Venkataramana Runkana

Ritam Majumdar, Vishal Jadhav, Anirudh Deodhar et al.

Physics-informed Neural Networks (PINNs) have been widely used to obtain accurate neural surrogates for a system of Partial Differential Equations (PDE). One of the major limitations of PINNs is that the neural solutions are challenging to interpret, and are often treated as black-box solvers. While Symbolic Regression (SR) has been studied extensively, very few works exist which generate analytical expressions to directly perform SR for a system of PDEs. In this work, we introduce an end-to-end framework for obtaining mathematical expressions for solutions of PDEs. We use a trained PINN to generate a dataset, upon which we perform SR. We use a Differentiable Program Architecture (DPA) defined using context-free grammar to describe the space of symbolic expressions. We improve the interpretability by pruning the DPA in a depth-first manner using the magnitude of weights as our heuristic. On average, we observe a 95.3% reduction in parameters of DPA while maintaining accuracy at par with PINNs. Furthermore, on an average, pruning improves the accuracy of DPA by 7.81% . We demonstrate our framework outperforms the existing state-of-the-art SR solvers on systems of complex PDEs like Navier-Stokes: Kovasznay flow and Taylor-Green Vortex flow. Furthermore, we produce analytical expressions for a complex industrial use-case of an Air-Preheater, without suffering from performance loss viz-a-viz PINNs.

Sakhinana Sagar Srinivas, Chidaksh Ravuru, Geethan Sannidhi et al.

Spatio-temporal forecasting plays a crucial role in various sectors such as transportation systems, logistics, and supply chain management. However, existing methods are limited by their ability to handle large, complex datasets. To overcome this limitation, we introduce a hybrid approach that combines the strengths of open-source large and small-scale language models (LLMs and LMs) with traditional forecasting methods. We augment traditional methods with dynamic prompting and a grouped-query, multi-head attention mechanism to more effectively capture both intra-series and inter-series dependencies in evolving nonlinear time series data. In addition, we facilitate on-premises customization by fine-tuning smaller open-source LMs for time series trend analysis utilizing descriptions generated by open-source large LMs on consumer-grade hardware using Low-Rank Adaptation with Activation Memory Reduction (LoRA-AMR) technique to reduce computational overhead and activation storage memory demands while preserving inference latency. We combine language model processing for time series trend analysis with traditional time series representation learning method for cross-modal integration, achieving robust and accurate forecasts. The framework effectiveness is demonstrated through extensive experiments on various real-world datasets, outperforming existing methods by significant margins in terms of forecast accuracy.

Ritam Majumdar, Vishal Jadhav, Anirudh Deodhar et al.

We demonstrate a Physics-informed Neural Network (PINN) based model for real-time health monitoring of a heat exchanger, that plays a critical role in improving energy efficiency of thermal power plants. A hypernetwork based approach is used to enable the domain-decomposed PINN learn the thermal behavior of the heat exchanger in response to dynamic boundary conditions, eliminating the need to re-train. As a result, we achieve orders of magnitude reduction in inference time in comparison to existing PINNs, while maintaining the accuracy on par with the physics-based simulations. This makes the approach very attractive for predictive maintenance of the heat exchanger in digital twin environments.

Sagar Srinivas Sakhinana, Geethan Sannidhi, Venkataramana Runkana

In the chemical and process industries, Process Flow Diagrams (PFDs) and Piping and Instrumentation Diagrams (P&IDs) are critical for design, construction, and maintenance. Recent advancements in Generative AI, such as Large Multimodal Models (LMMs) like GPT4 (Omni), have shown promise in understanding and interpreting process diagrams for Visual Question Answering (VQA). However, proprietary models pose data privacy risks, and their computational complexity prevents knowledge editing for domain-specific customization on consumer hardware. To overcome these challenges, we propose a secure, on-premises enterprise solution using a hierarchical, multi-agent Retrieval Augmented Generation (RAG) framework for open-domain question answering (ODQA) tasks, offering enhanced data privacy, explainability, and cost-effectiveness. Our novel multi-agent framework employs introspective and specialized sub-agents using open-source, small-scale multimodal models with the ReAct (Reason+Act) prompting technique for PFD and P&ID analysis, integrating multiple information sources to provide accurate and contextually relevant answers. Our approach, supported by iterative self-correction, aims to deliver superior performance in ODQA tasks. We conducted rigorous experimental studies, and the empirical results validated the proposed approach effectiveness.

