publications
publications by categories in reversed chronological order. generated by jekyll-scholar.
2023
- Identifying limitations in screening high-throughput photocatalytic bimetallic nanoparticles with machine-learned hydrogen adsorptionsApplied Catalysis B: Environmental, Jan 2023
- The Open Catalyst 2022 (OC22) Dataset and Challenges for Oxide ElectrocatalystsACS Catalysis, Jan 2023
- AdsorbML: a leap in efficiency for adsorption energy calculations using generalizable machine learning potentialsnpj Computational Materials, Jan 2023
- Beyond independent error assumptions in large GNN atomistic modelsThe Journal of Chemical Physics, Jan 2023
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- WhereWulff: A Semiautonomous Workflow for Systematic Catalyst Surface Reactivity under Reaction ConditionsJournal of Chemical Information and Modeling, Jan 2023PMID: 37017312
- AmpTorch: A Python package for scalable fingerprint-based neural network training on multi-element systems with integrated uncertainty quantificationJournal of Open Source Software, Jan 2023
- Chemical Properties from Graph Neural Network-Predicted Electron DensitiesarXiv preprint arXiv:2309.04811, Jan 2023
- Applying Large Graph Neural Networks to Predict Transition Metal Complex Energies Using the tmQM_wB97MV Data SetJournal of Chemical Information and Modeling, Jan 2023PMID: 38049389
- Cluster-MLP: An Active Learning Genetic Algorithm Framework for Accelerated Discovery of Global Minimum Configurations of Pure and Alloyed NanoclustersJournal of Chemical Information and Modeling, Jan 2023
- From Molecules to Materials: Pre-training Large Generalizable Models for Atomic Property PredictionarXiv preprint arXiv:2310.16802, Jan 2023
- The Open DAC 2023 Dataset and Challenges for Sorbent Discovery in Direct Air CapturearXiv preprint arXiv:2311.00341, Jan 2023
- Fine-Tuned Language Models Generate Stable Inorganic Materials as TextAI for Accelerated Materials Design-NeurIPS 2023 Workshop, Jan 2023
- Generalization of Graph-Based Active Learning Relaxation Strategies Across MaterialsarXiv preprint arXiv:2311.01987, Jan 2023
2022
- Heterogeneous Catalysis in Grammar SchoolThe Journal of Physical Chemistry C, Jan 2022
- How Do Graph Networks Generalize to Large and Diverse Molecular Systems?arXiv preprint arXiv:2204.02782, Jan 2022
- FINETUNA: Fine-tuning Accelerated Molecular SimulationsMachine Learning: Science and Technology, Sep 2022
- Transfer learning using attentions across atomic systems with graph neural networks (TAAG)The Journal of Chemical Physics, Sep 2022
- Spherical Channels for Modeling Atomic InteractionsNeurIPS, Dec 2022
- Detailed Microkinetics for the Oxidation of Exhaust Gas Emissions through Automated Mechanism GenerationACS Catalysis, Dec 2022
- Screening of bimetallic electrocatalysts for water purification with machine learningThe Journal of Chemical Physics, Dec 2022
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- Catlas: an automated framework for catalyst discovery demonstrated for direct syngas conversionCatal. Sci. Technol., Jul 2022
- Add.Manuf./MLPredicting Oxidation Behavior of Multi-Principal Element Alloys by Machine Learning MethodsOxidation of Metals, Jul 2022
2021
- Open Catalyst 2020 (OC20) Dataset and Community ChallengesACS Catalysis, Apr 2021
- Efficient Discovery of Active, Selective, and Stable Catalysts for Electrochemical H_2O_2 Synthesis through Active Motif ScreeningACS Catalysis, Feb 2021
- Computational catalyst discovery: Active classification through myopic multiscale samplingThe Journal of Chemical Physics, Feb 2021
- Elimination of Multidrug-Resistant Bacteria by Transition Metal Dichalcogenides Encapsulated by Synthetic Single-Stranded DNAACS Applied Materials & Interfaces, Feb 2021PMID: 33570927
- Deep reinforcement learning for predicting kinetic pathways to surface reconstruction in a ternary alloyMachine Learning: Science and Technology, Feb 2021
- Rotation Invariant Graph Neural Networks using Spin ConvolutionsarXiv preprint arXiv:2106.09575, Feb 2021
2020
- Capturing Structural Transitions in Surfactant Adsorption Isotherms at Solid/Solution InterfacesLangmuir, Jan 2020PMID: 31891511
- Methods for comparing uncertainty quantifications for material property predictionsMachine Learning: Science and Technology, May 2020
- Parallelized Screening of Characterized and DFT-Modeled Bimetallic Colloidal Cocatalysts for Photocatalytic Hydrogen EvolutionACS Catalysis, Mar 2020
- EducationComputational Notebooks in Chemical Engineering CurriculaChemical Engineering Education, Jul 2020
