Aspuru-Guzik, Alán
- Convolutional Networks on Graphs for Learning Molecular Fingerprints
2015/09/30 by David Duvenaud, Duvenaud, David, Dougal Maclaurin +11 · 77 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
- Quantum Neuron: an elementary building block for machine learning on quantum computers
2017/11/30 by Yudong Cao, Gian Giacomo Guerreschi, Cao, Yudong +4 · 1 voice · 13 citations
Computer Science · #Neural Networks and Reservoir Computing #Quantum Computing Algorithms and Architecture #Quantum Information and Cryptography #cs.NE #quant-ph
- qHiPSTER: The Quantum High Performance Software Testing Environment
2016/01/26 by Mikhail Smelyanskiy, Nicolas P. D. Sawaya, Smelyanskiy, Mikhail +4 · 1 voice · 18 citations
Computer Science · Physics and Astronomy · #Parallel Computing and Optimization Techniques #Quantum Computing Algorithms and Architecture #Quantum Information and Cryptography #cs.DC #quant-ph
- Strategies for quantum computing molecular energies using the unitary\n coupled cluster ansatz
2017/01/10 by Jonathan Romero, Romero, Jonathan, Ryan Babbush +9 · 43 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
- The generative quantum eigensolver (GQE) and its application for ground state search
2024/01/17 by Kouhei Nakaji, Nakaji, Kouhei, Lasse Bjørn Kristensen +32 · 2 voices · 22 citations
Computer Science · #Neural Networks and Reservoir Computing #Parallel Computing and Optimization Techniques #Quantum Computing Algorithms and Architecture #quant-ph
- Self-driving laboratory for accelerated discovery of thin-film materials
2019/06/12 by MacLeod, Benjamin P., Parlane, Fraser G. L., Morrissey, Thomas D. +17 · 28 citations
#Applied Physics (physics.app-ph) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci)
- Objective-Reinforced Generative Adversarial Networks (ORGAN) for Sequence Generation Models
2017/05/30 by Gabriel Lima Guimaraes, Benjamín Sánchez-Lengeling, Guimaraes, Gabriel Lima +6 · 42 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
- Finding low-energy conformations of lattice protein models by quantum\n annealing
2012/04/24 by Alejandro Perdomo‐Ortiz, Perdomo-Ortiz, Alejandro, Neil G. Dickson +8 · 16 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)
- Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems
2023/07/17 by Xuan Zhang, Zhang, Xuan, Limei Wang +123 · 1 voice · 33 citations
#cs.LG #physics.comp-ph
- ORGANA: A Robotic Assistant for Automated Chemistry Experimentation and Characterization
2024/01/13 by Kourosh Darvish, Marta Skreta, Darvish, Kourosh +21 · 36 citations
Engineering · #Innovative Microfluidic and Catalytic Techniques Innovation #Advanced Chemical Sensor Technologies
- Artificial intelligence for quantum computing
2024/11/14 by Yuri Alexeev, Alexeev, Yuri, Marwa Farag +56 · 2 voices · 2 citations
Computer Science · #Quantum Computing Algorithms and Architecture #Quantum-Dot Cellular Automata #Big Data and Digital Economy
- Parallel and Distributed Thompson Sampling for Large-scale Accelerated\n Exploration of Chemical Space
2017/06/06 by José Miguel Hernández-Lobato, Hernández-Lobato, José Miguel, James Requeima +5 · 20 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
- Generative Adversarial Networks for Crystal Structure Prediction
2020/04/03 by Sungwon Kim, Juhwan Noh, Kim, Sungwon +7 · 14 citations
Materials Science · #Machine Learning in Materials Science #X-ray Diffraction in Crystallography #Electronic and Structural Properties of Oxides
- Variational Quantum Factoring
2018/08/27 by Eric R. Anschuetz, Jonathan P. Olson, Anschuetz, Eric R. +5 · 10 citations
Computer Science · #FOS: Physical sciences #Quantum Computing Algorithms and Architecture #Quantum Information and Cryptography #Quantum Physics (quant-ph)
- A study of heuristic guesses for adiabatic quantum computation
2008/07/02 by Alejandro Perdomo, Perdomo, Alejandro, Salvador E. Venegas-Andraca +3 · 7 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)
- 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, Alán Aspuru‐Guzik, Flam-Shepherd, Daniel +1 · 15 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)
