VF
Victor Fung
cond-mat.mtrl-scics.LGcs.AIMachine Learningacetaldehydeacid/base catalysisactive sitesAnti-Bacterial AgentsAu78(TBBT)40Boron
On Valency
published · living versionsW_cqr4u993·v1 · currentpublished
The convergent laboratory: when AI reasoning, autonomous experiments, high performance and quantum computing reshape chemistry
with Eliu Huerta, Xiaoyun Wang, Geetika Gupta, Edward H. Sargent +5
1 version
Preprints & journals
52 papers in the corpus · 2017–2026LATHE: LAnguage-driven Toolkit for Hypothesis-based crystal Editing2610.02671v1 · Qianyu Zheng, Shuyi Jia, Victor Fung2026 · 0 citationsarXiv
Improving Reliability of Machine Learning Interatomic Potentials with Physics-Informed Pretraining.42734551 · Zheng, Qianyu, Fung, Victor2026 · 0 citationsJournal of chemical information and modeling. 2026;66(17):10503-10516
The convergent laboratory: when AI reasoning, autonomous experiments, high performance and quantum computing reshape chemistry2609.05643v1 · Eliu Huerta, Xiaoyun Wang, Geetika Gupta et al.2026 · 0 citationsarXivon Valency
Symbolic Predicate-Guided Language Agents for Inverse Design of Perovskite Oxides2607.15535v1 · Dong Hyeon Mok, Seoin Back, Victor Fung et al.2026 · 0 citationsarXiv
Ligand-Controlled Phonon Dynamics in CsPbBr3 Nanocrystals Revealed by Machine-Learned Interatomic Potentials.42212078 · Cha, Seungjun, Wang, Chen, Fung, Victor et al.2026 · 0 citationsJACS Au. 2026;6(5):3039-3047
Determining Atomic Structure from Spectroscopy via an Active Learning Framework2602.20959v1 · Ian Slagle, Faisal Alamgir, Victor Fung2026 · 0 citationsarXiv
Improving Reliability of Machine Learned Interatomic Potentials With Physics-Informed Pretraining2602.19592v1 · Qianyu Zheng, Victor Fung2026 · 0 citationsarXiv
Structure-Activity Relationships for Ethanol Dehydrogenation to Acetaldehyde by Silica-Supported Zinc Oxide Catalysts.41127632 · Moskowitz, Benjamin M, Moon, Jisue, Li, Yuanyuan et al.2025 · 5 citationsACS catalysis. 2025;15(20):17225-17240
Scalable Foundation Interatomic Potentials via Message-Passing Pruning and Graph Partitioning2509.21694v1 · Lingyu Kong, Jaeheon Shim, Guoxiang Hu et al.2025 · 6 citationsarXiv
Facet: highly efficient E(3)-equivariant networks for interatomic potentials2509.08418v1 · Nicholas Miklaucic, Lai Wei, Rongzhi Dong et al.2025 · 0 citationsarXiv
A Comprehensive Assessment and Benchmark Study of Large Atomistic Foundation Models for Phonons2509.03401v1 · Md Zaibul Anam, Ogheneyoma Aghoghovbia, Mohammed Al-Fahdi et al.2025 · 7 citationsAdvanced Intelligent Discovery 2025, 0, e202500075
RoFt-Mol: Benchmarking Robust Fine-Tuning with Molecular Graph Foundation Models2509.00614v3 · Shikun Liu, Deyu Zou, Nima Shoghi et al.2025 · 0 citationsarXiv
Pushing the boundary of the stability and band gap Pareto front by going towards high-entropy perovskites.40260612 · Zhang, Zhendian, Fung, Victor, Hu, Guoxiang2025 · 8 citationsNanoscale. 2025;17(18):11376-11384
MatterTune: An Integrated, User-Friendly Platform for Fine-Tuning Atomistic Foundation Models to Accelerate Materials Simulation and Discovery2504.10655v1 · Lingyu Kong, Nima Shoghi, Guoxiang Hu et al.2025 · 9 citationsarXiv
B-Modified Pd Cathodes for the Efficient Detoxification of Halogenated Antibiotics: Enhancing C-F Bond Breakage beyond Hydrodefluorination.40065680 · Chen, Zefang, Du, Lin, Fung, Victor et al.2025 · 17 citationsEnvironmental science & technology. 2025;59(11):5808-5818
Machine Learning-Aided Inverse Design and Discovery of Novel Polymeric Materials for Membrane Separation.39680111 · Dangayach, Raghav, Jeong, Nohyeong, Demirel, Elif et al.2025 · 98 citationsEnvironmental science & technology. 2025;59(2):993-1012
