang Cao, Cao, Shuxiang, Zijian Zhang +15 · 2 voices · 11 citations
    Decision Sciences · Economics, Econometrics and Finance · Physics and Astronomy · #Complex Network Analysis Techniques #Complex Systems and Time Series Analysis #Scientific Computing and Data Management #cs.AI #quant-ph
21. Feynman-Kac Correctors in Diffusion: Annealing, Guidance, and Product of Experts
    2025/03/04 by Marta Skreta, Tara Akhound-Sadegh, Skreta, Marta +15 · 20 citations
    Physics and Astronomy · #FOS: Computer and information sciences #Machine Learning (cs.LG) #Opinion Dynamics and Social Influence
22. A Sober Look at LLMs for Material Discovery: Are They Actually Good for Bayesian Optimization Over Molecules?
    2024/02/07 by Agustinus Kristiadi, Felix Strieth‐Kalthoff, Kristiadi, Agustinus +9 · 10 citations
    Computer Science · Materials Science · Chemistry · #Computational Drug Discovery Methods #Machine Learning in Materials Science #Analytical Chemistry and Chromatography
23. Quantum Algorithm for Vibronic Dynamics: Case Study on Singlet Fission Solar Cell Design
    2024/11/20 by Danial Motlagh, Motlagh, Danial, Robert A. Lang +15 · 2 voices · 8 citations
    Engineering · Materials Science · #quant-ph
24. Efficient Evolutionary Search Over Chemical Space with Large Language Models
    2024/06/23 by Haorui Wang, Wang, Haorui, Marta Skreta +24 · 10 citations
    Computer Science · Biochemistry, Genetics and Molecular Biology · #Evolutionary Algorithms and Applications #Metaheuristic Optimization Algorithms Research #DNA and Biological Computing
25. Parallel and Distributed Thompson Sampling for Large-scale Accelerated\n Exploration of Chemical Space
    2017/06/06 by José Miguel Hernández-Lobato, James Requeima, Hernández-Lobato, José Miguel +5 · 5 citations
    Computer Science · Decision Sciences · Engineering · #Advanced Bandit Algorithms Research #Advanced Multi-Objective Optimization Algorithms #FOS: Computer and information sciences #Fault Detection and Control Systems #Machine Learning (stat.ML) #Machine Learning and Algorithms #Machine Learning and Data Classification
26. Errors are Useful Prompts: Instruction Guided Task Programming with Verifier-Assisted Iterative Prompting
    2023/03/24 by Marta Skreta, Naruki Yoshikawa, Skreta, Marta +15 · 5 citations
    Computer Science · #FOS: Computer and information sciences #Multimodal Machine Learning Applications #Natural Language Processing Techniques #Robotics (cs.RO) #Topic Modeling
27. Tartarus: A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
    2022/09/26 by AkshatKumar Nigam, Robert Pollice, Nigam, AkshatKumar +12 · 4 citations
    Computer Science · Engineering · Materials Science · #Computational Drug Discovery Methods #Computational Engineering #FOS: Computer and information sciences #Finance #Machine Learning in Materials Science #Process Optimization and Integration #and Science (cs.CE)
28. Polynomial unconstrained binary optimisation inspired by optical simulation
    2021/06/24 by Dmitry A. Chermoshentsev, Chermoshentsev, Dmitry A., Aleksei Malyshev +12 · 3 citations
    Chemistry · Computer Science · #Advanced Physical and Chemical Molecular Interactions #Chaotic Dynamics (nlin.CD) #FOS: Physical sciences #Quantum Computing Algorithms and Architecture #Quantum Information and Cryptography #Quantum Physics (quant-ph) #Quantum-Dot Cellular Automata
29. Machine Learning for Quantum Dynamics: Deep Learning of Excitation\n Energy Transfer Properties
    2017/07/19 by Florian Häse, Christoph Kreisbeck, Häse, Florian +3 · 2 citations
