Zachary W. Ulissi

C. Lawrence Zitnick, Aini Palizhati, Kevin Tran, 2020, Proceedings of the International Conference on Electrocatalysis for Energy Applications and Sustainable Chemicals.

Practical Deep-Learning Representation for Fast Heterogeneous Catalyst Screening.

Zachary W. Ulissi, Geun Ho Gu, Juhwan Noh, 2020, The journal of physical chemistry letters.

The chemical dynamics of nanosensors capable of single-molecule detection.

Zachary W. Ulissi, Ardemis A. Boghossian, R. Braatz, 2011, The Journal of chemical physics.

Applicability of Birth–Death Markov Modeling for Single-Molecule Counting Using Single-Walled Carbon Nanotube Fluorescent Sensor Arrays

Zachary W. Ulissi, Ardemis A. Boghossian, R. Braatz, 2011 .

Machine-Learning Methods Enable Exhaustive Searches for Active Bimetallic Facets and Reveal Active Site Motifs for CO2 Reduction

Nathan S. Lewis, Christopher Hahn, Thomas F. Jaramillo, 2017 .

Toward a Design of Active Oxygen Evolution Catalysts: Insights from Automated Density Functional Theory Calculations and Machine Learning

Seoin Back, Kevin Tran, Zachary W. Ulissi, 2019, ACS Catalysis.

A Mathematical Formulation and Solution of the CoPhMoRe Inverse Problem for Helically Wrapping Polymer Corona Phases on Cylindrical Substrates

Zachary W. Ulissi, Michael S. Strano, Gili Bisker, 2015 .

Automated Discovery and Construction of Surface Phase Diagrams Using Machine Learning.

Zachary W. Ulissi, Jens K Nørskov, Zachary W Ulissi, 2016, The journal of physical chemistry letters.

Modelling and development of photoelectrochemical reactor for H2 production

Zachary W. Ulissi, Klaus Hellgardt, Geoff Kelsall, 2012 .

Effect of multiscale model uncertainty on identification of optimal catalyst properties

Zachary W. Ulissi, Vinay Prasad, Dionisios G. Vlachos, 2011 .

Molecular recognition using corona phase complexes made of synthetic polymers adsorbed on carbon nanotubes

Zachary W. Ulissi, Ardemis A. Boghossian, Michael S. Strano, 2013, 2014 40th Annual Northeast Bioengineering Conference (NEBEC).

Convolutional Neural Network of Atomic Surface structures to Predict Binding Energies For High-throughput Screening of Catalysts.

Seoin Back, Kevin Tran, Zachary W. Ulissi, 2019, The journal of physical chemistry letters.

Low Dimensional Carbon Materials for Applications in Mass and Energy Transport

Zachary W. Ulissi, Michael S. Strano, Qing Hua Wang, 2014 .

Replica-Exchange Molecular Dynamics on Hadoop 18 . 337 Final Report

Zachary W. Ulissi, 2011 .

Carbon Nanotubes as Molecular Conduits: Advances and Challenges for Transport through Isolated Sub-2 nm Pores

Zachary W. Ulissi, Michael S. Strano, M. Strano, 2011 .

Spatiotemporal Intracellular Nitric Oxide Signaling Captured Using Internalized, Near-Infrared Fluorescent Carbon Nanotube Nanosensors

Zachary W. Ulissi, Ardemis A. Boghossian, Nicole M. Iverson, 2014, Nano letters.

FINETUNA: Fine-tuning Accelerated Molecular Simulations

Zachary W. Ulissi, Joseph Musielewicz, Xiaoxiao Wang, 2022, ArXiv.

The Open Catalyst 2022 (OC22) Dataset and Challenges for Oxide Electrocatalysis

Zachary W. Ulissi, Brandon M. Wood, C. L. Zitnick, 2022, ArXiv.

Open Challenges in Developing Generalizable Large-Scale Machine-Learning Models for Catalyst Discovery

Zachary W. Ulissi, C. L. Zitnick, Abhishek Das, 2022, ACS Catalysis.

Spherical Channels for Modeling Atomic Interactions

Zachary W. Ulissi, C. L. Zitnick, Janice Lan, 2022, ArXiv.

