Publications

^* Co-First Authors

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

Machine Learning: Science and Technology

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

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

Phys. Rev. Lett.

Junwoong Yoon, Zachary Ulissi

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 Wood, Junwoong Yoon, Devi Parikh, C. Lawrence Zitnick, Zachary Ulissi
opencatalystproject.org

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 Wood, Junwoong Yoon, Devi Parikh, Zachary Ulissi
opencatalystproject.org

Methods for comparing uncertainty quantifications for material property predictions

Machine Learning: Science and Technology

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

Convolutional Neural Network of Atomic Surface Structures To Predict Binding Energies for High-Throughput Screening of Catalysts

The Journal of Physical Chemistry Letters

Seoin Back*, Junwoong Yoon*, Nianhan Tian, Wen Zhong, Kevin tran, Zachary Ulissi

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

Langmuir