AA
Alán Aspuru-Guzik
quant-phphysics.chem-phcs.LGcs.AIphysics.comp-phcond-mat.mtrl-sciphysics.bio-phstat.MLQuantum Theorycond-mat.mes-hall
On Valency
published · living versionsW_z5qwyvew·v1 · currentpublished
El Agente Fármaco: A Scalable AI Scientist for Drug Discovery
with Marcel Müller, Mohammad Ghazi Vakili, Yoshihiro Ogura, Ella Ashoori +11
1 version
Preprints & journals
550 papers in the corpus · 2004–2026Discovery of Nanomolar CDK2 Inhibitors Using Boltz-210.26434/chemrxiv.15010755/v1 · Sven M. Papidocha, Yoshihiro Ogura, Jiahe Ren et al.2026 · 0 citationsChemRxiv
Joint Neural Posterior Estimation and Model Selection for Chemical Reaction Networks2610.18825v1 · J. Arturo Esquivel, Jorge A. Campos-Gonzalez-Angulo, Sergio Pablo-Garc'ia et al.2026 · 0 citationsarXiv
HIP: Hessian Interatomic Potentials without derivatives.42869980 · Burger, Andreas, Thiede, Luca, Rønne, Nikolaj et al.2026 · 0 citationsNature computational science. 2026
Grand Canonical Generators2610.00683v2 · Andreas Burger, Malte Franke, Luka Mucko et al.2026 · 0 citationsarXiv
Colour me shocked: Exact Molecular Hessians from local MLIPs in O(N) time using sparse differentiation!2609.24720v1 · Luca Thiede, Andreas Burger, Al'an Aspuru-Guzik2026 · 0 citationsarXiv
El Agente Potente: High-Throughput Agentic Atomistic Simulations2609.14840v1 · Tsz Wai Ko, Jiaru Bai, Thomas Swanick et al.2026 · 0 citationsarXiv
DIA: Denoising Intermediate Advantage for Diffusion Policy Optimization2609.12245v2 · Arjun Sohal, Yuchi Zhao, Miroslav Bogdanovic et al.2026 · 0 citationsarXiv
La Agente Óptima: Towards Agentic Self-Driving Laboratories2609.04564v1 · Marcel Muller, Jiaru Bai, Willi Gottstein et al.2026 · 0 citationsarXiv
AI-enhanced adaptive virtual screening of large libraries for ligand discovery.42680826 · Cecchini, Domiziana, Nigam, AkshatKumar, Tang, Ming et al.2026 · 1 citationNature biotechnology. 2026
MoSeS Enables Autonomous Chromatography Operation through Programmable Analytical Expertise10.26434/chemrxiv.15008042/v1 · Mohammad Haddadnia, Malcolm Sim, Han Hao et al.2026 · 0 citationsChemRxiv
GPU Offload in Rust: Portable, Safe, and Fast2608.13759v1 · Manuel S. Drehwald, Marcelo Dom'inguez, Kevin Sala et al.2026 · 0 citationsarXiv
How Molecular Generative Models Organize Molecular Identity2608.06956v1 · Raul Ortega-Ochoa, Tejs Vegge, Jens S. Bakander et al.2026 · 0 citationsarXiv
El agente cuántico: automating quantum simulations.42431214 · Gustin, Ignacio, Mantilla Calderón, Luis, Pérez-Sánchez, Juan B et al.2026 · 5 citationsReports on progress in physics. Physical Society (Great Britain). 2026;89(7)
From Global to Factor-Wise Expert Composition in Discrete Diffusion Models2607.11758v1 · Haozhe Huang, Yudong Xu, Abhijoy Mandal et al.2026 · 0 citationsarXiv
Mapping the crystallization landscape of rare earth MOFs: a high-throughput investigation of structure, kinetics, and selectivity.42368432 · Gaidimas, Madeleine A, Kim, Gyu-Hee, Ye, Zi-Ming et al.2026 · 0 citationsChemical science. 2026;17(31):14918-14930
Quantitative prediction of siRNA complexation by ionizable drugs enables their codelivery in nanoparticles.42284421 · Slaughter, Kai V, Dang, Mickael, Donders, Eric N et al.2026 · 0 citationsScience advances. 2026;12(24):eaed2731
