Ashif Sikandar Iquebal

Upala Junaida Islam, Kamran Paynabar, George Runger et al.

Active learning provides a framework to adaptively query the most informative experiments towards learning an unknown black-box function. Various approaches of active learning have been proposed in the literature, however, they either focus on exploration or exploitation in the design space. Methods that do consider exploration-exploitation simultaneously employ fixed or ad-hoc measures to control the trade-off that may not be optimal. In this paper, we develop a Bayesian hierarchical approach, referred as BHEEM, to dynamically balance the exploration-exploitation trade-off as more data points are queried. To sample from the posterior distribution of the trade-off parameter, We subsequently formulate an approximate Bayesian computation approach based on the linear dependence of queried data in the feature space. Simulated and real-world examples show the proposed approach achieves at least 21% and 11% average improvement when compared to pure exploration and exploitation strategies respectively. More importantly, we note that by optimally balancing the trade-off between exploration and exploitation, BHEEM performs better or at least as well as either pure exploration or pure exploitation.

Shrinidhi Kumbhar, Venkatesh Mishra, Kevin Coutinho et al.

Materials discovery and design are essential for advancing technology across various industries by enabling the development of application-specific materials. Recent research has leveraged Large Language Models (LLMs) to accelerate this process. We explore the potential of LLMs to generate viable hypotheses that, once validated, can expedite materials discovery. Collaborating with materials science experts, we curated a novel dataset from recent journal publications, featuring real-world goals, constraints, and methods for designing real-world applications. Using this dataset, we test LLM-based agents that generate hypotheses for achieving given goals under specific constraints. To assess the relevance and quality of these hypotheses, we propose a novel scalable evaluation metric that emulates the process a materials scientist would use to evaluate a hypothesis critically. Our curated dataset, proposed method, and evaluation framework aim to advance future research in accelerating materials discovery and design with LLMs.

Kahkashan Afrin, Ashif S. Iquebal, Mostafa Karimi et al.

In recent biomedical scientific problems, it is a fundamental issue to integratively cluster a set of objects from multiple sources of datasets. Such problems are mostly encountered in genomics, where data is collected from various sources, and typically represent distinct yet complementary information. Integrating these data sources for multi-source clustering is challenging due to their complex dependence structure including directional dependency. Particularly in genomics studies, it is known that there is certain directional dependence between DNA expression, DNA methylation, and RNA expression, widely called The Central Dogma. Most of the existing multi-view clustering methods either assume an independent structure or pair-wise (non-directional) dependency, thereby ignoring the directional relationship. Motivated by this, we propose a copula-based multi-view clustering model where a copula enables the model to accommodate the directional dependence existing in the datasets. We conduct a simulation experiment where the simulated datasets exhibiting inherent directional dependence: it turns out that ignoring the directional dependence negatively affects the clustering performance. As a real application, we applied our model to the breast cancer tumor samples collected from The Cancer Genome Altas (TCGA).

Ashif Sikandar Iquebal, Satish Bukkapatnam

Advances in the image-based diagnostics of complex biological and manufacturing processes have brought unsupervised image segmentation to the forefront of enabling automated, on the fly decision making. However, most existing unsupervised segmentation approaches are either computationally complex or require manual parameter selection (e.g., flow capacities in max-flow/min-cut segmentation). In this work, we present a fully unsupervised segmentation approach using a continuous max-flow formulation over the image domain while optimally estimating the flow parameters from the image characteristics. More specifically, we show that the maximum a posteriori estimate of the image labels can be formulated as a continuous max-flow problem given the flow capacities are known. The flow capacities are then iteratively obtained by employing a novel Markov random field prior over the image domain. We present theoretical results to establish the posterior consistency of the flow capacities. We compare the performance of our approach on two real-world case studies including brain tumor image segmentation and defect identification in additively manufactured components using electron microscopic images. Comparative results with several state-of-the-art supervised as well as unsupervised methods suggest that the present method performs statistically similar to the supervised methods, but results in more than 90% improvement in the Dice score when compared to the state-of-the-art unsupervised methods.