- Leffingwell Odor Dataset
2019/10/23 by Benjamín Sánchez-Lengeling, Jennifer N. Wei, Sanchez-Lengeling, Benjamin +9 · 8 citations
Agricultural and Biological Sciences · Engineering · Neuroscience · #Advanced Chemical Sensor Technologies #Chemical Physics (physics.chem-ph) #FOS: Computer and information sciences #FOS: Physical sciences #Insect Pheromone Research and Control #Machine Learning (cs.LG) #Machine Learning (stat.ML) #Olfactory and Sensory Function Studies
- El Agente: An autonomous agent for quantum chemistry
2025/05/05 by Yushi Zou, Yunheng Zou, Zou, Yunheng +33 · 2 voices · 23 citations
Materials Science · Computer Science · Engineering · #Machine Learning in Materials Science #Computational Drug Discovery Methods #Innovative Microfluidic and Catalytic Techniques Innovation
- Feynman-Kac Correctors in Diffusion: Annealing, Guidance, and Product of Experts
2025/03/04 by Marta Skreta, Tara Akhound-Sadegh, Skreta, Marta +15 · 31 citations
Physics and Astronomy · #FOS: Computer and information sciences #Machine Learning (cs.LG) #Opinion Dynamics and Social Influence
- Efficient Evolutionary Search Over Chemical Space with Large Language Models
2024/06/23 by Haorui Wang, Wang, Haorui, Marta Skreta +24 · 16 citations
Computer Science · Biochemistry, Genetics and Molecular Biology · #Evolutionary Algorithms and Applications #Metaheuristic Optimization Algorithms Research #DNA and Biological Computing
- Quantum Linear System Solvers: A Survey of Algorithms and Applications
2024/11/04 by Mauro E. S. Morales, Morales, Mauro E. S., Lirandë Pira +16 · 17 citations
Computer Science · #FOS: Physical sciences #Quantum Computing Algorithms and Architecture #Quantum Physics (quant-ph)
- Agents for self-driving laboratories applied to quantum computing
2024/12/10 by Shuxiang Cao, Cao, Shuxiang, Zijian Zhang +15 · 2 voices · 13 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
- Doob's Lagrangian: A Sample-Efficient Variational Approach to Transition Path Sampling
2024/10/10 by Yuanqi Du, Michael Plainer, Du, Yuanqi +13 · 1 voice · 14 citations
Decision Sciences · #Probabilistic and Robust Engineering Design
- 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 · 12 citations
Computer Science · Materials Science · Chemistry · #Computational Drug Discovery Methods #Machine Learning in Materials Science #Analytical Chemistry and Chromatography
- GAUCHE: A Library for Gaussian Processes in Chemistry
2022/12/06 by Ryan‐Rhys Griffiths, Griffiths, Ryan-Rhys, Leo Klarner +41 · 8 citations
Chemistry · Computer Science · Engineering · #Advanced Chemical Sensor Technologies #Chemical Physics (physics.chem-ph) #Computational Drug Discovery Methods #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Mass Spectrometry Techniques and Applications #Materials Science (cond-mat.mtrl-sci)
- Errors are Useful Prompts: Instruction Guided Task Programming with Verifier-Assisted Iterative Prompting
2023/03/24 by Marta Skreta, Naruki Yoshikawa, Skreta, Marta +15 · 7 citations
Computer Science · #FOS: Computer and information sciences #Multimodal Machine Learning Applications #Natural Language Processing Techniques #Robotics (cs.RO) #Topic Modeling
- Low-depth circuit ansatz for preparing correlated fermionic states on a quantum computer
2018/01/03 by Dallaire-Demers, Pierre-Luc, Romero, Jonathan, Veis, Libor +2 · 4 citations
#FOS: Physical sciences #Quantum Physics (quant-ph)
- RePLan: Robotic Replanning with Perception and Language Models
2024/01/08 by Marta Skreta, Zihan Zhou, Skreta, Marta +9 · 9 citations
Engineering · #FOS: Computer and information sciences #Robot Manipulation and Learning #Robotics (cs.RO)
- Fast quantum algorithm for differential equations
2023/06/20 by Bagherimehrab, Mohsen, Nakaji, Kouhei, Wiebe, Nathan +3 · 7 citations
#Computational Complexity (cs.CC) #Data Structures and Algorithms (cs.DS) #FOS: Computer and information sciences #FOS: Physical sciences #Quantum Physics (quant-ph)
- QVECTOR: an algorithm for device-tailored quantum error correction
2017/11/07 by Johnson, Peter D., Romero, Jonathan, Olson, Jonathan +2 · 3 citations