Correction to “The Open Catalyst 2020 (OC20) Dataset and Community Challenges”

Zachary W. Ulissi, C. L. Zitnick, Anuroop Sriram, 2021, ACS Catalysis.

Predicting Intermetallic Surface Energies with High-Throughput DFT and Convolutional Neural Networks

Zachary W. Ulissi, Aini Palizhati, Kevin Tran, 2019 .

Low Dimensional Carbon Materials for Applications in Mass and Energy Transport

Zachary W. Ulissi, Qing Hua Wang, Sayalee G. Mahajan, 2014 .

Discovery of Acid-Stable Oxygen Evolution Catalysts: High-Throughput Computational Screening of Equimolar Bimetallic Oxides.

Zachary W. Ulissi, Kevin Tran, S. Back, 2020, ACS applied materials & interfaces.

Towards a Design of Active Oxygen Evolution Catalysts: Insights from Automated Density Functional Theory Calculations and Machine Learning

Zachary W. Ulissi, Kevin Tran, S. Back, 2019 .

FINETUNA: fine-tuning accelerated molecular simulations

Zachary W. Ulissi, Joseph Musielewicz, Xiaoxiao Wang, 2022, Mach. Learn. Sci. Technol..

Efficient Discovery of Active, Selective, and Stable Catalysts for Electrochemical H2O2 Synthesis through Active Motif Screening

Zachary W. Ulissi, S. Back, Jonggeol Na, 2020, ACS Catalysis.

Transfer learning using attentions across atomic systems with graph neural networks (TAAG).

Zachary W. Ulissi, C. L. Zitnick, Siddharth Goyal, 2022, The Journal of chemical physics.

Catlas: an automated framework for catalyst discovery demonstrated for direct syngas conversion

Zachary W. Ulissi, Brook Wander, Kirby Broderick, 2022, 2208.12717.

The Open Catalyst 2022 (OC22) Dataset and Challenges for Oxide Electrocatalysis

Zachary W. Ulissi, Brandon M. Wood, C. L. Zitnick, 2022, ArXiv.

Screening of bimetallic electrocatalysts for water purification with machine learning.

Zachary W. Ulissi, Kristin A. Persson, Anubhav Jain, 2022, The Journal of chemical physics.

Detailed Microkinetics for the Oxidation of Exhaust Gas Emissions through Automated Mechanism Generation

Zachary W. Ulissi, O. Deutschmann, F. Studt, 2022, ACS Catalysis.

Predicting Oxidation Behavior of Multi-Principal Element Alloys by Machine Learning Methods

Zachary W. Ulissi, B. Webler, M. D. de Boer, 2022, Oxidation of Metals.

The Open Catalyst 2020 (OC20) Dataset and Community Challenges

Weihua Hu, C. Lawrence Zitnick, Aini Palizhati, 2020, ACS Catalysis.

Identifying Limitations in Screening High-Throughput Photocatalytic Bimetallic Nanoparticles with Machine-Learned Hydrogen Adsorptions

Zachary W. Ulissi, J. Kitchin, S. Bernhard, 2022, Applied Catalysis B: Environmental.

The Open Catalyst 2022 (OC22) Dataset and Challenges for Oxide Electrocatalysis

Zachary W. Ulissi, Brandon M. Wood, C. L. Zitnick, 2022, ArXiv.

AdsorbML: Accelerating Adsorption Energy Calculations with Machine Learning

Zachary W. Ulissi, Brandon M. Wood, C. L. Zitnick, 2022, ArXiv.

Modeling and Evaluation of a Photoelectrochemical Reactor for H2 Production

Zachary W. Ulissi, K. Hellgardt, G. Kelsall, 2010 .

AdsorbML: Accelerating Adsorption Energy Calculations with Machine Learning

Zachary W. Ulissi, Brandon M. Wood, C. L. Zitnick, 2022, ArXiv.

Methods for comparing uncertainty quantifications for material property predictions

Zachary W. Ulissi, Eric P. Xing, W. Neiswanger, 2019, Mach. Learn. Sci. Technol..

Accelerated discovery of CO2 electrocatalysts using active machine learning

Zachary W. Ulissi, Kevin Tran, O. Voznyy, 2020, Nature.

2D equation-of-state model for corona phase molecular recognition on single-walled carbon nanotube and graphene surfaces.