Gapped and Rotated Grain Boundary Revealed in Ultra-Small Au Nanoparticles for Enhancing Electrochemical CO2 Reduction.39234799 · Wang, Wenying, Chen, Dong, Fung, Victor et al.2025 · 15 citationsAngewandte Chemie (International ed. in English). 2025;64(3):e202410109
Representation-space diffusion models for generating periodic materials2408.07213v1 · Anshuman Sinha, Shuyi Jia, Victor Fung2024 · 3 citationsarXiv
On the Quantification of Image Reconstruction Uncertainty without Training Data2311.09639v1 · Sirui Bi, Victor Fung, Jiaxin Zhang2023 · 6 citationsarXiv
GeSS: Benchmarking Geometric Deep Learning under Scientific Applications with Distribution Shifts2310.08677v2 · Deyu Zou, Shikun Liu, Siqi Miao et al.2023 · 2 citationsarXiv
Toward Quantum Chemical Free Energy Simulations of Platinum Nanoparticles on Titania Support.37647252 · Vuong, Van-Quan, Lee, Ka Hung, Savara, Aditya A et al.2023 · 4 citationsJournal of chemical theory and computation. 2023;19(18):6471-6483
Quinary, Senary, and Septenary High Entropy Alloy Nanoparticle Catalysts from Core@Shell Nanoparticles and the Significance of Intraparticle Heterogeneity.36255141 · Bueno, Sandra L A, Leonardi, Alberto, Kar, Nabojit et al.2022 · 100 citationsACS nano. 2022;16(11):18873-18885
Hydrogen Spillover and Its Relation to Hydrogenation: Observations on Structurally Defined Single-Atom Sites.35843894 · Hülsey, Max J, Fung, Victor, Hou, Xudong et al.2022 · 129 citationsAngewandte Chemie (International ed. in English). 2022;61(40):e202208237
Atomic structure generation from reconstructing structural fingerprints2207.13227v1 · Victor Fung, Shuyi Jia, Jiaxin Zhang et al.2022 · 10 citationsarXiv
Measuring and directing charge transfer in heterogenous catalysts.35668115 · Zachman, Michael J, Fung, Victor, Polo-Garzon, Felipe et al.2022 · 77 citationsNature communications. 2022;13(1):3253
High-Throughput Predictions of Metal–Organic Framework Electronic Properties: Theoretical Challenges, Graph Neural Networks, and Data Exploration10.26434/chemrxiv-2021-6cs91 · Andrew S. Rosen, Victor Fung, Patrick Huck et al.2021 · 191 citationsChemRxiv
Single-Atom High-Temperature Catalysis on a Rh1O5 Cluster for Production of Syngas from Methane.34590856 · Tang, Yu, Fung, Victor, Zhang, Xiaoyan et al.2021 · 69 citationsJournal of the American Chemical Society. 2021;143(40):16566-16579
Inverse design of two-dimensional materials with invertible neural networks2106.03013v1 · Victor Fung, Jiaxin Zhang, Guoxiang Hu et al.2021 · 69 citationsarXiv
Work Function Engineering of 2D Materials: The Role of Polar Edge Reconstructions.33651627 · Hu, Guoxiang, Fung, Victor, Huang, Jingsong et al.2021 · 62 citationsThe journal of physical chemistry letters. 2021;12(9):2320-2326
Nickel-Platinum Nanoparticles as Peroxidase Mimics with a Record High Catalytic Efficiency.33502185 · Xi, Zheng, Wei, Kecheng, Wang, Qingxiao et al.2021 · 254 citationsJournal of the American Chemical Society. 2021;143(7):2660-2664
Benchmarking Graph Neural Networks for Materials Chemistry10.26434/chemrxiv.13615421.v2 · Victor Fung, Jiaxin Zhang, Eric Juarez et al.2021 · 334 citationsChemRxiv
Machine learned features from density of states for accurate adsorption energy prediction.33398014 · Fung, Victor, Hu, Guoxiang, Ganesh, P et al.2021 · 258 citationsNature communications. 2021;12(1):88
Control of single-ligand chemistry on thiolated Au25 nanoclusters.33127904 · Cao, Yitao, Fung, Victor, Yao, Qiaofeng et al.2020 · 122 citationsNature communications. 2020;11(1):5498
Hydrogen in Nanocatalysis.32787333 · Fung, Victor, Hu, Guoxiang, Wu, Zili et al.2020 · 23 citationsThe journal of physical chemistry letters. 2020;11(17):7049-7057
