Publications

Our research spans quantum mechanics, quantum dynamics, quantum computing, and machine learning. Browse our publications below or filter by year and research area.

QOBRA: A Quantum Operator-Based Autoencoder for De Novo Molecular Design
#442
2025

QOBRA: A Quantum Operator-Based Autoencoder for De Novo Molecular Design

bioRxiv 2025.07.15.665010

Yue Yu, Francesco Calcagno, Haote Li, et al.

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A Perspective on Quantum Computing Applications in Quantum Chemistry using 25--100 Logical Qubits
#441
2025

A Perspective on Quantum Computing Applications in Quantum Chemistry using 25--100 Logical Qubits

arXiv:2506.19337 [quant-ph]

Yuri Alexeev, Victor S. Batista, Nicholas Bauman, et al.

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A Model-Centric Review of Deep Learning for Protein Design
#440
2025

A Model-Centric Review of Deep Learning for Protein Design

arXiv:2502.19173 [cs.LG]

Gregory W. Kyro, Tianyin Qiu, Victor S. Batista

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Nitrate reduction to ammonia catalyzed by GaN/Si photoelectrodes with metal clusters
#439
2025

Nitrate reduction to ammonia catalyzed by GaN/Si photoelectrodes with metal clusters

Nat. Commun. 16, 3383

Wan Jae Dong, Jan Paul Menzel, Kejian Li, et al.

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Holographic Quantum Computing with Compact Quantum Computers
#438
2025

Holographic Quantum Computing with Compact Quantum Computers

US 2025/0078960

Ningyi Lyu, Victor S. Batista

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Synergistic Metal-Support Interactions in Au/GaN Catalysts for Photoelectrochemical Nitrate Reduction to Ammonia
#437
2025

Synergistic Metal-Support Interactions in Au/GaN Catalysts for Photoelectrochemical Nitrate Reduction to Ammonia

Small, 2412089

Wan Jae Dong, Jan Paul Menzel, Zhengwei Ye, et al.

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Control of Reversible Oxidative Addition/Reductive Elimination of Surface-Attached Catalysts by External Electric Fields
#436
2025

Control of Reversible Oxidative Addition/Reductive Elimination of Surface-Attached Catalysts by External Electric Fields

J. Phys. Chem. Lett., 16, 2881−2886

Zhuoran Long, H. Ray Kelly, Pablo E. Videla, et al.

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A Hybrid Transformer Architecture with a Quantized Self-Attention Mechanism Applied to Molecular Generation
#435
2025

A Hybrid Transformer Architecture with a Quantized Self-Attention Mechanism Applied to Molecular Generation

J. Chem. Theory Comput., 21, 5143−5154

Anthony M. Smaldone, Yu Shee, Gregory W. Kyro, et al.

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A Computational Framework for Simulations of Dissipative Non-Adiabatic Dynamics on Hybrid Oscillator-Qubit Quantum Devices
#434
2025

A Computational Framework for Simulations of Dissipative Non-Adiabatic Dynamics on Hybrid Oscillator-Qubit Quantum Devices

J. Chem. Theory Comput.

Nam P. Vu, Daniel Dong, Xiaohan Dan, et al.

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Computational Chemistry in the Global South: A Latin American Perspective
#433
2025

Computational Chemistry in the Global South: A Latin American Perspective

J. Chem. Inf. Model., 65, 1677−1678

Sergio Pantano, Luciana Capece, Laura Gagliardi, et al.

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Collective Intelligence of Specialized Language Models Guides Realization of de novo Chemical Synthesis
#432
2025

Collective Intelligence of Specialized Language Models Guides Realization of de novo Chemical Synthesis

ChemRxiv dc28b

Haote Li, Sumon Sarkar, Wenxin Lu, et al.

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EvolvedComplexity as a Total Synthesis Assessment Metric: Strychnine as a Case Study of Scoring Functions
#431
2025

EvolvedComplexity as a Total Synthesis Assessment Metric: Strychnine as a Case Study of Scoring Functions

ChemRxiv qr0hk

Abbigayle E. Cuomo, John-Paul Webster, H. Ray Kelly, et al.

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Solving Constrained Optimization Problems Using Hybrid Qubit-Qumode Quantum Devices
#430
2025

Solving Constrained Optimization Problems Using Hybrid Qubit-Qumode Quantum Devices

arXiv:2501.11735 [quant-ph]

Rishab Dutta, Brandon Allen, Nam P. Vu, et al.

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Photocatalytic Conversion of Methane to Ethane and Propane Using Cobalt-Cluster-Activated GaN Nanowires
#429
2025

Photocatalytic Conversion of Methane to Ethane and Propane Using Cobalt-Cluster-Activated GaN Nanowires

Angew. Chem. Int. Ed., e202500158

Zhengwei Ye, Zhuoran Long, Bingxing Zhang, et al.

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Digital and Tunable Genetically Encoded Tension Sensors Based on Engineered Coiled-Coils
#428
2025

Digital and Tunable Genetically Encoded Tension Sensors Based on Engineered Coiled-Coils

Angew. Chem. Int. Ed., e202407359

Shuhong Liu, Jinchan Liu, Alexander Foote, et al.

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The Impact of Electric Fields on Processes at Electrode Interfaces
#427
2025

The Impact of Electric Fields on Processes at Electrode Interfaces

Chem. Rev. 125, 3, 1604-1628

Zhuoran Long, Jinhui Meng, Lydia R. Weddle, et al.

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Characterizing conical intersections of nucleobases on quantum computers
#426
2025

Characterizing conical intersections of nucleobases on quantum computers

J. Chem. Theory Comput. 21, 3, 1213-1221

Yuchen Wang, Cameron Cianci, Irma Avdic, et al.

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Simulating Non-Markovian Quantum Dynamics on NISQ Computers Using the Hierarchical Equations of Motion
#425
2025

Simulating Non-Markovian Quantum Dynamics on NISQ Computers Using the Hierarchical Equations of Motion

J. Chem. Theory Comput. 21, 4, 1530-1546

Xiaohan Dan, Eitan Geva, Victor S. Batista

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T-ALPHA: A Hierarchical Transformer-Based Deep Neural Network for Protein-Ligand Binding Affinity Prediction With Uncertainty-Aware Self-Learning for Protein-Specific Alignment
#424
2025

T-ALPHA: A Hierarchical Transformer-Based Deep Neural Network for Protein-Ligand Binding Affinity Prediction With Uncertainty-Aware Self-Learning for Protein-Specific Alignment

J. Chem. Inf. Model., 65, 2395−2415

Gregory W. Kyro, Anthony M. Smaldone, Yu Shee, et al.

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Proposal for many-body quantum chaos detection
#423
2025

Proposal for many-body quantum chaos detection

Phys. Rev. Research 7, 013181

Adway Kumar Das, Cameron Cianci, Delmar G. A. Cabral, et al.

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