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- Practical Deep-Learning Representation for Fast Heterogeneous Catalyst ScreeningThe Journal of Physical Chemistry Letters, Mar 2020
- Discovery of Acid-Stable Oxygen Evolution Catalysts: High-throughput Computational Screening of Equimolar Bimetallic OxidesACS Applied Materials & Interfaces, Aug 2020
- Enabling robust offline active learning for machine learning potentials using simple physics-based priorsMachine Learning: Science and Technology, Dec 2020
- Differentiable Optimization for the Prediction of Ground State Structures (DOGSS)Physical Review Letters, Dec 2020
- An Introduction to Electrocatalyst Design using Machine Learning for Renewable Energy StoragearXiv preprint arXiv:2010.09435, Dec 2020
2019
- Convolutional Neural Network of Atomic Surface Structures To Predict Binding Energies for High-Throughput Screening of CatalystsThe Journal of Physical Chemistry Letters, Jul 2019
- Towards Predicting Intermetallics Surface Properties with High-Throughput DFT and Convolutional Neural NetworksJournal of Chemical Information and Modeling, Jul 2019
- Optimization-Based Design of Active and Stable Nanostructured SurfacesThe Journal of Physical Chemistry C, Jul 2019
2018
- Active learning across intermetallics to guide discovery of electrocatalysts for CO2 reduction and H2 evolutionNature Catalysis, Sep 2018
- Copper Silver Thin Films with Metastable Miscibility for Oxygen Reduction Electrocatalysis in Alkaline ElectrolytesACS Applied Energy Materials, May 2018
- Theoretical Investigations of Transition Metal Surface Energies under Lattice Strain and CO EnvironmentThe Journal of Physical Chemistry C, May 2018
- Dynamic workflows for routine materials discovery in surface scienceJournal of Chemical Information and Modeling, May 2018
2017
- To address surface reaction network complexity using scaling relations machine learning and DFT calculationsNature Communications, Mar 2017
- Machine-Learning Methods Enable Exhaustive Searches for Active Bimetallic Facets and Reveal Active Site Motifs for CO2 ReductionACS Catalysis, Oct 2017
2016
- Persistently Auxetic Materials: Engineering the Poisson Ratio of 2D Self-Avoiding Membranes under Conditions of Non-Zero Anisotropic StrainACS Nano, Oct 2016
- Automated Discovery and Construction of Surface Phase Diagrams using Machine LearningThe Journal of Physical Chemistry Letters, Oct 2016
2015
- A Mathematical Formulation and Solution of the CoPhMoRe Inverse Problem for Helically Wrapping Polymer Corona Phases on Cylindrical SubstratesThe Journal of Physical Chemistry C, Oct 2015
- A 2D Equation-of-State Model for Corona Phase Molecular Recognition on Single-Walled Carbon Nanotube and Graphene SurfacesLangmuir, Oct 2015
2014
- Deterministic modelling of carbon nanotube near-infrared solar cellsEnergy Environ. Sci., Oct 2014
- Quantitative Theory of Adsorptive Separation for the Electronic Sorting of Single-Walled Carbon NanotubesACS Nano, Oct 2014
- Spatiotemporal Intracellular Nitric Oxide Signaling Captured using Internalized, Near Infrared Fluorescent Carbon Nanotube NanosensorsNano Letters, Oct 2014
- Low Dimensional Carbon Materials for Applications in Mass and Energy TransportChemistry of Materials, Jan 2014
2013
- A Quantitative and Predictive Model of Electromigration-Induced Breakdown of Metal NanowiresJournal of Physical Chemistry C, Jun 2013
- Charge Transfer at Junctions of a Single Layer of Graphene and a Metallic Single Walled Carbon NanotubeSmall, Jun 2013
- Stochastic Pore Blocking and Gating in PDMS-Glass Nanopores from Vapor-Liquid Phase TransitionsJournal of Physical Chemistry C, May 2013
- Diameter-dependent ion transport through the interior of isolated single-walled carbon nanotubesNature Communications, Apr 2013
- Molecular recognition using corona phase complexes made of synthetic polymers adsorbed on carbon nanotubesNature Nanotechnology, Dec 2013
2012
- Observation of Oscillatory Surface Reactions of Riboflavin, Trolox, and Singlet Oxygen Using Single Carbon Nanotube Fluorescence SpectroscopyACS Nano, Dec 2012
2011
- The chemical dynamics of nanosensors capable of single-molecule detectionThe Journal of Chemical Physics, Dec 2011
- Carbon Nanotubes as Molecular Conduits: Advances and Challenges for Transport through Isolated Sub-2 nm PoresJournal of Physical Chemistry Letters, Nov 2011
2010
2006
- Biomed. OpticsVisualization of biological texture using correlation coefficient imagesJournal of Biomedical Optics, Jan 2006