Harnessing strong metal-support interactions via a reverse route.32546680 · Wu, Peiwen, Tan, Shuai, Moon, Jisue et al.2024 · 177 citationsNature communications. 2020;11(1):3042
Radical Chemistry and Reaction Mechanisms of Propane Oxidative Dehydrogenation over Hexagonal Boron Nitride Catalysts.32203632 · Zhang, Xuanyu, You, Rui, Wei, Zeyue et al.2020 · 134 citationsAngewandte Chemie (International ed. in English). 2020;59(21):8042-8046
Nature of Reactive Hydrogen for Ammonia Synthesis over a Ru/C12A7 Electride Catalyst.32248688 · Kammert, James, Moon, Jisue, Cheng, Yongqiang et al.2020 · 120 citationsJournal of the American Chemical Society. 2020;142(16):7655-7667
Electronic Band Contraction Induced Low Temperature Methane Activation on Metal Alloys10.26434/chemrxiv.11369061.v1 · Victor Fung, Guoxiang Hu, Bobby Sumpter2019 · 51 citationsChemRxiv
Real Time Monitoring of the Dynamic Intracluster Diffusion of Single Gold Atoms into Silver Nanoclusters.31609116 · Zheng, Kaiyuan, Fung, Victor, Yuan, Xun et al.2020 · 106 citationsJournal of the American Chemical Society. 2019;141(48):18977-18983
Methane Chemisorption on Oxide-Supported Pt Single Atom.31313443 · Fung, Victor, Hu, Guoxiang, Tao, Franklin Feng et al.2019 · 27 citationsChemphyschem : a European journal of chemical physics and physical chemistry. 2019;20(17):2217-2220
Elucidation of the Reaction Mechanism for High-Temperature Water Gas Shift over an Industrial-Type Copper-Chromium-Iron Oxide Catalyst.31021093 · Polo-Garzon, Felipe, Fung, Victor, Nguyen, Luan et al.2019 · 86 citationsJournal of the American Chemical Society. 2019;141(19):7990-7999
Insights into Interfaces, Stability, Electronic Properties, and Catalytic Activities of Atomically Precise Metal Nanoclusters from First Principles.30398051 · Tang, Qing, Hu, Guoxiang, Fung, Victor et al.2019 · 352 citationsAccounts of chemical research. 2018;51(11):2793-2802
New Bonding Model of Radical Adsorbate on Lattice Oxygen of Perovskites.30336033 · Fung, Victor, Wu, Zili, Jiang, De-En2018 · 73 citationsThe journal of physical chemistry letters. 2018;9(21):6321-6325
Golden single-atomic-site platinum electrocatalysts.30250176 · Duchesne, Paul N, Li, Z Y, Deming, Christopher P et al.2026 · 396 citationsNature materials. 2018;17(11):1033-1039
Low-temperature activation of methane on doped single atoms: descriptor and prediction.30152484 · Fung, Victor, Tao, Franklin Feng, Jiang, De-En2018 · 81 citationsPhysical chemistry chemical physics : PCCP. 2018;20(35):22909-22914
Synthesis of Water-Soluble [Au25(SR)18]- Using a Stoichiometric Amount of NaBH4.30124294 · Chen, Tiankai, Fung, Victor, Yao, Qiaofeng et al.2019 · 123 citationsJournal of the American Chemical Society. 2018;140(36):11370-11377
Revealing isoelectronic size conversion dynamics of metal nanoclusters by a noncrystallization approach.29773785 · Yao, Qiaofeng, Fung, Victor, Sun, Cheng et al.2018 · 118 citationsNature communications. 2018;9(1):1979
Single rhodium atoms anchored in micropores for efficient transformation of methane under mild conditions.29581429 · Tang, Yu, Li, Yuting, Fung, Victor et al.2018 · 312 citationsNature communications. 2018;9(1):1231
Precise control of alloying sites of bimetallic nanoclusters via surface motif exchange reaction.29146983 · Yao, Qiaofeng, Feng, Yan, Fung, Victor et al.2018 · 154 citationsNature communications. 2017;8(1):1555
Understanding seed-mediated growth of gold nanoclusters at molecular level.29030559 · Yao, Qiaofeng, Yuan, Xun, Fung, Victor et al.2018 · 311 citationsNature communications. 2017;8(1):927
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