Zachary W. Ulissi

Publication Activity (10 Years)

Years Active: 2012-2024
Publications (10 Years): 28

Top Topics

Top Venues

Mach. Learn. Sci. Technol.

J. Chem. Inf. Model.

Publications

Christian M. Clausen, Jan Rossmeisl, Zachary W. Ulissi
Adapting OC20-trained EquiformerV2 Models for High-Entropy Materials. CoRR (2024)
Xiaoxiao Wang, Joseph Musielewicz, Richard Tran, Sudheesh Kumar Ethirajan, Xiaoyan Fu, Hilda Mera, John R. Kitchin, Rachel C. Kurchin, Zachary W. Ulissi
Generalization of graph-based active learning relaxation strategies across materials. Mach. Learn. Sci. Technol. 5 (2) (2024)
Nima Shoghi, Adeesh Kolluru, John R. Kitchin, Zachary W. Ulissi, C. Lawrence Zitnick, Brandon M. Wood
From Molecules to Materials: Pre-training Large Generalizable Models for Atomic Property Prediction. ICLR (2024)
Nate Gruver, Anuroop Sriram, Andrea Madotto, Andrew Gordon Wilson, C. Lawrence Zitnick, Zachary W. Ulissi
Fine-Tuned Language Models Generate Stable Inorganic Materials as Text. ICLR (2024)
Nate Gruver, Anuroop Sriram, Andrea Madotto, Andrew Gordon Wilson, C. Lawrence Zitnick, Zachary W. Ulissi
Fine-Tuned Language Models Generate Stable Inorganic Materials as Text. CoRR (2024)
Aaron G. Garrison, Javier Heras-Domingo, John R. Kitchin, Gabriel dos Passos Gomes, Zachary W. Ulissi, Samuel M. Blau
Applying Large Graph Neural Networks to Predict Transition Metal Complex Energies Using the tmQM_wB97MV Data Set. J. Chem. Inf. Model. 63 (24) (2023)
Rohan Yuri Sanspeur, Javier Heras-Domingo, John R. Kitchin, Zachary W. Ulissi
: A Semiautonomous Workflow for Systematic Catalyst Surface Reactivity under Reaction Conditions. J. Chem. Inf. Model. 63 (8) (2023)
Rajesh K. Raju, Saurabh Sivakumar, Xiaoxiao Wang, Zachary W. Ulissi
Cluster-MLP: An Active Learning Genetic Algorithm Framework for Accelerated Discovery of Global Minimum Configurations of Pure and Alloyed Nanoclusters. J. Chem. Inf. Model. 63 (20) (2023)
Nima Shoghi, Adeesh Kolluru, John R. Kitchin, Zachary W. Ulissi, C. Lawrence Zitnick, Brandon M. Wood
From Molecules to Materials: Pre-training Large Generalizable Models for Atomic Property Prediction. CoRR (2023)
Anuroop Sriram, Sihoon Choi, Xiaohan Yu, Logan M. Brabson, Abhishek Das, Zachary W. Ulissi, Matt Uyttendaele, Andrew J. Medford, David S. Sholl
The Open DAC 2023 Dataset and Challenges for Sorbent Discovery in Direct Air Capture. CoRR (2023)
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
AmpTorch: A Python package for scalable fingerprint-based neural network training on multi-element systems with integrated uncertainty quantification. J. Open Source Softw. 8 (87) (2023)
C. Lawrence Zitnick, Abhishek Das, Adeesh Kolluru, Janice Lan, Muhammed Shuaibi, Anuroop Sriram, Zachary W. Ulissi, Brandon M. Wood
Spherical Channels for Modeling Atomic Interactions. CoRR (2022)
Joseph Musielewicz, Xiaoxiao Wang, Tian Tian, Zachary W. Ulissi
FINETUNA: fine-tuning accelerated molecular simulations. Mach. Learn. Sci. Technol. 3 (3) (2022)
Johannes Gasteiger, Muhammed Shuaibi, Anuroop Sriram, Stephan Günnemann, Zachary W. Ulissi, C. Lawrence Zitnick, Abhishek Das
How Do Graph Networks Generalize to Large and Diverse Molecular Systems? CoRR (2022)