Sakhinana Sagar Srinivas, Rajat Kumar Sarkar, Venkataramana Runkana

Characterization of materials via electron micrographs is an important and challenging task in several materials processing industries. Classification of electron micrographs is complex due to the high intra-class dissimilarity, high inter-class similarity, and multi-spatial scales of patterns. However, existing methods are ineffective in learning complex image patterns. We propose an effective end-to-end electron micrograph representation learning-based framework for nanomaterial identification to overcome the challenges. We demonstrate that our framework outperforms the popular baselines on the open-source datasets in nanomaterials-based identification tasks. The ablation studies are reported in great detail to support the efficacy of our approach.

Ritam Majumdar, Vishal Jadhav, Anirudh Deodhar et al.

Physics-informed neural networks (PINNs) have been widely used to develop neural surrogates for solutions of Partial Differential Equations. A drawback of PINNs is that they have to be retrained with every change in initial-boundary conditions and PDE coefficients. The Hypernetwork, a model-based meta learning technique, takes in a parameterized task embedding as input and predicts the weights of PINN as output. Predicting weights of a neural network however, is a high-dimensional regression problem, and hypernetworks perform sub-optimally while predicting parameters for large base networks. To circumvent this issue, we use a low ranked adaptation (LoRA) formulation to decompose every layer of the base network into low-ranked tensors and use hypernetworks to predict the low-ranked tensors. Despite the reduced dimensionality of the resulting weight-regression problem, LoRA-based Hypernetworks violate the underlying physics of the given task. We demonstrate that the generalization capabilities of LoRA-based hypernetworks drastically improve when trained with an additional physics-informed loss component (HyperPINN) to satisfy the governing differential equations. We observe that LoRA-based HyperPINN training allows us to learn fast solutions for parameterized PDEs like Burger's equation and Navier Stokes: Kovasznay flow, while having an 8x reduction in prediction parameters on average without compromising on accuracy when compared to all other baselines.

Ritam Majumdar, Vishal Jadhav, Anirudh Deodhar et al.

We introduce Physics Informed Symbolic Networks (PISN) which utilize physics-informed loss to obtain a symbolic solution for a system of Partial Differential Equations (PDE). Given a context-free grammar to describe the language of symbolic expressions, we propose to use weighted sum as continuous approximation for selection of a production rule. We use this approximation to define multilayer symbolic networks. We consider Kovasznay flow (Navier-Stokes) and two-dimensional viscous Burger's equations to illustrate that PISN are able to provide a performance comparable to PINNs across various start-of-the-art advances: multiple outputs and governing equations, domain-decomposition, hypernetworks. Furthermore, we propose Physics-informed Neurosymbolic Networks (PINSN) which employ a multilayer perceptron (MLP) operator to model the residue of symbolic networks. PINSNs are observed to give 2-3 orders of performance gain over standard PINN.

Chidaksh Ravuru, Sagar Srinivas Sakhinana, Venkataramana Runkana

Time series modeling is crucial for many applications, however, it faces challenges such as complex spatio-temporal dependencies and distribution shifts in learning from historical context to predict task-specific outcomes. To address these challenges, we propose a novel approach using an agentic Retrieval-Augmented Generation (RAG) framework for time series analysis. The framework leverages a hierarchical, multi-agent architecture where the master agent orchestrates specialized sub-agents and delegates the end-user request to the relevant sub-agent. The sub-agents utilize smaller, pre-trained language models (SLMs) customized for specific time series tasks through fine-tuning using instruction tuning and direct preference optimization, and retrieve relevant prompts from a shared repository of prompt pools containing distilled knowledge about historical patterns and trends to improve predictions on new data. Our proposed modular, multi-agent RAG approach offers flexibility and achieves state-of-the-art performance across major time series tasks by tackling complex challenges more effectively than task-specific customized methods across benchmark datasets.

Ashit Gupta, Anirudh Deodhar, Tathagata Mukherjee et al.

The performance of supervised classification techniques often deteriorates when the data has noisy labels. Even the semi-supervised classification approaches have largely focused only on the problem of handling missing labels. Most of the approaches addressing the noisy label data rely on deep neural networks (DNN) that require huge datasets for classification tasks. This poses a serious challenge especially in process and manufacturing industries, where the data is limited and labels are noisy. We propose a semi-supervised cascaded clustering (SSCC) algorithm to extract patterns and generate a cascaded tree of classes in such datasets. A novel cluster evaluation matrix (CEM) with configurable hyperparameters is introduced to localize and eliminate the noisy labels and invoke a pruning criterion on cascaded clustering. The algorithm reduces the dependency on expensive human expertise for assessing the accuracy of labels. A classifier generated based on SSCC is found to be accurate and consistent even when trained on noisy label datasets. It performed better in comparison with the support vector machines (SVM) when tested on multiple noisy-label datasets, including an industrial dataset. The proposed approach can be effectively used for deriving actionable insights in industrial settings with minimal human expertise.

