Explainable Data-driven Modeling of Adsorption Energy in Heterogeneous Catalysis. - Tirtha Vinchurkar; Janghoon Ock; Amir Barati Farimani (CoRR, 2024)

Adsorb-Agent: Autonomous Identification of Stable Adsorption Configurations via Large Language Model Agent. - Janghoon Ock; Tirtha Vinchurkar; Yayati Jadhav; Amir Barati Farimani (CoRR, 2024)

Uncertainty Quantification in Graph Neural Networks with Shallow Ensembles. - Tirtha Vinchurkar; Kareem Abdelmaqsoud; John R. Kitchin (CoRR, 2025)