Zachary W. Ulissi, M. Strano, D. Blankschtein, 2015, Langmuir : the ACS journal of surfaces and colloids.

Copper Silver Thin Films with Metastable Miscibility for Oxygen Reduction Electrocatalysis in Alkaline Electrolytes

Brenna M. Gibbons, Zachary W. Ulissi, Ryan C. Davis, 2018 .

Heterogeneous Catalysis in Grammar School

Zachary W. Ulissi, K. Reuter, Yousung Jung, 2022, The Journal of Physical Chemistry C.

Heterogeneous Catalysts in Grammar School

Zachary W. Ulissi, K. Reuter, Yousung Jung, 2021 .

Open Catalyst 2020 (OC20) Dataset and Community Challenges

Zachary W. Ulissi, C. L. Zitnick, Anuroop Sriram, 2020, ACS Catalysis.

Dynamic Workflows for Routine Materials Discovery in Surface Science

Aini Palizhati, Seoin Back, Zachary W. Ulissi, 2018, J. Chem. Inf. Model..

Diameter-dependent ion transport through the interior of isolated single-walled carbon nanotubes

Zachary W. Ulissi, M. Strano, Wonjoon Choi, 2013, Nature Communications.

Persistently Auxetic Materials: Engineering the Poisson Ratio of 2D Self-Avoiding Membranes under Conditions of Non-Zero Anisotropic Strain.

Zachary W. Ulissi, M. Strano, Ananth Govind Rajan, 2016, ACS nano.

Deep reinforcement learning for predicting kinetic pathways to surface reconstruction in a ternary alloy

Zachary W. Ulissi, Junwoong Yoon, A. Gellman, 2021, Mach. Learn. Sci. Technol..

GemNet-OC: Developing Graph Neural Networks for Large and Diverse Molecular Simulation Datasets

Zachary W. Ulissi, C. L. Zitnick, J. Gasteiger, 2022, Trans. Mach. Learn. Res..

The Open Catalyst 2022 (OC22) Dataset and Challenges for Oxide Electrocatalysis

Zachary W. Ulissi, Brandon M. Wood, C. L. Zitnick, 2022, ACS Catalysis.

In silico discovery of active, stable, CO-tolerant and cost-effective electrocatalysts for hydrogen evolution and oxidation.

Zachary W. Ulissi, Kevin Tran, S. Back, 2020, Physical chemistry chemical physics : PCCP.

Beyond independent error assumptions in large GNN atomistic models.

Zachary W. Ulissi, J. Kitchin, Tian Tian, 2023, The Journal of chemical physics.

Robust and scalable uncertainty estimation with conformal prediction for machine-learned interatomic potentials

Zachary W. Ulissi, Andrew J. Medford, Yuge Hu, 2022, Mach. Learn. Sci. Technol..

Spherical Channels for Modeling Atomic Interactions

Zachary W. Ulissi, C. L. Zitnick, Janice Lan, 2022, NeurIPS.

Rotation Invariant Graph Neural Networks using Spin Convolutions pdf

C. Lawrence Zitnick, Zachary W. Ulissi, Anuroop Sriram, 2021, ArXiv.

WhereWulff: A Semiautonomous Workflow for Systematic Catalyst Surface Reactivity under Reaction Conditions

Zachary W. Ulissi, Javier Heras-Domingo, J. Kitchin, 2023, J. Chem. Inf. Model..

How Do Graph Networks Generalize to Large and Diverse Molecular Systems?

Zachary W. Ulissi, C. L. Zitnick, Anuroop Sriram, 2022, ArXiv.

Observation of oscillatory surface reactions of riboflavin, trolox, and singlet oxygen using single carbon nanotube fluorescence spectroscopy.

Zachary W. Ulissi, M. Strano, Jingqing Zhang, 2012, ACS nano.

A Quantitative and Predictive Model of Electromigration-Induced Breakdown of Metal Nanowires

Zachary W. Ulissi, M. Strano, Darin O. Bellisario, 2013 .

Capturing Structural Transitions in Surfactant Adsorption Isotherms at Solid/Solution Interfaces.

Zachary W. Ulissi, Junwoong Yoon, 2019, Langmuir : the ACS journal of surfaces and colloids.

Development and Assessment of Catalytic Microkinetic Models for Rational Catalyst Design

Zachary W. Ulissi, Zachary Ulissi, 2009 .