Yuge Hu, Joseph Musielewicz, Zachary W. Ulissi, Andrew J. Medford
Robust and scalable uncertainty estimation with conformal prediction for machine-learned interatomic potentials. Mach. Learn. Sci. Technol. 3 (4) (2022)
Johannes Gasteiger, Muhammed Shuaibi, Anuroop Sriram, Stephan Günnemann, Zachary W. Ulissi, C. Lawrence Zitnick, Abhishek Das
GemNet-OC: Developing Graph Neural Networks for Large and Diverse Molecular Simulation Datasets. Trans. Mach. Learn. Res. 2022 (2022)
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
The Open Catalyst 2022 (OC22) Dataset and Challenges for Oxide Electrocatalysis. CoRR (2022)
Larry Zitnick, Abhishek Das, Adeesh Kolluru, Janice Lan, Muhammed Shuaibi, Anuroop Sriram, Zachary W. Ulissi, Brandon M. Wood
Spherical Channels for Modeling Atomic Interactions. NeurIPS (2022)
Janice Lan, Aini Palizhati, Muhammed Shuaibi, Brandon M. Wood, Brook Wander, Abhishek Das, Matt Uyttendaele, C. Lawrence Zitnick, Zachary W. Ulissi
AdsorbML: Accelerating Adsorption Energy Calculations with Machine Learning. CoRR (2022)
Junwoong Yoon, Zhonglin Cao, Rajesh K. Raju, Yuyang Wang, Robert Burnley, Andrew J. Gellman, Amir Barati Farimani, Zachary W. Ulissi
Deep reinforcement learning for predicting kinetic pathways to surface reconstruction in a ternary alloy. Mach. Learn. Sci. Technol. 2 (4) (2021)
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
The Open Catalyst Challenge 2021: Competition Report. NeurIPS (Competition and Demos) (2021)
Muhammed Shuaibi, Adeesh Kolluru, Abhishek Das, Aditya Grover, Anuroop Sriram, Zachary W. Ulissi, C. Lawrence Zitnick
Rotation Invariant Graph Neural Networks using Spin Convolutions. CoRR (2021)
Muhammed Shuaibi, Saurabh Sivakumar, Rui Qi Chen, Zachary W. Ulissi
Enabling robust offline active learning for machine learning potentials using simple physics-based priors. Mach. Learn. Sci. Technol. 2 (2) (2021)
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 Wood, Junwoong Yoon, Devi Parikh, Zachary W. Ulissi
An Introduction to Electrocatalyst Design using Machine Learning for Renewable Energy Storage. CoRR (2020)
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 Wood, Junwoong Yoon, Devi Parikh, C. Lawrence Zitnick, Zachary W. Ulissi
The Open Catalyst 2020 (OC20) Dataset and Community Challenges. CoRR (2020)
Kevin Tran, Willie Neiswanger, Junwoong Yoon, Qingyang Zhang, Eric P. Xing, Zachary W. Ulissi
Methods for comparing uncertainty quantifications for material property predictions. Mach. Learn. Sci. Technol. 1 (2) (2020)
Aini Palizhati, Wen Zhong, Kevin Tran, Seoin Back, Zachary W. Ulissi
Toward Predicting Intermetallics Surface Properties with High-Throughput DFT and Convolutional Neural Networks. J. Chem. Inf. Model. 59 (11) (2019)
Kevin Tran, Aini Palizhati, Seoin Back, Zachary W. Ulissi
Dynamic Workflows for Routine Materials Discovery in Surface Science. J. Chem. Inf. Model. 58 (12) (2018)
Zachary W. Ulissi, Michael S. Strano, Richard D. Braatz
Control of nano and microchemical systems. Comput. Chem. Eng. 51 (2013)
Zachary W. Ulissi, Mark C. Molaro, Michael S. Strano, Richard D. Braatz
Systems nanotechnology: Identification, estimation, and control of nanoscale systems. ACC (2012)