QPILOTS: Efficient Test-Time Q-Steering for Flow Policies2606.14801v1 · Yifan Ruan, Chenyang Cao, Andreas Burger et al.2026 · 0 citationsarXiv
Lessons From Drug Discovery for Cryoprotective Agent Design: An AI-Oriented Perspective.42272450 · Wilczok, Dominika, Valdés-Hernández, Jesús, Bernales, Varinia et al.2026 · 1 citationAdvanced science (Weinheim, Baden-Wurttemberg, Germany). 2026;13(38):e75947
Dynamic Execution Horizon Prediction for Chunk-based Robot Policies2606.11408v2 · Yuchi Zhao, Miroslav Bogdanovic, Arjun Sohal et al.2026 · 0 citationsarXiv
De novo molecular generation with optical property preconditioning at the token level2606.08221v1 · Haozhe Huang, Manuel Gonzalez Lastre, Hyun Suk Park et al.2026 · 0 citationsarXiv
El Agente Seguro: An Agent for Chemical Safety10.26434/chemrxiv.15004378/v2 · Yeonghun Kang, Shi Xuan Leong, Hyun Suk Park et al.2026 · 0 citationsChemRxiv
Fast Organic Crystal Structure Prediction with Unit Cell Flow Matching2606.03199v1 · Alston Lo, Luka Mucko, Austin H. Cheng et al.2026 · 0 citationsarXiv
Derivative Informed Learning of Exchange-Correlation Functionals2606.04279v1 · Eike S. Eberhard, Luca A. Thiede, Abdul Aldossary et al.2026 · 0 citationsarXiv
Rapid Evaluation of Glassy Carbon Electrode Surface with Machine Vision10.26434/chemrxiv.15004057/v2 · Gun Deniz Akkoc, Naruki Yoshikawa, Carlota Bozal-Ginesta et al.2026 · 0 citationsChemRxiv
MōLe-{\Lambda}: Learning the Coupled-Cluster Response State for Energies, Gradients, and Properties2605.29622v1 · Andreas Burger, Luca Thiede, Abdulrahman Aldossary et al.2026 · 0 citationsarXiv
Photochemical post-functionalization of polystyrene enables accelerated chemical recycling.42211261 · Lo, Stanley, Lin, Angela, Ser, Cher Tian et al.2026 · 1 citationChemical science. 2026;17(26):13130-13138
Adsorption Hysteresis Under Control: Tuning Host-Guest Interactions via a Genetic Algorithm.42118069 · Prelesnik, Jesse L, Formalik, Filip, Corapi, Samantha et al.2026 · 2 citationsACS nano. 2026;20(20):14514-14527
Molecular Knowledge Representations in the Era of Artificial Intelligence10.26434/chemrxiv.15002830/v1 · Zijian Zhang, Jiaru Bai, Yuma Nakamura et al.2026 · 1 citationChemRxiv
Optimizing ground state preparation protocols with autoresearch2604.25610v2 · Luis Mantilla Calder'on, J'erome F. Gonthier, Ignacio Gustin et al.2026 · 0 citationsarXiv
QCalEval: Benchmarking Vision-Language Models for Quantum Calibration Plot Understanding2604.25884v1 · Shuxiang Cao, Zijian Zhang, Abhishek Agarwal et al.2026 · 1 citationarXiv
El Agente Forjador: Task-Driven Agent Generation for Quantum Simulation2604.14609v1 · Zijian Zhang, Aiwei Yin, Amaan Baweja et al.2026 · 2 citationsarXiv
AI-Enhanced Adaptive Virtual Screening Platform Enabling Exploration of 69 Billion Molecules Discovers Structurally Validated FSP1 Inhibitors.41929058 · Cecchini, Domiziana, Nigam, AkshatKumar, Tang, Ming et al.2026 · 24 citationsbioRxiv : the preprint server for biology. 2026
Auger Spectroscopy via Generative Quantum Eigensolver: A Quantum Approach to Molecular Excitations2603.12859v1 · Kimberlee Keithley, Shunsuke Yamamoto, Ryota Kenmoku et al.2026 · 0 citationsarXiv
