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Vinay Kumar

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Published work

12 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.

preprint2016arXiv

Significance of Mobility on Received Signal Strength: An Experimental Investigation

In this paper, estimation of mobility using received signal strength is presented. In contrast to standard methods, speed can be inferred without the use of any additional hardware like accelerometer, gyroscope or position estimator. The strength of Wi-Fi signal is considered herein to compute the time-domain features such as mean, minimum, maximum, and autocorrelation. The experiments are carried out in different environments like academic area, residential area and in open space. The complexity of the algorithm in training and testing phase are quadratic and linear with the number of Wi-Fi samples respectively. The experimental results indicate that the average error in the estimated speed is 12 % when the maximum signal strength features are taken into account. The proposed method is cost-effective and having a low complexity with reasonable accuracy in a Wi-Fi or cellular environment. Additionally, the proposed method is scalable that is the performance is not affected in a multi-smartphones scenario.

preprint2013arXiv

A simple technique for steganography

A new technique for data hiding in digital image is proposed in this paper. Steganography is a well known technique for hiding data in an image, but generally the format of image plays a pivotal role in it, and the scheme is format dependent. In this paper we will discuss a new technique where irrespective of the format of image, we can easily hide a large amount of data without deteriorating the quality of the image. The data to be hidden is enciphered with the help of a secret key. This enciphered data is then embedded at the end of the image. The enciphered data bits are extracted and then deciphered with the help of same key used for encryption. Simulation results show that Image Quality Measures of this proposed scheme are better than the conventional LSB replacing technique. The proposed method is simple and is easy to implement.

preprint2013arXiv

A Simplified Approach for Quality Management in Data Warehouse

Data warehousing is continuously gaining importance as organizations are realizing the benefits of decision oriented data bases. However, the stumbling block to this rapid development is data quality issues at various stages of data warehousing. Quality can be defined as a measure of excellence or a state free from defects. Users appreciate quality products and available literature suggests that many organization`s have significant data quality problems that have substantial social and economic impacts. A metadata based quality system is introduced to manage quality of data in data warehouse. The approach is used to analyze the quality of data warehouse system by checking the expected value of quality parameters with that of actual values. The proposed approach is supported with a metadata framework that can store additional information to analyze the quality parameters, whenever required.

preprint2013arXiv

Anisotropic Diffusion for Details Enhancement in Multi-Exposure Image Fusion

We develop a multiexposure image fusion method based on texture features, which exploits the edge preserving and intraregion smoothing property of nonlinear diffusion filters based on partial differential equations (PDE). With the captured multiexposure image series, we first decompose images into base layers and detail layers to extract sharp details and fine details, respectively. The magnitude of the gradient of the image intensity is utilized to encourage smoothness at homogeneous regions in preference to inhomogeneous regions. Then, we have considered texture features of the base layer to generate a mask (i.e., decision mask) that guides the fusion of base layers in multiresolution fashion. Finally, well-exposed fused image is obtained that combines fused base layer and the detail layers at each scale across all the input exposures. Proposed algorithm skipping complex High Dynamic Range Image (HDRI) generation and tone mapping steps to produce detail preserving image for display on standard dynamic range display devices. Moreover, our technique is effective for blending flash/no-flash image pair and multifocus images, that is, images focused on different targets.

preprint2013arXiv

Design of One-Dimensional Linear Phase Digital IIR Filters Using Orthogonal Polynomials

In the present paper, we discuss a method to design a linear phase 1-dimensional Infinite Impulse Response (IIR) filter using orthogonal polynomials. The filter is designed using a set of object functions. These object functions are realized using a set of orthogonal polynomials. The method includes placement of zeros and poles in such a way that the amplitude characteristics are not changed while we change the phase characteristics of the resulting IIR filter.