#FOS: Physical sciences #Quantum Physics (quant-ph)
- An Artificial Spiking Quantum Neuron
2019/07/14 by Kristensen, Lasse Bjørn, Degroote, Matthias, Wittek, Peter +2 · 3 citations
#Disordered Systems and Neural Networks (cond-mat.dis-nn) #FOS: Computer and information sciences #FOS: Physical sciences #Neural and Evolutionary Computing (cs.NE) #Quantum Physics (quant-ph)
- Polynomial unconstrained binary optimisation inspired by optical simulation
2021/06/24 by Dmitry A. Chermoshentsev, Aleksei Malyshev, Chermoshentsev, Dmitry A. +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
- Quantum Transformer: Accelerating model inference via quantum linear algebra
2024/02/26 by Naixu Guo, Guo, Naixu, Yu Zhan +7 · 6 citations
Engineering · Medicine · #Artificial Intelligence (cs.AI) #Computation and Language (cs.CL) #ECG Monitoring and Analysis #FOS: Computer and information sciences #FOS: Physical sciences #Optical Network Technologies #Quantum Physics (quant-ph) #Semiconductor Lasers and Optical Devices
- Towards equilibrium molecular conformation generation with GFlowNets
2023/10/20 by Alexandra Volokhova, Michał Koziarski, Volokhova, Alexandra +17 · 5 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
- Feasibility of accelerating homogeneous catalyst discovery with fault-tolerant quantum computers
2024/06/10 by Nicole Bellonzi, Bellonzi, Nicole, Alexander A. Kunitsa +35 · 8 citations
Computer Science · Materials Science · #Quantum Computing Algorithms and Architecture #Stochastic Gradient Optimization Techniques #Machine Learning in Materials Science
- Machine Learning for Quantum Dynamics: Deep Learning of Excitation\n Energy Transfer Properties
2017/07/19 by Florian Häse, Häse, Florian, Christoph Kreisbeck +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
- Quantum Computing-Enhanced Algorithm Unveils Novel Inhibitors for KRAS
2024/02/13 by Mohammad Ghazi Vakili, Christoph Gorgulla, Vakili, Mohammad Ghazi +41 · 5 citations
Biochemistry, Genetics and Molecular Biology · #Electron Spin Resonance Studies
- Chemistry Lab Automation via Constrained Task and Motion Planning
2022/12/19 by Naruki Yoshikawa, Andrew Zou Li, Yoshikawa, Naruki +14 · 3 citations
Engineering · #FOS: Computer and information sciences #Innovative Microfluidic and Catalytic Techniques Innovation #Modular Robots and Swarm Intelligence #Robot Manipulation and Learning #Robotics (cs.RO)
- Beyond Ternary OPV: High-Throughput Experimentation and Self-Driving Laboratories Optimize Multi-Component Systems
2019/09/08 by Langner, Stefan, Häse, Florian, Perea, José Darío +6 · 2 citations
#Applied Physics (physics.app-ph) #FOS: Physical sciences
- AnyPlace: Learning Generalized Object Placement for Robot Manipulation
2025/02/06 by Yuchi Zhao, Zhao, Yuchi, Miroslav Bogdanović +13 · 6 citations
Engineering · Computer Science · #Robot Manipulation and Learning #Multimodal Machine Learning Applications #Natural Language Processing Techniques
- Generative quantum combinatorial optimization by means of a novel conditional generative quantum eigensolver
2025/01/28 by Shunya Minami, Kouhei Nakaji, Minami, Shunya +7 · 6 citations
Computer Science · #Artificial Intelligence (cs.AI) #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Quantum Computing Algorithms and Architecture #Quantum Physics (quant-ph)
- Efficiency of energy funneling in the photosystem II supercomplex of higher plants
2015/02/08 by Kreisbeck, Christoph, Aspuru-Guzik, Alán · 1 citation
#Biological Physics (physics.bio-ph) #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Quantum Physics (quant-ph)
- Automated discovery of superconducting circuits and its application to 4-local coupler design
2019/12/06 by Menke, Tim, Häse, Florian, Gustavsson, Simon +3 · 1 citation
#FOS: Physical sciences #Quantum Physics (quant-ph)
- Stiefel Flow Matching for Moment-Constrained Structure Elucidation
2024/12/17 by Cheng, Austin, Lo, Alston, Lee, Kin Long Kelvin +2 · 4 citations
#Chemical Physics (physics.chem-ph) #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG)
