Vinay Kumar
Vinay Kumar
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Vinay Kumar

PhD Student · Yardi School of Artificial Intelligence

Indian Institute of Technology, Delhi

Advised by Prof. Mausam & Prof. N. M. Anoop Krishnan

I am a PhD student in the Yardi School of Artificial Intelligence at IIT Delhi, advised by Prof. Mausam and Prof. N. M. Anoop Krishnan. My research sits at the intersection of Natural Language Processing, AI Agents, and AI for Science.

I am broadly interested in building and evaluating autonomous AI systems that can reason, plan, and act in complex, real-world environments — with a particular focus on scientific domains such as computational chemistry and molecular simulations.

Before starting my PhD, I completed my B.Tech in Computer Science and Engineering at IIT Ropar, where I was advised by Prof. Shashi Shekhar Jha and Prof. Shweta Jain.

Research Interests

Natural Language Processing AI Agents AI for Science

Publications

2026
arXiv
MDGYM: Benchmarking AI Agents on Molecular Simulations
Vinay Kumar, Satyendra Rajput, Mausam, N. M. Anoop Krishnan
A benchmark of 169 expert-curated molecular dynamics simulation tasks that exposes fundamental limitations of current AI agents in scientific computing — the best agent solves only 21% of easy-level tasks.
arXiv
2026
arXiv
Agentic AI Scientists Are Not Built For Autonomous Scientific Discovery
Harshit Bisht, Vinay Kumar, Kevin Maik Jablonka, Mausam, N. M. Anoop Krishnan
A position paper identifying four fundamental limitations of current agentic AI scientists — problem selection bias, LLM training gaps in laboratory practice, loss of output diversity, and benchmarks that lack physical feedback loops — that prevent true autonomous scientific discovery.
arXiv
2024
ECAI 2024
PLACO: A Multi-Stage Framework for Cost-Effective Performance in Human-AI Teams
Pranavkumar Mallela, Vinay Kumar, Shashi Shekhar Jha, Shweta Jain
A framework that uses calibrated AI model probabilities to identify cost-effective human-AI collaboration strategies for classification tasks, evaluated on CIFAR-10H and ImageNet-16H.
Paper arXiv

Teaching

Teaching Assistant · AIL8022: Trustworthy ML
IIT Delhi · Jan 2026 – May 2026
Teaching Assistant · CS305: Software Engineering
IIT Ropar · Jan 2024 – May 2024

Experience

SDE Intern · nurture.farm
2023
Research Intern · ACS Lab, IIT Mandi
2022