Scalable Lead Prediction with Transformers using HPC resources. - Archit Vasan; Thomas S. Brettin; Rick Stevens; Arvind Ramanathan; Venkatram Vishwanath (SC Workshops, 2023)

High Performance Binding Affinity Prediction with a Transformer-Based Surrogate Model. - Archit Vasan; Ozan Gökdemir; Alexander Brace; Arvind Ramanathan; Thomas S. Brettin; Rick Stevens; Venkatram Vishwanath (IPDPS (Workshops), 2024)

MProt-DPO: Breaking the ExaFLOPS Barrier for Multimodal Protein Design Workflows with Direct Preference Optimization. - Gautham Dharuman; Kyle Hippe; Alexander Brace; Sam Foreman; Väinö Hatanpää; Varuni Katti Sastry; Huihuo Zheng; Logan T. Ward; Servesh Muralidharan; Archit Vasan; Bharat Kale; Carla M. Mann; et al. (SC, 2024)

Binding Affinity Prediction: From Conventional to Machine Learning-Based Approaches. - Xuefeng Liu; Songhao Jiang; Xiaotian Duan; Archit Vasan; Chong Liu 007; Chih-chan Tien; Heng Ma; Thomas S. Brettin; Fangfang Xia; Ian T. Foster; Rick L. Stevens (CoRR, 2024)

AI and HPC Applications on Leadership Computing Platforms: Performance and Scalability Studies. - JaeHyuk Kwack; Colleen Bertoni; Umesh Unnikrishnan; Riccardo Balin; Khalid Hossain; Yasaman Ghadar; Timothy J. Williams; Abhishek Bagusetty; Mathialakan Thavappiragasam; Väinö Hatanpää; Archit Vasan; John R. Tramm; et al. (IPDPS, 2025)

AI Assistants to Enhance and Exploit the PETSc Knowledge Base. - Barry Smith 002; Junchao Zhang 002; Hong Zhang; Lois Curfman McInnes; Murat Keçeli; Archit Vasan; Satish Balay; Toby Isaac; Le Chen; Venkatram Vishwanath (CoRR, 2025)