    Computer Science · Materials Science · Physics and Astronomy · #Chemical Physics (physics.chem-ph) #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (stat.ML) #Machine Learning in Materials Science #Neural Networks and Reservoir Computing #Spectroscopy and Quantum Chemical Studies
30. AnyPlace: Learning Generalized Object Placement for Robot Manipulation
    2025/02/06 by Yuchi Zhao, Miroslav Bogdanović, Zhao, Yuchi +13 · 6 citations
    Engineering · Computer Science · #Robot Manipulation and Learning #Multimodal Machine Learning Applications #Natural Language Processing Techniques
31. Rational design of layered oxide materials for sodium-ion batteries
    2020/11/06 by Chenglong Zhao, Qidi Wang, Zhenpeng Yao +14 · 2 citations
    Engineering · #Advancements in Battery Materials #Advanced Battery Materials and Technologies #Advanced Battery Technologies Research
32. Feasibility of accelerating homogeneous catalyst discovery with fault-tolerant quantum computers
    2024/06/10 by Nicole Bellonzi, Alexander A. Kunitsa, Bellonzi, Nicole +35 · 4 citations
    Computer Science · Materials Science · #Quantum Computing Algorithms and Architecture #Stochastic Gradient Optimization Techniques #Machine Learning in Materials Science
33. Beyond molecular structure: critically assessing machine learning for designing organic photovoltaic materials and devices
    2024/01/01 by Martin Seifrid, Stanley Lo, Dylan G. Choi +13 · 1 voice · 2 citations
    Computer Science · Engineering · Materials Science · #Computational Drug Discovery Methods #Machine Learning in Materials Science #Organic Electronics and Photovoltaics
34. Towards equilibrium molecular conformation generation with GFlowNets
    2023/10/20 by Alexandra Volokhova, Volokhova, Alexandra, Michał Koziarski +17 · 2 citations
    Biochemistry, Genetics and Molecular Biology · Computer Science · Materials Science · #Artificial Intelligence (cs.AI) #Computational Drug Discovery Methods #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning in Materials Science #Protein Structure and Dynamics
35. Ranking over Regression for Bayesian Optimization and Molecule Selection
    2024/10/11 by Gary Tom, Stanley Lo, Tom, Gary +7 · 1 voice · 2 citations
    Chemistry · Computer Science · Materials Science · #Artificial Intelligence (cs.AI) #Computational Drug Discovery Methods #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning (stat.ML)
36. Computer vision for liquid samples in hospitals and medical labs using hierarchical image segmentation and relations prediction
    2021/05/04 by Sagi Eppel, Haoping Xu, Eppel, Sagi +3 · 1 citation
    Computer Science · Engineering · Medicine · #Advanced Neural Network Applications #COVID-19 diagnosis using AI #Computer Vision and Pattern Recognition (cs.CV) #FOS: Computer and information sciences #Intravenous Infusion Technology and Safety
37. Quantum circuits as a game: A reinforcement learning agent for quantum compilation and its application to reconfigurable neutral atom arrays
    2025/06/05 by Kouhei Nakaji, Jonathan Wurtz, Nakaji, Kouhei +13 · 1 voice · 3 citations
    Computer Science · Physics and Astronomy · #FOS: Physical sciences #Quantum Computing Algorithms and Architecture #Quantum Information and Cryptography #Quantum Physics (quant-ph) #Quantum many-body systems #quant-ph
38. Scalable Fragment-Based 3D Molecular Design with Reinforcement Learning
    2022/02/01 by Daniel Flam-Shepherd, A. S. Zhigalin, Flam-Shepherd, Daniel +3 · 1 citation
    Computer Science · Materials Science · Biochemistry, Genetics and Molecular Biology · #Computational Drug Discovery Methods #Machine Learning in Materials Science #Chemical Synthesis and Analysis
