Researcher profile

Vinay Kumar

Vinay Kumar contributes to research discovery and scholarly infrastructure.

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Published work

7 published item(s)

preprint2026arXiv

Agentic AI Scientists Are Not Built For Autonomous Scientific Discovery

A growing body of work pursues AI scientists capable of end-to-end autonomous scientific discovery. This position paper argues that although they already function as co-scientists, agentic AI scientists are not built for autonomous scientific discovery. We identify the following challenges in building and deploying autonomous AI scientists: (1) Problem selection is influenced by the McNamara fallacy; (2) Agents are built on large language models (LLMs) whose training corpora omit tacit procedural and failure knowledge of laboratory practice; (3) Preference optimisation during post-training compresses output diversity toward consensus; and (4) Most scientific benchmarks measure single-turn prediction accuracy and lack feedback from physical experiments back to the computational model. These challenges are not just questions of scale and scaffolding; they require revisiting fundamental design choices. To build truly autonomous AI scientists, we recommend the use of scientific simulations as verifiers for training, the design of persistent world models that represent the shifting objectives governing real investigations, the establishment of a centralized preregistration repository for all AI-generated hypotheses, and application driven by scientific need rather than tool affordance.

preprint2026arXiv

MDGYM: Benchmarking AI Agents on Molecular Simulations

The promise of AI-driven scientific discovery hinges on whether AI agents can autonomously design and execute the computational workflows that underpin modern science. Molecular dynamics (MD) simulation presents a natural test bed to stress-test this claim; it requires translating physical intuition into syntactically and semantically correct input scripts, reasoning about initial and boundary conditions, diagnosing numerically unstable trajectories, and interpreting outputs against known physical behavior and laws. We introduce MDGYM, a benchmark of 169 expert-curated MD simulations spanning LAMMPS and GROMACS, two widely used MD packages, across three increasing difficulty levels. We evaluate three agentic frameworks -- Claude Code, Codex, and OpenHands -- with four LLMs, and find that all perform poorly: even the strongest agent solves only 21\% of easy-level tasks, with less than 10\% at higher difficulties. Trajectory analysis reveals a characteristic pattern of failure -- agents successfully invoke simulation machinery but produce physically unstable configurations, fabricate numerical outputs without executing the underlying computation, or abandon tasks prematurely rather than iterating through simulation-specific errors. These failure modes are qualitatively distinct from those observed in general software engineering benchmarks, indicating that fluent code generation does not transfer to grounded physical reasoning.

preprint2026arXiv

PLACO: A Multi-Stage Framework for Cost-Effective Performance in Human-AI Teams

Human-AI teams play a pivotal role in improving overall system performance when neither the human nor the model can achieve such performance on their own. With the advent of powerful and accessible Generative AI models, several mundane tasks have morphed into Human-AI team tasks. From writing essays to developing advanced algorithms, humans have found that using AI assistance has led to an accelerated work pace like never before. In classification tasks, where the final output is a single hard label, it is crucial to address the combination of human and model output. Prior work elegantly solves this problem using Bayes rule, using the assumption that human and model output are conditionally independent given the ground truth. Specifically, it discusses a combination method to combine a single deterministic labeler (the human) and a probabilistic labeler (the classifier model) using the model's instance-level and the human's class-level calibrated probabilities.

preprint2023arXiv

No reference image quality assessment metric based on regional mutual information among images

With the inclusion of camera in daily life, an automatic no reference image quality evaluation index is required for automatic classification of images. The present manuscripts proposes a new No Reference Regional Mutual Information based technique for evaluating the quality of an image. We use regional mutual information on subsets of the complete image. Proposed technique is tested on four benchmark natural image databases, and one benchmark synthetic database. A comparative analysis with classical and state-of-art methods indicate superiority of the present technique for high quality images and comparable for other images of the respective databases.

preprint2022arXiv

Variational Approach for Intensity Domain Multi-exposure Image Fusion

Recent innovations shows that blending of details captured by single Low Dynamic Range (LDR) sensor overcomes the limitations of standard digital cameras to capture details from high dynamic range scene. We present a method to produce well-exposed fused image that can be displayed directly on conventional display devices. The ambition is to preserve details in poorly illuminated and brightly illuminated regions. Proposed approach does not require true radiance reconstruction and tone manipulation steps. The aforesaid objective is achieved by taking into account local information measure that select well-exposed regions across input exposures. In addition, Contrast Limited Adaptive Histogram equalization (CLAHE) is introduced to improve uniformity of input multi-exposure image prior to fusion.

preprint2021arXiv

Unclonable anti-counterfeiting labels based on microlens arrays and luminescent microparticles

Micron-scale randomness during manufacturing can ensure anti-counterfeiting labels are unclonable. However, this security typically comes at the expense of complex hardware being needed for authentication (e.g., microscopy systems). We demonstrate unclonable labels that can be authenticated using a standard light-emitting diode and smartphone camera. The labels consist of a microlens array laminated to a polymer film that is doped with luminescent microparticles. The micron-scale random overlap of focal volumes and microparticles leads to a pattern of bright points of visible light emission that can be easily imaged by a smartphone camera. 10 000 comparisons of images demonstrate that the labels can be robustly authenticated, and that the probability of a false authentication is on the order of $10^{-15}$. The ability for microlens arrays to simplify the hardware needed for authentication of unclonable labels is generalizable, and attractive for the implementation of unclonable labels in anti-counterfeiting systems.

preprint2020arXiv

Unpredictable basin boundaries in restricted six-body problem with square configuration

The present work deals with the recently introduced restricted six body-problem with square configuration. It is determined that the total number of libration points are twelve and twenty for the mass parameter $0< μ< 0.25$. The multivariate form of Newton-Raphson scheme is used to discuss the basin of attraction. Different aspects of the basin of attraction are investigated and explained in detail. The complex combination of the different basins is found along the boundaries. The concept of basin entropy is used to unveil the nature of the boundaries. For $μ= 0.22$ and $0.23$, the basin of attraction is unpredictable throughout. It is observed that for all values of the mass parameter $μ$, the basin boundaries are highly unpredictable. Further, We have investigated the presence of Wada basin boundary in the basin of attraction.