Coupled Cluster con MōLe: Molecular Orbital Learning for Neural Wavefunctions2602.20232v1 · Luca Thiede, Abdulrahman Aldossary, Andreas Burger et al.2026 · 0 citationsarXiv
Quantum algorithms for ligand design in drug discovery.41731697 · Ghazi Vakili, Mohammad, Nascimento, Alessandro S, Aspuru-Guzik, Alán2026 · 0 citationsExpert opinion on drug discovery. 2026;21(3):245-247
El Agente Sólido: A New Age(nt) for Solid State Simulations2602.17886v1 · Sai Govind Hari Kumar, Yunheng Zou, Andrew Wang et al.2026 · 2 citationsarXiv
El Agente Gráfico: A Semantic Execution Runtime for Scientific Agents2602.17902v2 · Jiaru Bai, Abdulrahman Aldossary, Thomas Swanick et al.2026 · 4 citationsarXiv
Discovery of tunable and soluble organic emitters for solid-state lasers with a self-driving laboratory.41708606 · Park, Hyun Suk, Mazaheri, Mahdi, Choi, Changhyeok et al.2026 · 1 citationNature communications. 2026;17(1)
El Agente Estructural: An Artificially Intelligent Molecular Editor2602.04849v2 · Changhyeok Choi, Yunheng Zou, Marcel Muller et al.2026 · 3 citationsarXiv
El Agente Quntur: A research collaborator agent for quantum chemistry2602.04850v3 · Juan B. P'erez-S'anchez, Yunheng Zou, Jorge A. Campos-Gonzalez-Angulo et al.2026 · 2 citationsarXiv
Global Plane Waves From Local Gaussians: Periodic Charge Densities in a Blink2601.19966v2 · Jonas Elsborg, Felix \AErtebjerg, Luca Thiede et al.2026 · 0 citationsarXiv
Materealize: a multi-agent deliberation system for end-to-end material design and synthesis2601.15743v1 · Seongmin Kim, Jaehwan Choi, Kunik Jang et al.2026 · 4 citationsarXiv
TreeWriter: AI-Assisted Hierarchical Planning and Writing for Long-Form Documents2601.12740v1 · Zijian Zhang, Fangshi Du, Xingjian Liu et al.2026 · 0 citationsarXiv
Discrete Feynman-Kac Correctors2601.10403v1 · Mohsin Hasan, Viktor Ohanesian, Artem Gazizov et al.2026 · 0 citationsarXiv
Introduction: Quantum Computing.41531241 · Narang, Prineha, Kais, Sabre, Aspuru-Guzik, Alan et al.2026 · 1 citationChemical reviews. 2026;126(1):1-3
Bayesian Optimized Electrosynthesis of Azobenzenes in a Self- Optimizing Flow Set-up: from DoE-guidance to Gram-Scale Preparation10.26434/chemrxiv-2026-8rd5c · Alexander H. J. Lohmann, Taline Kerackian, Andreas Burger et al.2026 · 2 citationsChemRxiv
MATTERIX: toward a digital twin for robotics-assisted chemistry laboratory automation.41476268 · Darvish, Kourosh, Sohal, Arjun, Mandal, Abhijoy et al.2026 · 7 citationsNature computational science. 2025
Informing Acquisition Functions via Foundation Models for Molecular Discovery2512.13935v1 · Qi Chen, Fabio Ramos, Al'an Aspuru-Guzik et al.2025 · 0 citationsarXiv
Cracking chemistry with quantum simulations.41343628 · Schleich, Philipp, Aspuru-Guzik, Alán2025 · 2 citationsScience (New York, N.Y.). 2025;390(6777):1002-1003
Artificial intelligence for quantum computing.41330905 · Alexeev, Yuri, Farag, Marwa H, Patti, Taylor L et al.2025 · 48 citationsNature communications. 2025;16(1):10829
Career total: at least 1047 works. 550 are in this corpus.Showing the 50 most recent.
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