Zachary W. Ulissi

35 papers A* 4C 1Journal 29Unranked 1

Year	Rank	Type	Title / Venue / Authors
2026	J	`jnl`	A recipe for scalable attention-based MLIPs: unlocking long-range accuracy with all-to-all node attention. CoRR Eric Qu, Brandon M. Wood, Aditi S. Krishnapriyan, Zachary W. Ulissi
2025	A*	`conf`	All-atom Diffusion Transformers: Unified generative modelling of molecules and materials. ICML Chaitanya K. Joshi, Xiang Fu, Yi-Lun Liao, Vahe Gharakhanyan, Benjamin Kurt Miller, Anuroop Sriram, Zachary W. Ulissi
2025	J	`jnl`	All-atom Diffusion Transformers: Unified generative modelling of molecules and materials. CoRR Chaitanya K. Joshi, Xiang Fu, Yi-Lun Liao, Vahe Gharakhanyan, Benjamin Kurt Miller, Anuroop Sriram, Zachary W. Ulissi
2025	J	`jnl`	UMA: A Family of Universal Models for Atoms. CoRR Brandon M. Wood, Misko Dzamba, Xiang Fu, Meng Gao, Muhammed Shuaibi, Luis Barroso-Luque, Kareem Abdelmaqsoud, Vahe Gharakhanyan, John R. Kitchin, Daniel S. Levine, Kyle Michel, Anuroop Sriram, Taco Cohen, Abhishek Das, Ammar Rizvi, Sushree Jagriti Sahoo, Zachary W. Ulissi, C. Lawrence Zitnick
2024	J	`jnl`	Adapting OC20-trained EquiformerV2 Models for High-Entropy Materials. CoRR Christian M. Clausen, Jan Rossmeisl, Zachary W. Ulissi
2024	A*	`conf`	Fine-Tuned Language Models Generate Stable Inorganic Materials as Text. ICLR Nate Gruver, Anuroop Sriram, Andrea Madotto, Andrew Gordon Wilson, C. Lawrence Zitnick, Zachary W. Ulissi
2024	J	`jnl`	Fine-Tuned Language Models Generate Stable Inorganic Materials as Text. CoRR Nate Gruver, Anuroop Sriram, Andrea Madotto, Andrew Gordon Wilson, C. Lawrence Zitnick, Zachary W. Ulissi
2024	A*	`conf`	From Molecules to Materials: Pre-training Large Generalizable Models for Atomic Property Prediction. ICLR Nima Shoghi, Adeesh Kolluru, John R. Kitchin, Zachary W. Ulissi, C. Lawrence Zitnick, Brandon M. Wood
2024	J	`jnl`	Generalization of graph-based active learning relaxation strategies across materials. Mach. Learn. Sci. Technol. Xiaoxiao Wang, Joseph Musielewicz, Richard Tran, Sudheesh Kumar Ethirajan, Xiaoyan Fu, Hilda Mera, John R. Kitchin, Rachel C. Kurchin, Zachary W. Ulissi
2024	J	`jnl`	Open Materials 2024 (OMat24) Inorganic Materials Dataset and Models. CoRR Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Brandon M. Wood, Misko Dzamba, Meng Gao, Ammar Rizvi, C. Lawrence Zitnick, Zachary W. Ulissi
2023	J	`jnl`	AmpTorch: A Python package for scalable fingerprint-based neural network training on multi-element systems with integrated uncertainty quantification. J. Open Source Softw. 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
2023	J	`jnl`	Applying Large Graph Neural Networks to Predict Transition Metal Complex Energies Using the tmQM_wB97MV Data Set. J. Chem. Inf. Model. Aaron G. Garrison, Javier Heras-Domingo, John R. Kitchin, Gabriel dos Passos Gomes, Zachary W. Ulissi, Samuel M. Blau
2023	J	`jnl`	Cluster-MLP: An Active Learning Genetic Algorithm Framework for Accelerated Discovery of Global Minimum Configurations of Pure and Alloyed Nanoclusters. J. Chem. Inf. Model. Rajesh K. Raju, Saurabh Sivakumar, Xiaoxiao Wang, Zachary W. Ulissi
2023	J	`jnl`	From Molecules to Materials: Pre-training Large Generalizable Models for Atomic Property Prediction. CoRR Nima Shoghi, Adeesh Kolluru, John R. Kitchin, Zachary W. Ulissi, C. Lawrence Zitnick, Brandon M. Wood
2023	J	`jnl`	The Open DAC 2023 Dataset and Challenges for Sorbent Discovery in Direct Air Capture. CoRR Anuroop Sriram, Sihoon Choi, Xiaohan Yu, Logan M. Brabson, Abhishek Das, Zachary W. Ulissi, Matt Uyttendaele, Andrew J. Medford, David S. Sholl
2022	J	`jnl`	AdsorbML: Accelerating Adsorption Energy Calculations with Machine Learning. CoRR Janice Lan, Aini Palizhati, Muhammed Shuaibi, Brandon M. Wood, Brook Wander, Abhishek Das, Matt Uyttendaele, C. Lawrence Zitnick, Zachary W. Ulissi
