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ORCIDZachary W. Ulissi
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- affiliation: Carnegie Mellon University, Pittsburgh, PA, USA
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2020 – today
- 2024
[j14]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): 25018 (2024)- [c5]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 - [c4]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 - [i12]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 abs/2402.04379 (2024) - [i11]Christian M. Clausen, Jan Rossmeisl, Zachary W. Ulissi:
Adapting OC20-trained EquiformerV2 Models for High-Entropy Materials. CoRR abs/2403.09811 (2024) - 2023
- [j13]Rohan Yuri Sanspeur, Javier Heras-Domingo, John R. Kitchin, Zachary W. Ulissi:
WhereWulff: A Semiautonomous Workflow for Systematic Catalyst Surface Reactivity under Reaction Conditions. J. Chem. Inf. Model. 63(8): 2427-2437 (2023) - [j12]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): 6192-6197 (2023) - [j11]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): 7642-7654 (2023) - [j10]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): 5035 (2023) - [i10]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 abs/2310.16802 (2023) - [i9]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 abs/2311.00341 (2023) - 2022
- [j9]Joseph Musielewicz, Xiaoxiao Wang, Tian Tian, Zachary W. Ulissi:
FINETUNA: fine-tuning accelerated molecular simulations. Mach. Learn. Sci. Technol. 3(3): 3 (2022) - [j8]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): 45028 (2022) - [j7]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) - [c3]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 - [i8]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 abs/2204.02782 (2022) - [i7]Joseph Musielewicz, Xiaoxiao Wang, Tian Tian, Zachary W. Ulissi:
FINETUNA: Fine-tuning Accelerated Molecular Simulations. CoRR abs/2205.01223 (2022) - [i6]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 abs/2206.08917 (2022) - [i5]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 abs/2206.14331 (2022) - [i4]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 abs/2211.16486 (2022) - 2021
- [j6]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): 25007 (2021) - [j5]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): 45018 (2021) - [c2]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: 29-40 - [i3]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 abs/2106.09575 (2021) - 2020
- [j4]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): 25006 (2020) - [i2]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:
An Introduction to Electrocatalyst Design using Machine Learning for Renewable Energy Storage. CoRR abs/2010.09435 (2020) - [i1]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:
The Open Catalyst 2020 (OC20) Dataset and Community Challenges. CoRR abs/2010.09990 (2020)
2010 – 2019
- 2019
- [j3]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): 4742-4749 (2019) - 2018
- [j2]Kevin Tran, Aini Palizhati, Seoin Back, Zachary W. Ulissi:
Dynamic Workflows for Routine Materials Discovery in Surface Science. J. Chem. Inf. Model. 58(12): 2392-2400 (2018) - 2013
- [j1]Zachary W. Ulissi, Michael S. Strano, Richard D. Braatz:
Control of nano and microchemical systems. Comput. Chem. Eng. 51: 149-156 (2013) - 2012
- [c1]Zachary W. Ulissi, Mark C. Molaro, Michael S. Strano, Richard D. Braatz:
Systems nanotechnology: Identification, estimation, and control of nanoscale systems. ACC 2012: 1-7
Coauthor Index
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