Zachary W. Ulissi

According to our database, Zachary W. Ulissi authored at least 27 papers between 2012 and 2024.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

2024

Generalization of graph-based active learning relaxation strategies across materials.

Xiaoxiao Wang, Joseph Musielewicz, Richard Tran, Sudheesh Kumar Ethirajan, Xiaoyan Fu, Hilda Mera, John R. Kitchin, Rachel C. Kurchin, Zachary W. Ulissi

Mach. Learn. Sci. Technol., 2024

Adapting OC20-trained EquiformerV2 Models for High-Entropy Materials.

Christian M. Clausen, Jan Rossmeisl, Zachary W. Ulissi

CoRR, 2024

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

Nima Shoghi, Adeesh Kolluru, John R. Kitchin, Zachary W. Ulissi, C. Lawrence Zitnick, Brandon M. Wood

Proceedings of the Twelfth International Conference on Learning Representations, 2024

Fine-Tuned Language Models Generate Stable Inorganic Materials as Text.

Nate Gruver, Anuroop Sriram, Andrea Madotto, Andrew Gordon Wilson, C. Lawrence Zitnick, Zachary W. Ulissi

Proceedings of the Twelfth International Conference on Learning Representations, 2024

2023

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

Aaron G. Garrison, Javier Heras-Domingo, John R. Kitchin, Gabriel dos Passos Gomes, Zachary W. Ulissi, Samuel M. Blau

J. Chem. Inf. Model., December, 2023

Cluster-MLP: An Active Learning Genetic Algorithm Framework for Accelerated Discovery of Global Minimum Configurations of Pure and Alloyed Nanoclusters.

Rajesh K. Raju, Saurabh Sivakumar, Xiaoxiao Wang, Zachary W. Ulissi

J. Chem. Inf. Model., October, 2023

<i>WhereWulff</i>: A Semiautonomous Workflow for Systematic Catalyst Surface Reactivity under Reaction Conditions.

Rohan Yuri Sanspeur, Javier Heras-Domingo, John R. Kitchin, Zachary W. Ulissi

J. Chem. Inf. Model., April, 2023

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

Muhammed Shuaibi, Yuge Hu, Xiangyun Lei, Benjamin M. Comer, Matt Adams, Jacob Paras, Rui Qi Chen, Eric Musa, Joseph Musielewicz, Andrew A. Peterson, Andrew J. Medford, Zachary W. Ulissi

J. Open Source Softw., 2023

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

Anuroop Sriram, Sihoon Choi, Xiaohan Yu, Logan M. Brabson, Abhishek Das, Zachary W. Ulissi, Matt Uyttendaele, Andrew J. Medford, David S. Sholl

CoRR, 2023

2022

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

Yuge Hu, Joseph Musielewicz, Zachary W. Ulissi, Andrew J. Medford

Mach. Learn. Sci. Technol., December, 2022

FINETUNA: fine-tuning accelerated molecular simulations.

Joseph Musielewicz, Xiaoxiao Wang, Tian Tian, Zachary W. Ulissi

Mach. Learn. Sci. Technol., September, 2022

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

Johannes Gasteiger, Muhammed Shuaibi, Anuroop Sriram, Stephan Günnemann, Zachary W. Ulissi, C. Lawrence Zitnick, Abhishek Das

Trans. Mach. Learn. Res., 2022

AdsorbML: Accelerating Adsorption Energy Calculations with Machine Learning.

Janice Lan, Aini Palizhati, Muhammed Shuaibi, Brandon M. Wood, Brook Wander, Abhishek Das, Matt Uyttendaele, C. Lawrence Zitnick, Zachary W. Ulissi

CoRR, 2022

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

Richard Tran, Janice Lan, Muhammed Shuaibi, Siddharth Goyal, Brandon M. Wood, Abhishek Das, Javier Heras-Domingo, Adeesh Kolluru, Ammar Rizvi, Nima Shoghi, Anuroop Sriram, Zachary W. Ulissi, C. Lawrence Zitnick

CoRR, 2022

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

Johannes Gasteiger, Muhammed Shuaibi, Anuroop Sriram, Stephan Günnemann, Zachary W. Ulissi, C. Lawrence Zitnick, Abhishek Das

CoRR, 2022

Spherical Channels for Modeling Atomic Interactions.