2022	J	`jnl`	FINETUNA: Fine-tuning Accelerated Molecular Simulations. CoRR Joseph Musielewicz, Xiaoxiao Wang, Tian Tian, Zachary W. Ulissi
2022	J	`jnl`	FINETUNA: fine-tuning accelerated molecular simulations. Mach. Learn. Sci. Technol. Joseph Musielewicz, Xiaoxiao Wang, Tian Tian, Zachary W. Ulissi
2022	J	`jnl`	GemNet-OC: Developing Graph Neural Networks for Large and Diverse Molecular Simulation Datasets. Trans. Mach. Learn. Res. Johannes Gasteiger, Muhammed Shuaibi, Anuroop Sriram, Stephan Günnemann, Zachary W. Ulissi, C. Lawrence Zitnick, Abhishek Das
2022	J	`jnl`	How Do Graph Networks Generalize to Large and Diverse Molecular Systems? CoRR Johannes Gasteiger, Muhammed Shuaibi, Anuroop Sriram, Stephan Günnemann, Zachary W. Ulissi, C. Lawrence Zitnick, Abhishek Das
2022	J	`jnl`	Robust and scalable uncertainty estimation with conformal prediction for machine-learned interatomic potentials. Mach. Learn. Sci. Technol. Yuge Hu, Joseph Musielewicz, Zachary W. Ulissi, Andrew J. Medford
2022	A*	`conf`	Spherical Channels for Modeling Atomic Interactions. NeurIPS Larry Zitnick, Abhishek Das, Adeesh Kolluru, Janice Lan, Muhammed Shuaibi, Anuroop Sriram, Zachary W. Ulissi, Brandon M. Wood
2022	J	`jnl`	Spherical Channels for Modeling Atomic Interactions. CoRR C. Lawrence Zitnick, Abhishek Das, Adeesh Kolluru, Janice Lan, Muhammed Shuaibi, Anuroop Sriram, Zachary W. Ulissi, Brandon M. Wood
2022	J	`jnl`	The Open Catalyst 2022 (OC22) Dataset and Challenges for Oxide Electrocatalysis. CoRR 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
2021	J	`jnl`	Deep reinforcement learning for predicting kinetic pathways to surface reconstruction in a ternary alloy. Mach. Learn. Sci. Technol. Junwoong Yoon, Zhonglin Cao, Rajesh K. Raju, Yuyang Wang, Robert Burnley, Andrew J. Gellman, Amir Barati Farimani, Zachary W. Ulissi
2021	J	`jnl`	Enabling robust offline active learning for machine learning potentials using simple physics-based priors. Mach. Learn. Sci. Technol. Muhammed Shuaibi, Saurabh Sivakumar, Rui Qi Chen, Zachary W. Ulissi
2021	J	`jnl`	Rotation Invariant Graph Neural Networks using Spin Convolutions. CoRR Muhammed Shuaibi, Adeesh Kolluru, Abhishek Das, Aditya Grover, Anuroop Sriram, Zachary W. Ulissi, C. Lawrence Zitnick
2021	—	`conf`	The Open Catalyst Challenge 2021: Competition Report. NeurIPS (Competition and Demos) 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
2020	J	`jnl`	An Introduction to Electrocatalyst Design using Machine Learning for Renewable Energy Storage. CoRR 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
2020	J	`jnl`	Methods for comparing uncertainty quantifications for material property predictions. Mach. Learn. Sci. Technol. Kevin Tran, Willie Neiswanger, Junwoong Yoon, Qingyang Zhang, Eric P. Xing, Zachary W. Ulissi
2020	J	`jnl`	The Open Catalyst 2020 (OC20) Dataset and Community Challenges. CoRR 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
2019	J	`jnl`	Toward Predicting Intermetallics Surface Properties with High-Throughput DFT and Convolutional Neural Networks. J. Chem. Inf. Model. Aini Palizhati, Wen Zhong, Kevin Tran, Seoin Back, Zachary W. Ulissi
2018	J	`jnl`	Dynamic Workflows for Routine Materials Discovery in Surface Science. J. Chem. Inf. Model. Kevin Tran, Aini Palizhati, Seoin Back, Zachary W. Ulissi
2013	J	`jnl`	Control of nano and microchemical systems. Comput. Chem. Eng. Zachary W. Ulissi, Michael S. Strano, Richard D. Braatz
2012	C	`conf`	Systems nanotechnology: Identification, estimation, and control of nanoscale systems. ACC Zachary W. Ulissi, Mark C. Molaro, Michael S. Strano, Richard D. Braatz