39. Quantum Computing-Enhanced Algorithm Unveils Novel Inhibitors for KRAS
    2024/02/13 by Mohammad Ghazi Vakili, Christoph Gorgulla, Vakili, Mohammad Ghazi +41 · 2 citations
    Biochemistry, Genetics and Molecular Biology · #Electron Spin Resonance Studies
40. ELECTRA: A Cartesian Network for 3D Charge Density Prediction with Floating Orbitals
    2025/03/11 by Jonas Elsborg, Luca Thiede, Elsborg, Jonas +8 · 1 voice · 2 citations
    Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Machine Learning in Materials Science #Quantum many-body systems #cs.LG #physics.chem-ph #physics.comp-ph
41. Calibration and generalizability of probabilistic models on low-data chemical datasets with DIONYSUS
    2022/12/03 by Gary Tom, Tom, Gary, Riley J. Hickman +9 · 1 citation
    Chemistry · Computer Science · Materials Science · #Artificial Intelligence (cs.AI) #Computational Drug Discovery Methods #Computational Engineering #FOS: Computer and information sciences #Finance #Machine Learning in Materials Science #Mass Spectrometry Techniques and Applications #and Science (cs.CE)
42. Quantum-computing-enhanced algorithm unveils potential KRAS inhibitors
    2025/01/22 by Mohammad Ghazi Vakili, Christoph Gorgulla, Jamie Snider +22 · 1 voice · 2 citations
    Computer Science · #Computational Drug Discovery Methods
43. Commit: Mini article for dynamic reporting of incremental improvements to previous scholarly work
    2025/01/01 by Alán Aspuru‐Guzik, Jason E. Hein, Joshua Schrier · 1 voice · 1 citation
    Decision Sciences · #scientometrics and bibliometrics research
44. Atlas: a brain for self-driving laboratories
    2025/01/01 by Riley J. Hickman, Malcolm Sim, Sergio Pablo‐García +8 · 1 voice · 3 citations
    Neuroscience · #EEG and Brain-Computer Interfaces
45. RoboCulture: A Robotics Platform for Automated Biological Experimentation
    2025/05/20 by Kevin Angers, Angers, Kevin, Kourosh Darvish +15 · 1 voice · 1 citation
    Decision Sciences · Engineering · #FOS: Computer and information sciences #Innovative Microfluidic and Catalytic Techniques Innovation #Robotics (cs.RO) #Scientific Computing and Data Management
46. One-shot recognition of any material anywhere using contrastive learning with physics-based rendering
    2022/12/01 by Manuel S. Drehwald, Sagi Eppel, Drehwald, Manuel S. +6 · 1 citation
    Biochemistry, Genetics and Molecular Biology · Computer Science · Engineering · #Advanced Chemical Sensor Technologies #Computer Vision and Pattern Recognition (cs.CV) #FOS: Computer and information sciences #Identification and Quantification in Food #Image Retrieval and Classification Techniques
47. The rise of agents: Computational chemistry is ready for (R)evolution
    2025/07/30 by Alán Aspuru‐Guzik, Alán Aspuru-Guzik, Varinia Bernales · 1 voice · 2 citations
    Materials Science · Computer Science · Decision Sciences · #Machine Learning in Materials Science #Computational Drug Discovery Methods #Scientific Computing and Data Management
48. Stereochemistry-aware string-based molecular generation
    2024/12/12 by Gary Tom, Edwin Yu, Naruki Yoshikawa +2 · 1 voice · 1 citation
    Chemistry · Biochemistry, Genetics and Molecular Biology · #Various Chemistry Research Topics #Chemical Synthesis and Analysis #Analytical Chemistry and Chromatography
49. Stereochemistry-aware string-based molecular generation
    2025/10/14 by Gary Tom, Edwin Yu, Naruki Yoshikawa +2 · 1 voice · 1 citation
    Chemistry · Biochemistry, Genetics and Molecular Biology · #Various Chemistry Research Topics #Chemical Synthesis and Analysis #Supramolecular Chemistry and Complexes