- Bayesian Variational Optimization for Combinatorial Spaces
2020/11/03 by Tony Wu, Daniel Flam-Shepherd, Wu, Tony C. +3 · 1 citation
Computer Science · #Advanced Multi-Objective Optimization Algorithms #FOS: Computer and information sciences #FOS: Mathematics #Gaussian Processes and Bayesian Inference #Machine Learning (cs.LG) #Machine Learning (stat.ML) #Machine Learning and Algorithms #Optimization and Control (math.OC)
- 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, Nakaji, Kouhei, Jonathan Wurtz +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
- Differentiable quantum computational chemistry with PennyLane
2021/11/18 by Juan Miguel Arrazola, Arrazola, Juan Miguel, Soran Jahangiri +33 · 1 citation
Computer Science · Materials Science · #FOS: Physical sciences #Machine Learning in Materials Science #Quantum Computing Algorithms and Architecture #Quantum Information and Cryptography #Quantum Physics (quant-ph)
- 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
- 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
- Exploring the role of parameters in variational quantum algorithms
2022/09/28 by Anand, Abhinav, Alperin-Lea, Sumner, Choquette, Alexandre +1 · 1 citation
#FOS: Physical sciences #Quantum Physics (quant-ph)
- A tomographic interpretation of structure-property relations for materials discovery
2025/01/30 by Raul Ortega-Ochoa, Alán Aspuru‐Guzik, Ortega-Ochoa, Raul +6 · 1 voice · 2 citations
Engineering · Materials Science · #Hydrocarbon exploration and reservoir analysis #Mineral Processing and Grinding #X-ray Diffraction in Crystallography #cond-mat.mtrl-sci #physics.comp-ph
- Quantum Deep Equilibrium Models
2024/10/31 by Schleich, Philipp, Skreta, Marta, Kristensen, Lasse B. +2 · 2 citations
#FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Quantum Physics (quant-ph)
- Machine learning of measurement schemes for efficient quantum observable estimation
2023/05/03 by Zijian Zhang, Kouhei Nakaji, Zhang, Zi-Jian +5 · 1 citation
Computer Science · #FOS: Physical sciences #Quantum Computing Algorithms and Architecture #Quantum Information and Cryptography #Quantum Physics (quant-ph) #Stochastic Gradient Optimization Techniques
- Chemically Motivated Simulation Problems are Efficiently Solvable by a Quantum Computer
2024/01/17 by Philipp Schleich, Schleich, Philipp, Lasse Bjørn Kristensen +14 · 1 citation
Computer Science · Physics and Astronomy · #Chemical Physics (physics.chem-ph) #Computational Complexity (cs.CC) #FOS: Computer and information sciences #FOS: Physical sciences #Neural Networks and Reservoir Computing #Quantum Computing Algorithms and Architecture #Quantum Physics (quant-ph) #Spectroscopy and Quantum Chemical Studies
- RoboCulture: A Robotics Platform for Automated Biological Experimentation
2025/05/20 by Kevin Angers, Angers, Kevin, Kourosh Darvish +15 · 1 voice · 2 citations
Decision Sciences · Engineering · #FOS: Computer and information sciences #Innovative Microfluidic and Catalytic Techniques Innovation #Robotics (cs.RO) #Scientific Computing and Data Management
- Scalable Autoregressive 3D Molecule Generation
2025/05/20 by Austin H. Cheng, Cheng, Austin H., Chong Sun +4 · 1 voice · 1 citation
Biochemistry, Genetics and Molecular Biology · Engineering · #Advanced Fluorescence Microscopy Techniques #Innovative Microfluidic and Catalytic Techniques Innovation #Nanofabrication and Lithography Techniques #cs.LG #physics.chem-ph
- DEQuify your force field: More efficient simulations using deep equilibrium models
2025/09/10 by Andreas Burger, Luca Thiede, Burger, Andreas +4 · 2 citations
Materials Science · Physics and Astronomy · #Artificial Intelligence (cs.AI) #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning in Materials Science #Model Reduction and Neural Networks #Quantum many-body systems
- The Rise of Generative AI for Metal-Organic Framework Design and Synthesis
2025/08/15 by Duan, Chenru, Nandy, Aditya, Pal, Shyam Chand +17 · 4 citations
#Artificial Intelligence (cs.AI) #FOS: Computer and information sciences #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci)