Alán Aspuru-Guzik

160 papers A* 14B 1Misc 1Journal 142Unranked 2

Year	Rank	Type	Title / Venue / Authors
2026	J	`jnl`	Coupled Cluster con MōLe: Molecular Orbital Learning for Neural Wavefunctions. CoRR Luca A. Thiede, Abdulrahman Aldossary, Andreas Burger, Jorge A. Campos Gonzalez Angulo, Ning Wang, Alexander Zook, Melisa Alkan, Kouhei Nakaji, Taylor Lee Patti, Jérôme Florian Gonthier, Mohammad Ghazi Vakili, Alán Aspuru-Guzik
2026	J	`jnl`	Discrete Feynman-Kac Correctors. CoRR Mohsin Hasan, Viktor Ohanesian, Artem Gazizov, Yoshua Bengio, Alán Aspuru-Guzik, Roberto Bondesan, Marta Skreta, Kirill Neklyudov
2026	J	`jnl`	El Agente Estructural: An Artificially Intelligent Molecular Editor. CoRR Changhyeok Choi, Yunheng Zou, Marcel Müller, Han Hao, Yeonghun Kang, Juan B. Pérez-Sánchez, Ignacio Gustin, Hanyong Xu, Mohammad Ghazi Vakili, Chris Crebolder, Alán Aspuru-Guzik, Varinia Bernales
2026	J	`jnl`	El Agente Gráfico: Structured Execution Graphs for Scientific Agents. CoRR Jiaru Bai, Abdulrahman Aldossary, Thomas Swanick, Marcel Müller, Yeonghun Kang, Zijian Zhang, Jin Won Lee, Tsz Wai Ko, Mohammad Ghazi Vakili, Varinia Bernales, Alán Aspuru-Guzik
2026	J	`jnl`	El Agente Quntur: A research collaborator agent for quantum chemistry. CoRR Juan B. Pérez-Sánchez, Yunheng Zou, Jorge A. Campos Gonzalez Angulo, Marcel Müller, Ignacio Gustin, Andrew Wang, Han Hao, Tsz Wai Ko, Changhyeok Choi, Eric S. Isbrandt, Mohammad Ghazi Vakili, Hanyong Xu, Chris Crebolder, Varinia Bernales, Alán Aspuru-Guzik
2026	J	`jnl`	Global Plane Waves From Local Gaussians: Periodic Charge Densities in a Blink. CoRR Jonas Elsborg, Felix Ærtebjerg, Luca A. Thiede, Alán Aspuru-Guzik, Tejs Vegge, Arghya Bhowmik
2026	J	`jnl`	MATTERIX: toward a digital twin for robotics-assisted chemistry laboratory automation. CoRR Kourosh Darvish, Arjun Sohal, Abhijoy Mandal, Hatem Fakhruldeen, Nikola Radulov, Zhengxue Zhou, Satheeshkumar Veeramani, Joshua Choi, Sijie Han, Brayden Zhang, Jeeyeoun Chae, Alex Wright, Yijie Wang, Hossein Darvish, Yuchi Zhao, Gary Tom, Han Hao, Miroslav Bogdanovic, Gabriella Pizzuto, Andrew I. Cooper, Alán Aspuru-Guzik, Florian Shkurti, Animesh Garg
2026	J	`jnl`	MATTERIX: toward a digital twin for robotics-assisted chemistry laboratory automation. Nat. Comput. Sci. Kourosh Darvish, Arjun Sohal, Abhijoy Mandal, Hatem Fakhruldeen, Nikola Radulov, Zhengxue Zhou, Satheeshkumar Veeramani, Joshua Choi, Sijie Han, Brayden Zhang, Jeeyeoun Chae, Alex Wright, Yijie Wang, Hossein Darvish, Yuchi Zhao, Gary Tom, Han Hao, Miroslav Bogdanovic, Gabriella Pizzuto, Andrew I. Cooper, Alán Aspuru-Guzik, Florian Shkurti, Animesh Garg
2026	J	`jnl`	TreeWriter: AI-Assisted Hierarchical Planning and Writing for Long-Form Documents. CoRR Zijian Zhang, Fangshi Du, Xingjian Liu, Pan Chen, Oliver Huang, Runlong Ye, Michael Liut, Alán Aspuru-Guzik
2025	J	`jnl`	AnyPlace: Learning Generalized Object Placement for Robot Manipulation. CoRR Yuchi Zhao, Miroslav Bogdanovic, Chengyuan Luo, Steven Tohme, Kourosh Darvish, Alán Aspuru-Guzik, Florian Shkurti, Animesh Garg
2025	J	`jnl`	Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems. Found. Trends Mach. Learn. 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, Alex Strasser, Haiyang Yu, Yuqing Xie, Xiang Fu, 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 J. 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
2025	J	`jnl`	Automating quantum computing laboratory experiments with an agent-based AI framework. Patterns Shuxiang Cao, Zijian Zhang, Mohammed Alghadeer, Simone D. Fasciati, Michele Piscitelli, Mustafa Bakr, Peter Leek, Alán Aspuru-Guzik
2025	J	`jnl`	DEQuify your force field: More efficient simulations using deep equilibrium models. CoRR Andreas Burger, Luca A. Thiede, Alán Aspuru-Guzik, Nandita Vijaykumar
2025	J	`jnl`	EGMOF: Efficient Generation of Metal-Organic Frameworks Using a Hybrid Diffusion-Transformer Architecture. CoRR Seunghee Han, Yeonghun Kang, Taeun Bae, Varinia Bernales, Alán Aspuru-Guzik, Jihan Kim
2025	J	`jnl`	ELECTRA: A Symmetry-breaking Cartesian Network for Charge Density Prediction with Floating Orbitals. CoRR Jonas Elsborg, Luca A. Thiede, Alán Aspuru-Guzik, Tejs Vegge, Arghya Bhowmik
2025	A*	`conf`	Efficient Evolutionary Search Over Chemical Space with Large Language Models. ICLR Haorui Wang, Marta Skreta, Cher Tian Ser, Wenhao Gao, Lingkai Kong, Felix Strieth-Kalthoff, Chenru Duan, Yuchen Zhuang, Yue Yu, Yanqiao Zhu, Yuanqi Du, Alán Aspuru-Guzik, Kirill Neklyudov, Chao Zhang
2025	J	`jnl`	El Agente: An Autonomous Agent for Quantum Chemistry. CoRR Yunheng Zou, Austin H. Cheng, Abdulrahman Aldossary, Jiaru Bai, Shi Xuan Leong, Jorge A. Campos Gonzalez Angulo, Changhyeok Choi, Cher Tian Ser, Gary Tom, Andrew Wang, Zijian Zhang, Ilya Yakavets, Han Hao, Chris Crebolder, Varinia Bernales, Alán Aspuru-Guzik
2025	A*	`conf`	Feynman-Kac Correctors in Diffusion: Annealing, Guidance, and Product of Experts. ICML Marta Skreta, Tara Akhound-Sadegh, Viktor Ohanesian, Roberto Bondesan, Alán Aspuru-Guzik, Arnaud Doucet, Rob Brekelmans, Alexander Tong, Kirill Neklyudov
2025	J	`jnl`	Feynman-Kac Correctors in Diffusion: Annealing, Guidance, and Product of Experts. CoRR Marta Skreta, Tara Akhound-Sadegh, Viktor Ohanesian, Roberto Bondesan, Alán Aspuru-Guzik, Arnaud Doucet, Rob Brekelmans, Alexander Tong, Kirill Neklyudov
2025	J	`jnl`	Generative quantum combinatorial optimization by means of a novel conditional generative quantum eigensolver. CoRR Shunya Minami, Kouhei Nakaji, Yohichi Suzuki, Alán Aspuru-Guzik, Tadashi Kadowaki
2025	J	`jnl`	Informing Acquisition Functions via Foundation Models for Molecular Discovery. CoRR Qi Chen, Fabio T. Ramos, Alán Aspuru-Guzik, Florian Shkurti
2025	J	`jnl`	Learning with springs and sticks. CoRR Luis Mantilla Calderón, Alán Aspuru-Guzik
2025	J	`jnl`	One Set to Rule Them All: How to Obtain General Chemical Conditions via Bayesian Optimization over Curried Functions. CoRR Stefan P. Schmid, Ella M. Rajaonson, Cher Tian Ser, Mohammad Haddadnia, Shi Xuan Leong, Alán Aspuru-Guzik, Agustinus Kristiadi, Kjell Jorner, Felix Strieth-Kalthoff
2025	J	`jnl`	RAISE: A self-driving laboratory for interfacial property formulation discovery. CoRR Mohammad Nazeri, Sheldon Mei, Jeffrey Watchorn, Alex Zhang, Erin Ng, Tao Wen, Abhijoy Mandal, Kevin Golovin, Alán Aspuru-Guzik, Frank Gu
2025	J	`jnl`	RoboCulture: A Robotics Platform for Automated Biological Experimentation. CoRR Kevin Angers, Kourosh Darvish, Naruki Yoshikawa, Sargol Okhovatian, Dawn Bannerman, Ilya Yakavets, Florian Shkurti, Alán Aspuru-Guzik, Milica Radisic
2025	J	`jnl`	Scalable Autoregressive 3D Molecule Generation. CoRR Austin H. Cheng, Chong Sun, Alán Aspuru-Guzik
2025	J	`jnl`	Schema for In-Context Learning. CoRR Pan Chen, Shaohong Chen, Mark Wang, Shi Xuan Leong, Priscilla Fung, Varinia Bernales, Alán Aspuru-Guzik
2025	J	`jnl`	Shoot from the HIP: Hessian Interatomic Potentials without derivatives. CoRR Andreas Burger, Luca A. Thiede, Nikolaj Rønne, Varinia Bernales, Nandita Vijaykumar, Tejs Vegge, Arghya Bhowmik, Alán Aspuru-Guzik
2025	A*	`conf`	Stiefel Flow Matching for Moment-Constrained Structure Elucidation. ICLR Austin Henry Cheng, Alston Lo, Kin Long Kelvin Lee, Santiago Miret, Alán Aspuru-Guzik
2025	J	`jnl`	The Rise of Generative AI for Metal-Organic Framework Design and Synthesis. CoRR Chenru Duan, Aditya Nandy, Shyam Chand Pal, Xin Yang, Wenhao Gao, Yuanqi Du, Hendrik Kraß, Yeonghun Kang, Varinia Bernales, Zuyang Ye, Tristan Pyle, Ray Yang, Zeqi Gu, Philippe Schwaller, Shengqian Ma, Shijing Sun, Alán Aspuru-Guzik, Seyed Mohamad Moosavi, Robert Wexler, Zhiling Zheng
2025	B	`conf`	TreeReader: A Hierarchical Academic Paper Reader Powered by Language Models. VL/HCC Zijian Zhang, Pan Chen, Fangshi Du, Runlong Ye, Oliver Huang, Michael Liut, Alán Aspuru-Guzik
2025	J	`jnl`	TreeReader: A Hierarchical Academic Paper Reader Powered by Language Models. CoRR Zijian Zhang, Pan Chen, Fangshi Du, Runlong Ye, Oliver Huang, Michael Liut, Alán Aspuru-Guzik
2024	A*	`conf`	A Sober Look at LLMs for Material Discovery: Are They Actually Good for Bayesian Optimization Over Molecules? ICML Agustinus Kristiadi, Felix Strieth-Kalthoff, Marta Skreta, Pascal Poupart, Alán Aspuru-Guzik, Geoff Pleiss
2024	J	`jnl`	A Sober Look at LLMs for Material Discovery: Are They Actually Good for Bayesian Optimization Over Molecules? CoRR Agustinus Kristiadi, Felix Strieth-Kalthoff, Marta Skreta, Pascal Poupart, Alán Aspuru-Guzik, Geoff Pleiss
2024	J	`jnl`	A theory of understanding for artificial intelligence: composability, catalysts, and learning. CoRR Zijian Zhang, Sara Aronowitz, Alán Aspuru-Guzik
2024	J	`jnl`	Accelerating discovery in organic redox flow batteries. Nat. Comput. Sci. Yang Cao, Alán Aspuru-Guzik
2024	J	`jnl`	Agents for self-driving laboratories applied to quantum computing. CoRR Shuxiang Cao, Zijian Zhang, Mohammed Alghadeer, Simone D. Fasciati, Michele Piscitelli, Mustafa Bakr, Peter Leek, Alán Aspuru-Guzik
2024	J	`jnl`	Application-Driven Innovation in Machine Learning. CoRR David Rolnick, Alán Aspuru-Guzik, Sara Beery, Bistra Dilkina, Priya L. Donti, Marzyeh Ghassemi, Hannah Kerner, Claire Monteleoni, Esther Rolf, Milind Tambe, Adam White
2024	J	`jnl`	Chemically Motivated Simulation Problems are Efficiently Solvable by a Quantum Computer. CoRR Philipp Schleich, Lasse Bjørn Kristensen, Jorge A. Campos Gonzalez Angulo, Davide Avagliano, Mohsen Bagherimehrab, Abdulrahman Aldossary, Christoph Gorgulla, Joe Fitzsimons, Alán Aspuru-Guzik
2024	J	`jnl`	Closed-loop transfer enables artificial intelligence to yield chemical knowledge. Nat. Nicholas H. Angello, David Mark Friday, Changhyun Hwang, Seungjoo Yi, Austin H. Cheng, Tiara Torres-Flores, Edward R. Jira, Wesley Wang, Alán Aspuru-Guzik, Martin D. Burke, Charles M. Schroeder, Ying Diao, Nicholas E. Jackson
2024	A*	`conf`	Doob's Lagrangian: A Sample-Efficient Variational Approach to Transition Path Sampling. NeurIPS Yuanqi Du, Michael Plainer, Rob Brekelmans, Chenru Duan, Frank Noé, Carla P. Gomes, Alán Aspuru-Guzik, Kirill Neklyudov
2024	J	`jnl`	Doob's Lagrangian: A Sample-Efficient Variational Approach to Transition Path Sampling. CoRR Yuanqi Du, Michael Plainer, Rob Brekelmans, Chenru Duan, Frank Noé, Carla P. Gomes, Alán Aspuru-Guzik, Kirill Neklyudov
2024	J	`jnl`	Efficient Evolutionary Search Over Chemical Space with Large Language Models. CoRR 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
2024	J	`jnl`	How to do impactful research in artificial intelligence for chemistry and materials science. CoRR Austin H. Cheng, Cher Tian Ser, Marta Skreta, Andrés Guzmán-Cordero, Luca A. Thiede, Andreas Burger, Abdulrahman Aldossary, Shi Xuan Leong, Sergio Pablo-García, Felix Strieth-Kalthoff, Alán Aspuru-Guzik
2024	A*	`conf`	Infusing Synthetic Data with Real-World Patterns for Zero-Shot Material State Segmentation. NeurIPS Sagi Eppel, Jolina Li, Manuel S. Drehwald, Alán Aspuru-Guzik
2024	J	`jnl`	Learning Zero-Shot Material States Segmentation, by Implanting Natural Image Patterns in Synthetic Data. CoRR Sagi Eppel, Jolina Li, Manuel S. Drehwald, Alán Aspuru-Guzik
2024	J	`jnl`	ORGANA: A Robotic Assistant for Automated Chemistry Experimentation and Characterization. CoRR 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
2024	A*	`conf`	Position: Application-Driven Innovation in Machine Learning. ICML David Rolnick, Alán Aspuru-Guzik, Sara Beery, Bistra Dilkina, Priya L. Donti, Marzyeh Ghassemi, Hannah Kerner, Claire Monteleoni, Esther Rolf, Milind Tambe, Adam White
2024	J	`jnl`	Quantum Computing-Enhanced Algorithm Unveils Novel Inhibitors for KRAS. CoRR 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
2024	A*	`conf`	Quantum Deep Equilibrium Models. NeurIPS Philipp Schleich, Marta Skreta, Lasse Bjørn Kristensen, Rodrigo A. Vargas-Hernández, Alán Aspuru-Guzik
2024	J	`jnl`	Quantum Deep Equilibrium Models. CoRR Philipp Schleich, Marta Skreta, Lasse Bjørn Kristensen, Rodrigo A. Vargas-Hernández, Alán Aspuru-Guzik
2024	J	`jnl`	Range-separated density functional theory using multiresolution analysis and quantum computing. J. Comput. Chem. Nicolas Poirier, Jakob S. Kottmann, Alán Aspuru-Guzik, Luc Mongeau, Alireza Najafi-Yazdi
2024	J	`jnl`	Ranking over Regression for Bayesian Optimization and Molecule Selection. CoRR Gary Tom, Stanley Lo, Samantha Corapi, Alán Aspuru-Guzik, Benjamín Sánchez-Lengeling
2024	J	`jnl`	RePLan: Robotic Replanning with Perception and Language Models. CoRR Marta Skreta, Zihan Zhou, Jia Lin Yuan, Kourosh Darvish, Alán Aspuru-Guzik, Animesh Garg
2024	J	`jnl`	Stiefel Flow Matching for Moment-Constrained Structure Elucidation. CoRR Austin H. Cheng, Alston Lo, Kin Long Kelvin Lee, Santiago Miret, Alán Aspuru-Guzik
2024	J	`jnl`	Symmetry From Scratch: Group Equivariance as a Supervised Learning Task. CoRR Haozhe Huang, Leo Kaixuan Cheng, Kaiwen Chen, Alán Aspuru-Guzik
2024	J	`jnl`	Towards the prediction of drug solubility in binary solvent mixtures at various temperatures using machine learning. J. Cheminformatics Zeqing Bao, Gary Tom, Austin H. Cheng, Jeffrey Watchorn, Alán Aspuru-Guzik, Christine Allen
2023	J	`jnl`	Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems. CoRR 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 J. 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
2023	J	`jnl`	Atom-by-atom protein generation and beyond with language models. CoRR Daniel Flam-Shepherd, Kevin Zhu, Alán Aspuru-Guzik
2023	J	`jnl`	Augmenting Polymer Datasets by Iterative Rearrangement. J. Chem. Inf. Model. Stanley Lo, Martin Seifrid, Théophile Gaudin, Alán Aspuru-Guzik
2023	J	`jnl`	Errors are Useful Prompts: Instruction Guided Task Programming with Verifier-Assisted Iterative Prompting. CoRR Marta Skreta, Naruki Yoshikawa, Sebastian Arellano-Rubach, Zhi Ji, Lasse Bjørn Kristensen, Kourosh Darvish, Alán Aspuru-Guzik, Florian Shkurti, Animesh Garg
2023	J	`jnl`	Exploring the Advantages of Quantum Generative Adversarial Networks in Generative Chemistry. J. Chem. Inf. Model. 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
2023	J	`jnl`	Fast evaluation of the adsorption energy of organic molecules on metals via graph neural networks. Nat. Comput. Sci. Sergio Pablo-García, Santiago Morandi, Rodrigo A. Vargas-Hernández, Kjell Jorner, Zarko Ivkovic, Núria López, Alán Aspuru-Guzik
2023	J	`jnl`	Fast quantum algorithm for differential equations. CoRR Mohsen Bagherimehrab, Kouhei Nakaji, Nathan Wiebe, Alán Aspuru-Guzik
2023	A*	`conf`	GAUCHE: A Library for Gaussian Processes in Chemistry. NeurIPS 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
2023	J	`jnl`	Language models can generate molecules, materials, and protein binding sites directly in three dimensions as XYZ, CIF, and PDB files. CoRR Daniel Flam-Shepherd, Alán Aspuru-Guzik
2023	J	`jnl`	Large language models for chemistry robotics. Auton. Robots 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
2023	A*	`conf`	MVTrans: Multi-View Perception of Transparent Objects. ICRA Yi Ru Wang, Yuchi Zhao, Haoping Xu, Sagi Eppel, Alán Aspuru-Guzik, Florian Shkurti, Animesh Garg
2023	J	`jnl`	MVTrans: Multi-View Perception of Transparent Objects. CoRR Yi Ru Wang, Yuchi Zhao, Haoping Xu, Sagi Eppel, Alán Aspuru-Guzik, Florian Shkurti, Animesh Garg
2023	A*	`conf`	One-shot recognition of any material anywhere using contrastive learning with physics-based rendering. ICCV Manuel S. Drehwald, Sagi Eppel, Jolina Li, Han Hao, Alán Aspuru-Guzik
2023	J	`jnl`	Recent advances in the Self-Referencing Embedding Strings (SELFIES) library. CoRR Alston Lo, Robert Pollice, AkshatKumar Nigam, Andrew D. White, Mario Krenn, Alán Aspuru-Guzik
2023	J	`jnl`	Reflection-Equivariant Diffusion for 3D Structure Determination from Isotopologue Rotational Spectra in Natural Abundance. CoRR Austin H. Cheng, Alston Lo, Santiago Miret, Brooks Pate, Alán Aspuru-Guzik
2023	J	`jnl`	Sorting Out Quantum Monte Carlo. CoRR Jack Richter-Powell, Luca A. Thiede, Alán Aspuru-Guzik, David Duvenaud
2023	A*	`conf`	Tartarus: A Benchmarking Platform for Realistic And Practical Inverse Molecular Design. NeurIPS AkshatKumar Nigam, Robert Pollice, Gary Tom, Kjell Jorner, John Willes, Luca A. Thiede, Anshul Kundaje, Alán Aspuru-Guzik
2023	J	`jnl`	Towards equilibrium molecular conformation generation with GFlowNets. CoRR Alexandra Volokhova, Michal Koziarski, Alex Hernández-García, Cheng-Hao Liu, Santiago Miret, Pablo Lemos, Luca A. Thiede, Zichao Yan, Alán Aspuru-Guzik, Yoshua Bengio
2022	J	`jnl`	AlphaFold Accelerates Artificial Intelligence Powered Drug Discovery: Efficient Discovery of a Novel Cyclin-dependent Kinase 20 (CDK20) Small Molecule Inhibitor. CoRR 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
2022	J	`jnl`	An Adaptive Robotics Framework for Chemistry Lab Automation. CoRR Naruki Yoshikawa, Andrew Zou Li, Kourosh Darvish, Yuchi Zhao, Haoping Xu, Alán Aspuru-Guzik, Animesh Garg, Florian Shkurti
2022	J	`jnl`	Bayesian optimization with known experimental and design constraints for chemistry applications. CoRR Riley J. Hickman, Matteo Aldeghi, Florian Häse, Alán Aspuru-Guzik
2022	J	`jnl`	Calibration and generalizability of probabilistic models on low-data chemical datasets with DIONYSUS. CoRR Gary Tom, Riley J. Hickman, Aniket Zinzuwadia, Afshan Mohajeri, Benjamín Sánchez-Lengeling, Alán Aspuru-Guzik
2022	J	`jnl`	Curiosity in exploring chemical spaces: intrinsic rewards for molecular reinforcement learning. Mach. Learn. Sci. Technol. Luca A. Thiede, Mario Krenn, AkshatKumar Nigam, Alán Aspuru-Guzik
2022	J	`jnl`	Design of quantum optical experiments with logic artificial intelligence. Quantum Alba Cervera-Lierta, Mario Krenn, Alán Aspuru-Guzik
2022	J	`jnl`	Group SELFIES: A Robust Fragment-Based Molecular String Representation. CoRR Austin H. Cheng, Andy Cai, Santiago Miret, Gustavo Malkomes, Mariano Phielipp, Alán Aspuru-Guzik
2022	J	`jnl`	Learning interpretable representations of entanglement in quantum optics experiments using deep generative models. Nat. Mach. Intell. Daniel Flam-Shepherd, Tony C. Wu, Xuemei Gu, Alba Cervera-Lierta, Mario Krenn, Alán Aspuru-Guzik
2022	J	`jnl`	Machine Learning for a Sustainable Energy Future. CoRR Zhenpeng Yao, Yanwei Lum, Andrew Johnston, Luis Martin Mejia-Mendoza, Xin Zhou, Yonggang Wen, Alán Aspuru-Guzik, Edward H. Sargent, Zhi Wei Seh
2022	J	`jnl`	On scientific understanding with artificial intelligence. CoRR 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
2022	J	`jnl`	One-shot recognition of any material anywhere using contrastive learning with physics-based rendering. CoRR Manuel S. Drehwald, Sagi Eppel, Jolina Li, Han Hao, Alán Aspuru-Guzik
2022	J	`jnl`	Quantum compression with classically simulatable circuits. CoRR Abhinav Anand, Jakob S. Kottmann, Alán Aspuru-Guzik
2022	J	`jnl`	Reinforcement learning supercharges redox flow batteries. Nat. Mach. Intell. Yang Cao, Cher Tian Ser, Marta Skreta, Kjell Jorner, Nathanael Kusanda, Alán Aspuru-Guzik
2022	J	`jnl`	SELFIES and the future of molecular string representations. CoRR 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
2022	J	`jnl`	SELFIES and the future of molecular string representations. Patterns 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
2022	J	`jnl`	Scalable Fragment-Based 3D Molecular Design with Reinforcement Learning. CoRR Daniel Flam-Shepherd, Alexander Zhigalin, Alán Aspuru-Guzik
2022	J	`jnl`	Tartarus: A Benchmarking Platform for Realistic And Practical Inverse Molecular Design. CoRR AkshatKumar Nigam, Robert Pollice, Gary Tom, Kjell Jorner, Luca A. Thiede, Anshul Kundaje, Alán Aspuru-Guzik
2022	J	`jnl`	Updated Calibrated Model for the Prediction of Molecular Frontier Orbital Energies and Its Application to Boron Subphthalocyanines. J. Chem. Inf. Model. Devon P. Holst, Pascal Friederich, Alán Aspuru-Guzik, Timothy P. Bender
2022	J	`jnl`	Waveflow: Enforcing boundary conditions in smooth normalizing flows with application to fermionic wave functions. CoRR Luca A. Thiede, Chong Sun, Alán Aspuru-Guzik
2021	J	`jnl`	Assigning Confidence to Molecular Property Prediction. CoRR AkshatKumar Nigam, Robert Pollice, Matthew F. D. Hurley, Riley J. Hickman, Matteo Aldeghi, Naruki Yoshikawa, Seyone Chithrananda, Vincent A. Voelz, Alán Aspuru-Guzik
2021	J	`jnl`	Computer vision for liquid samples in hospitals and medical labs using hierarchical image segmentation and relations prediction. CoRR Sagi Eppel, Haoping Xu, Alán Aspuru-Guzik
2021	J	`jnl`	Deep molecular dreaming: inverse machine learning for de-novo molecular design and interpretability with surjective representations. Mach. Learn. Sci. Technol. Cynthia Shen, Mario Krenn, Sagi Eppel, Alán Aspuru-Guzik
2021	J	`jnl`	Design of quantum optical experiments with logic artificial intelligence. CoRR Alba Cervera-Lierta, Mario Krenn, Alán Aspuru-Guzik
2021	J	`jnl`	Gemini: Dynamic Bias Correction for Autonomous Experimentation and Molecular Simulation. CoRR Riley J. Hickman, Florian Häse, Loïc M. Roch, Alán Aspuru-Guzik
2021	J	`jnl`	Golem: An algorithm for robust experiment and process optimization. CoRR Matteo Aldeghi, Florian Häse, Riley J. Hickman, Isaac Tamblyn, Alán Aspuru-Guzik
2021	J	`jnl`	Inverse design of nanoporous crystalline reticular materials with deep generative models. Nat. Mach. Intell. 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
2021	J	`jnl`	JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design. CoRR AkshatKumar Nigam, Robert Pollice, Alán Aspuru-Guzik
2021	J	`jnl`	Keeping it Simple: Language Models can learn Complex Molecular Distributions. CoRR Daniel Flam-Shepherd, Kevin Zhu, Alán Aspuru-Guzik
2021	J	`jnl`	Learning Interpretable Representations of Entanglement in Quantum Optics Experiments using Deep Generative Models. CoRR Daniel Flam-Shepherd, Tony C. Wu, Xuemei Gu, Alba Cervera-Lierta, Mario Krenn, Alán Aspuru-Guzik
2021	J	`jnl`	Learning quantum dynamics with latent neural ODEs. CoRR Matthew Choi, Daniel Flam-Shepherd, Thi Ha Kyaw, Alán Aspuru-Guzik
2021	J	`jnl`	MPGVAE: improved generation of small organic molecules using message passing neural nets. Mach. Learn. Sci. Technol. Daniel Flam-Shepherd, Tony C. Wu, Alán Aspuru-Guzik
2021	J	`jnl`	Natural evolutionary strategies for variational quantum computation. Mach. Learn. Sci. Technol. Abhinav Anand, Matthias Degroote, Alán Aspuru-Guzik
2021	J	`jnl`	Neural message passing on high order paths. Mach. Learn. Sci. Technol. Daniel Flam-Shepherd, Tony C. Wu, Pascal Friederich, Alán Aspuru-Guzik
2021	J	`jnl`	Noisy intermediate-scale quantum (NISQ) algorithms. CoRR 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
2021	J	`jnl`	Olympus: a benchmarking framework for noisy optimization and experiment planning. Mach. Learn. Sci. Technol. Florian Häse, Matteo Aldeghi, Riley J. Hickman, Loïc M. Roch, Melodie Christensen, Elena Liles, Jason E. Hein, Alán Aspuru-Guzik
2021	J	`jnl`	Predicting 3D shapes, masks, and properties of materials, liquids, and objects inside transparent containers, using the TransProteus CGI dataset. CoRR Sagi Eppel, Haoping Xu, Yi Ru Wang, Alán Aspuru-Guzik
2021	J	`jnl`	Scientific intuition inspired by machine learning-generated hypotheses. Mach. Learn. Sci. Technol. Pascal Friederich, Mario Krenn, Isaac Tamblyn, Alán Aspuru-Guzik
2021	J	`jnl`	Seeing Glass: Joint Point Cloud and Depth Completion for Transparent Objects. CoRR Haoping Xu, Yi Ru Wang, Sagi Eppel, Alán Aspuru-Guzik, Florian Shkurti, Animesh Garg
2021	Misc	`conf`	Seeing Glass: Joint Point-Cloud and Depth Completion for Transparent Objects. CoRL Haoping Xu, Yi Ru Wang, Sagi Eppel, Alán Aspuru-Guzik, Florian Shkurti, Animesh Garg
2021	J	`jnl`	The influence of sorbitol doping on aggregation and electronic properties of PEDOT: PSS: a theoretical study. Mach. Learn. Sci. Technol. Pascal Friederich, Salvador León, José Darío Perea, Loïc M. Roch, Alán Aspuru-Guzik
2021	J	`jnl`	funsies: A minimalist, distributed and dynamic workflow engine. J. Open Source Softw. Cyrille Lavigne, Alán Aspuru-Guzik
2020	J	`jnl`	A machine learning workflow for molecular analysis: application to melting points. Mach. Learn. Sci. Technol. Ganesh Sivaraman, Nicholas E. Jackson, Benjamín Sánchez-Lengeling, Álvaro Vázquez-Mayagoitia, Alán Aspuru-Guzik, Venkatram Vishwanath, Juan J. de Pablo
2020	A*	`conf`	Augmenting Genetic Algorithms with Deep Neural Networks for Exploring the Chemical Space. ICLR AkshatKumar Nigam, Pascal Friederich, Mario Krenn, Alán Aspuru-Guzik
2020	J	`jnl`	Bayesian Variational Optimization for Combinatorial Spaces. CoRR Tony C. Wu, Daniel Flam-Shepherd, Alán Aspuru-Guzik
2020	J	`jnl`	Curiosity in exploring chemical space: Intrinsic rewards for deep molecular reinforcement learning. CoRR Luca A. Thiede, Mario Krenn, AkshatKumar Nigam, Alán Aspuru-Guzik
2020	J	`jnl`	Deep Molecular Dreaming: Inverse machine learning for de-novo molecular design and interpretability with surjective representations. CoRR Cynthia Shen, Mario Krenn, Sagi Eppel, Alán Aspuru-Guzik
2020	J	`jnl`	Experimental demonstration of a quantum generative adversarial network for continuous distributions. CoRR Abhinav Anand, Jonathan Romero, Matthias Degroote, Alán Aspuru-Guzik
2020	J	`jnl`	Graph Deconvolutional Generation. CoRR Daniel Flam-Shepherd, Tony C. Wu, Alán Aspuru-Guzik
2020	J	`jnl`	Gryffin: An algorithm for Bayesian optimization for categorical variables informed by physical intuition with applications to chemistry. CoRR Florian Häse, Loïc M. Roch, Alán Aspuru-Guzik
2020	J	`jnl`	Improved Fault-Tolerant Quantum Simulation of Condensed-Phase Correlated Electrons via Trotterization. Quantum Ian D. Kivlichan, Craig Gidney, Dominic W. Berry, Nathan Wiebe, Jarrod R. McClean, Wei Sun, Zhang Jiang, Nicholas C. Rubin, Austin G. Fowler, Alán Aspuru-Guzik, Hartmut Neven, Ryan Babbush
2020	J	`jnl`	Natural Evolutionary Strategies for Variational Quantum Computation. CoRR Abhinav Anand, Matthias Degroote, Alán Aspuru-Guzik
2020	J	`jnl`	Neural Message Passing on High Order Paths. CoRR Daniel Flam-Shepherd, Tony C. Wu, Pascal Friederich, Alán Aspuru-Guzik
2020	J	`jnl`	Olympus: a benchmarking framework for noisy optimization and experiment planning. CoRR Florian Häse, Matteo Aldeghi, Riley J. Hickman, Loïc M. Roch, Melodie Christensen, Elena Liles, Jason E. Hein, Alán Aspuru-Guzik
2020	J	`jnl`	Scientific intuition inspired by machine learning generated hypotheses. CoRR Pascal Friederich, Mario Krenn, Isaac Tamblyn, Alán Aspuru-Guzik
2020	J	`jnl`	Self-referencing embedded strings (SELFIES): A 100% robust molecular string representation. Mach. Learn. Sci. Technol. Mario Krenn, Florian Häse, AkshatKumar Nigam, Pascal Friederich, Alán Aspuru-Guzik
2019	J	`jnl`	An Artificial Spiking Quantum Neuron. CoRR Lasse Bjørn Kristensen, Matthias Degroote, Peter Wittek, Alán Aspuru-Guzik, Nikolaj Thomas Zinner
2019	J	`jnl`	Augmenting Genetic Algorithms with Deep Neural Networks for Exploring the Chemical Space. CoRR AkshatKumar Nigam, Pascal Friederich, Mario Krenn, Alán Aspuru-Guzik
2019	J	`jnl`	Generator evaluator-selector net: a modular approach for panoptic segmentation. CoRR Sagi Eppel, Alán Aspuru-Guzik
2019	J	`jnl`	Machine Learning for Scent: Learning Generalizable Perceptual Representations of Small Molecules. CoRR Benjamín Sánchez-Lengeling, Jennifer N. Wei, Brian K. Lee, Richard C. Gerkin, Alán Aspuru-Guzik, Alexander B. Wiltschko
2019	J	`jnl`	Quantum Coherences as a Thermodynamic Potential. Open Syst. Inf. Dyn. César A. Rodríguez-Rosario, Thomas Frauenheim, Alán Aspuru-Guzik
2019	J	`jnl`	SELFIES: a robust representation of semantically constrained graphs with an example application in chemistry. CoRR Mario Krenn, Florian Häse, AkshatKumar Nigam, Pascal Friederich, Alán Aspuru-Guzik
2018	J	`jnl`	ChemOS: Orchestrating autonomous experimentation. Sci. Robotics Florian Häse, Christoph Kreisbeck, Teresa Tamayo-Mendoza, Lars P. E. Yunker, Jason E. Hein, Alán Aspuru-Guzik
2018	J	`jnl`	Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models. CoRR 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
2018	J	`jnl`	Potential of quantum computing for drug discovery. IBM J. Res. Dev. Yudong Cao, Jhonathan Romero, Alán Aspuru-Guzik
2018	J	`jnl`	Quantum chemistry reveals thermodynamic principles of redox biochemistry. PLoS Comput. Biol. Adrian Jinich, Avi I. Flamholz, Haniu Ren, Sungjin Kim, Benjamín Sánchez-Lengeling, Charles A. R. Cotton, Elad Noor, Alán Aspuru-Guzik, Arren Bar-Even
2018	J	`jnl`	Reinforced Adversarial Neural Computer for de Novo Molecular Design. J. Chem. Inf. Model. Evgeny Putin, Arip Asadulaev, Yan Ivanenkov, Vladimir Aladinskiy, Benjamín Sánchez-Lengeling, Alán Aspuru-Guzik, Alex Zhavoronkov
2017	J	`jnl`	Emulation of complex open quantum systems using superconducting qubits. Quantum Inf. Process. Sarah Mostame, Joonsuk Huh, Christoph Kreisbeck, Andrew J. Kerman, Takatoshi Fujita, Alexander Eisfeld, Alán Aspuru-Guzik
2017	J	`jnl`	MultiDK: A Multiple Descriptor Multiple Kernel Approach for Molecular Discovery and Its Application to Organic Flow Battery Electrolytes. J. Chem. Inf. Model. Sungjin Kim, Adrian Jinich, Alán Aspuru-Guzik
2017	J	`jnl`	Objective-Reinforced Generative Adversarial Networks (ORGAN) for Sequence Generation Models. CoRR Gabriel Lima Guimaraes, Benjamín Sánchez-Lengeling, Pedro Luis Cunha Farias, Alán Aspuru-Guzik
2017	A*	`conf`	Parallel and Distributed Thompson Sampling for Large-scale Accelerated Exploration of Chemical Space. ICML José Miguel Hernández-Lobato, James Requeima, Edward O. Pyzer-Knapp, Alán Aspuru-Guzik
2017	J	`jnl`	Quantum Neuron: an elementary building block for machine learning on quantum computers. CoRR Yudong Cao, Gian Giacomo Guerreschi, Alán Aspuru-Guzik
2017	—	`conf`	Variational Quantum Factoring. QTOP@NetSys Eric R. Anschuetz, Jonathan Olson, Alán Aspuru-Guzik, Yudong Cao
2017	J	`jnl`	qTorch: The Quantum Tensor Contraction Handler. CoRR E. Schuyler Fried, Nicolas P. D. Sawaya, Yudong Cao, Ian D. Kivlichan, Jhonathan Romero, Alán Aspuru-Guzik
2016	J	`jnl`	Automatic chemical design using a data-driven continuous representation of molecules. CoRR Rafael Gómez-Bombarelli, David Duvenaud, José Miguel Hernández-Lobato, Jorge Aguilera-Iparraguirre, Timothy D. Hirzel, Ryan P. Adams, Alán Aspuru-Guzik
2016	J	`jnl`	qHiPSTER: The Quantum High Performance Software Testing Environment. CoRR Mikhail Smelyanskiy, Nicolas P. D. Sawaya, Alán Aspuru-Guzik
2015	—	`conf`	Convolutional Networks on Graphs for Learning Molecular Fingerprints. NIPS David Duvenaud, Dougal Maclaurin, Jorge Aguilera-Iparraguirre, Rafael Gómez-Bombarelli, Timothy Hirzel, Alán Aspuru-Guzik, Ryan P. Adams
2015	J	`jnl`	Convolutional Networks on Graphs for Learning Molecular Fingerprints. CoRR David Duvenaud, Dougal Maclaurin, Jorge Aguilera-Iparraguirre, Rafael Gómez-Bombarelli, Timothy Hirzel, Alán Aspuru-Guzik, Ryan P. Adams
2015	J	`jnl`	Faster than Classical Quantum Algorithm for dense Formulas of Exact Satisfiability and Occupation Problems. CoRR Salvatore Mandrà, Gian Giacomo Guerreschi, Alán Aspuru-Guzik
2014	J	`jnl`	Bayesian Network Structure Learning Using Quantum Annealing. CoRR Bryan O'Gorman, Alejandro Perdomo-Ortiz, Ryan Babbush, Alán Aspuru-Guzik, Vadim Smelyanskiy
2013	J	`jnl`	Computational complexity of time-dependent density functional theory. CoRR James D. Whitfield, Man-Hong Yung, David G. Tempel, Sergio Boixo, Alán Aspuru-Guzik
2012	J	`jnl`	Computational Complexity in Electronic Structure CoRR James D. Whitfield, Peter J. Love, Alán Aspuru-Guzik
2011	J	`jnl`	A study of heuristic guesses for adiabatic quantum computation. Quantum Inf. Process. Alejandro Perdomo-Ortiz, Salvador E. Venegas-Andraca, Alán Aspuru-Guzik
2010	J	`jnl`	Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units. Comput. Sci. Eng. Mark Watson, Roberto Olivares-Amaya, Richard G. Edgar, Alán Aspuru-Guzik
2005	J	`jnl`	A sparse algorithm for the evaluation of the local energy in quantum Monte Carlo. J. Comput. Chem. Alán Aspuru-Guzik, Romelia Salomón-Ferrer, Brian Austin, William A. Lester Jr.
2005	J	`jnl`	Zori 1.0: A parallel quantum Monte Carlo electronic structure package. J. Comput. Chem. Alán Aspuru-Guzik, Romelia Salomón-Ferrer, Brian Austin, Raul Perusquía-Flores, Mary A. Griffin, Ricardo A. Oliva, David Skinner, Dominik Domin, William A. Lester Jr.