Larry Zitnick, Abhishek Das, Adeesh Kolluru, Janice Lan, Muhammed Shuaibi, Anuroop Sriram, Zachary W. Ulissi, Brandon M. Wood

Proceedings of the Advances in Neural Information Processing Systems 35: Annual Conference on Neural Information Processing Systems 2022, 2022

2021

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

Junwoong Yoon, Zhonglin Cao, Rajesh K. Raju, Yuyang Wang, Robert Burnley, Andrew J. Gellman, Amir Barati Farimani, Zachary W. Ulissi

Mach. Learn. Sci. Technol., 2021

Enabling robust offline active learning for machine learning potentials using simple physics-based priors.

Muhammed Shuaibi, Saurabh Sivakumar, Rui Qi Chen, Zachary W. Ulissi

Mach. Learn. Sci. Technol., 2021

Rotation Invariant Graph Neural Networks using Spin Convolutions.

Muhammed Shuaibi, Adeesh Kolluru, Abhishek Das, Aditya Grover, Anuroop Sriram, Zachary W. Ulissi, C. Lawrence Zitnick

CoRR, 2021

The Open Catalyst Challenge 2021: Competition Report.

Abhishek Das, Muhammed Shuaibi, Aini Palizhati, Siddharth Goyal, Aditya Grover, Adeesh Kolluru, Janice Lan, Ammar Rizvi, Anuroop Sriram, Brandon M. Wood, Devi Parikh, Zachary W. Ulissi, C. Lawrence Zitnick, Guolin Ke, Shuxin Zheng, Yu Shi, Di He, Tie-Yan Liu, Chengxuan Ying, Jiacheng You, Yihan He, Rostislav Grigoriev, Ruslan Lukin, Adel Yarullin, Max Faleev

Proceedings of the NeurIPS 2021 Competitions and Demonstrations Track, 2021

2020

Methods for comparing uncertainty quantifications for material property predictions.

Kevin Tran, Willie Neiswanger, Junwoong Yoon, Qingyang Zhang, Eric P. Xing, Zachary W. Ulissi

Mach. Learn. Sci. Technol., 2020

The Open Catalyst 2020 (OC20) Dataset and Community Challenges.

Lowik Chanussot, Abhishek Das, Siddharth Goyal, Thibaut Lavril, Muhammed Shuaibi, Morgane Riviere, Kevin Tran, Javier Heras-Domingo, Caleb Ho, Weihua Hu, Aini Palizhati, Anuroop Sriram, Brandon M. Wood, Junwoong Yoon, Devi Parikh, C. Lawrence Zitnick, Zachary W. Ulissi

CoRR, 2020

An Introduction to Electrocatalyst Design using Machine Learning for Renewable Energy Storage.

C. Lawrence Zitnick, Lowik Chanussot, Abhishek Das, Siddharth Goyal, Javier Heras-Domingo, Caleb Ho, Weihua Hu, Thibaut Lavril, Aini Palizhati, Morgane Riviere, Muhammed Shuaibi, Anuroop Sriram, Kevin Tran, Brandon M. Wood, Junwoong Yoon, Devi Parikh, Zachary W. Ulissi

CoRR, 2020

2019

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

Aini Palizhati, Wen Zhong, Kevin Tran, Seoin Back, Zachary W. Ulissi

J. Chem. Inf. Model., 2019

2018

Dynamic Workflows for Routine Materials Discovery in Surface Science.

Kevin Tran, Aini Palizhati, Seoin Back, Zachary W. Ulissi

J. Chem. Inf. Model., 2018

2013

Control of nano and microchemical systems.

Zachary W. Ulissi, Michael S. Strano, Richard D. Braatz

Comput. Chem. Eng., 2013

2012

Systems nanotechnology: Identification, estimation, and control of nanoscale systems.

Zachary W. Ulissi, Mark C. Molaro, Michael S. Strano, Richard D. Braatz

Proceedings of the American Control Conference, 2012