Computational catalyst discovery: Active classification through myopic multiscale sampling.

Zachary W. Ulissi, Eric P. Xing, J. Schneider, 2021, The Journal of chemical physics.

The Open Catalyst Challenge 2021: Competition Report

Zachary W. Ulissi, C. L. Zitnick, Janice Lan, 2021, Neural Information Processing Systems.

Deterministic modelling of carbon nanotube near-infrared solar cells

Zachary W. Ulissi, M. Strano, Rishabh Jain, 2014 .

Parallelized Screening of Characterized and DFT-Modeled Bimetallic Colloidal Cocatalysts for Photocatalytic Hydrogen Evolution

Zachary W. Ulissi, Kevin Tran, J. Kitchin, 2020 .

Towards Predicting Intermetallics Surface Properties with High-Throughput DFT and Convolutional Neural Networks.

Aini Palizhati, Seoin Back, Zachary W. Ulissi, 2019, Journal of chemical information and modeling.

Elimination of Multidrug-Resistant Bacteria by Transition Metal Dichalcogenides Encapsulated by Synthetic Single-Stranded DNA.

Zachary W. Ulissi, Qing Hua Wang, Sanchari Saha, 2021, ACS Applied Materials and Interfaces.

Stochastic Pore Blocking and Gating in PDMS–Glass Nanopores from Vapor–Liquid Phase Transitions

Zachary W. Ulissi, Qing Hua Wang, M. Strano, 2013 .

Quantitative theory of adsorptive separation for the electronic sorting of single-walled carbon nanotubes.

Zachary W. Ulissi, M. Strano, Rishabh Jain, 2014, ACS nano.

Theoretical Investigations of Transition Metal Surface Energies under Lattice Strain and CO Environment

Zachary W. Ulissi, Michael T. Tang, Karen Chan, 2018 .

Substituent Effects for the Control of Covalent Electronic Doping of CVD Graphene

Zachary W. Ulissi, Qing Hua Wang, J. Kong, 2012 .

Differentiable Optimization for the Prediction of Ground State Structures (DOGSS).

Zachary W. Ulissi, Junwoong Yoon, Zachary W Ulissi, 2020, Physical review letters.

Charge transfer at junctions of a single layer of graphene and a metallic single walled carbon nanotube.

Zachary W. Ulissi, Qing Hua Wang, M. Strano, 2013, Small.

Visualization of biological texture using correlation coefficient images.

Zachary W. Ulissi, V. Chernomordik, A. Gandjbakhche, 2006, Journal of biomedical optics.

From Molecules to Materials: Pre-training Large Generalizable Models for Atomic Property Prediction

Zachary W. Ulissi, C. L. Zitnick, Adeesh Kolluru, 2023, ArXiv.

Applying Large Graph Neural Networks to Predict Transition Metal Complex Energies Using the tmQM_wB97MV Data Set

Zachary W. Ulissi, Samuel M. Blau, John R. Kitchin, 2023, J. Chem. Inf. Model..

AdsorbML: a leap in efficiency for adsorption energy calculations using generalizable machine learning potentials

Zachary W. Ulissi, Brandon M. Wood, C. L. Zitnick, 2022, npj Computational Materials.

The Open DAC 2023 Dataset and Challenges for Sorbent Discovery in Direct Air Capture

Zachary W. Ulissi, Anuroop Sriram, D. Sholl, 2023, ACS Central Science.

Fine-Tuned Language Models Generate Stable Inorganic Materials as Text

Zachary W. Ulissi, C. L. Zitnick, Anuroop Sriram, 2024, ArXiv.

Generalization of graph-based active learning relaxation strategies across materials

Zachary W. Ulissi, Rachel C. Kurchin, Joseph Musielewicz, 2023, Mach. Learn. Sci. Technol..

Chemical Properties from Graph Neural Network-Predicted Electron Densities

Zachary W. Ulissi, Muhammed Shuaibi, John R. Kitchin, 2023, The Journal of Physical Chemistry C.

AmpTorch: A Python package for scalable fingerprint-based neural network training on multi-element systems with integrated uncertainty quantification

Zachary W. Ulissi, Benjamin M. Comer, Muhammed Shuaibi, 2023, J. Open Source Softw..