Sakhinana Sagar Srinivas, Vijay Sri Vaikunth, Venkataramana Runkana

We present the Process Engineering Operations Assistant (PEOA), an AI-driven framework designed to solve complex problems in the chemical and process industries. The framework employs a modular architecture orchestrated by a meta-agent, which serves as the central coordinator, managing an action generator and instruction-tuned small-scale language models (expert models). The action generator decomposes complex problems into sub-tasks and identifies suitable expert models to execute each, delivering precise solutions for multi-step problem-solving. Key techniques include advanced knowledge modeling using property graphs for improved information retrieval, facilitating more accurate and contextually relevant solutions. Additionally, the framework utilizes a teacher-student transfer-learning approach with GPT-4 (Omni) to fine-tune the action generator and expert models for domain adaptation, alongside an iterative problem-solving mechanism with sophisticated error handling. Custom datasets were developed to evaluate the framework against leading proprietary language models on various engineering tasks. The results demonstrate the framework effectiveness in automating calculations, accelerating prototyping, and providing AI-augmented decision support for industrial processes, marking a significant advancement in process engineering capabilities.

Sakhinana Sagar Srinivas, Venkataramana Runkana

In the field of chemistry, the objective is to create novel molecules with desired properties, facilitating accurate property predictions for applications such as material design and drug screening. However, existing graph deep learning methods face limitations that curb their expressive power. To address this, we explore the integration of vast molecular domain knowledge from Large Language Models (LLMs) with the complementary strengths of Graph Neural Networks (GNNs) to enhance performance in property prediction tasks. We introduce a Multi-Modal Fusion (MMF) framework that synergistically harnesses the analytical prowess of GNNs and the linguistic generative and predictive abilities of LLMs, thereby improving accuracy and robustness in predicting molecular properties. Our framework combines the effectiveness of GNNs in modeling graph-structured data with the zero-shot and few-shot learning capabilities of LLMs, enabling improved predictions while reducing the risk of overfitting. Furthermore, our approach effectively addresses distributional shifts, a common challenge in real-world applications, and showcases the efficacy of learning cross-modal representations, surpassing state-of-the-art baselines on benchmark datasets for property prediction tasks.

Sakhinana Sagar Srinivas, Rajat Kumar Sarkar, Venkataramana Runkana

Anomaly detection is fundamental yet, challenging problem with practical applications in industry. The current approaches neglect the higher-order dependencies within the networks of interconnected sensors in the high-dimensional time series(multisensor data) for anomaly detection. To this end, we present a self-adapting anomaly detection framework for joint learning of (a) discrete hypergraph structure and (b) modeling the temporal trends and spatial relations among the interdependent sensors using the hierarchical encoder-decoder architecture to overcome the challenges. The hypergraph representation learning-based framework exploits the relational inductive biases in the hypergraph-structured data to learn the pointwise single-step-ahead forecasts through the self-supervised autoregressive task and predicts the anomalies based on the forecast error. Furthermore, our framework incentivizes learning the anomaly-diagnosis ontology through a differentiable approach. It derives the anomaly information propagation-based computational hypergraphs for root cause analysis and provides recommendations through an offline, optimal predictive control policy to remedy an anomaly. We conduct extensive experiments to evaluate the proposed method on the benchmark datasets for fair and rigorous comparison with the popular baselines. The proposed method outperforms the baseline models and achieves SOTA performance. We report the ablation studies to support the efficacy of the framework.

Sakhinana Sagar Srinivas, Vijay Sri Vaikunth, Venkataramana Runkana

Patents are the currency of innovation, and like any currency, they need to be managed and protected (Gavin Potenza). Patents, as legal documents that secure intellectual property rights, play a critical role in technological innovation. The growing complexity of patent documents and the surge in patent applications have created a need for automated solutions in patent analysis. In this work, we present PatExpert, an autonomous multi-agent conversational framework designed to streamline and optimize patent-related tasks. The framework consists of a metaagent that coordinates task-specific expert agents for various patent-related tasks and a critique agent for error handling and feedback provision. The meta-agent orchestrates specialized expert agents, each fine-tuned for specific tasks such as patent classification, acceptance, claim generation, abstractive summarization, multi-patent analysis, and scientific hypothesis generation. For multi-patent analysis, the framework incorporates advanced methods like Graph Retrieval-Augmented Generation (GRAG) to enhance response accuracy and relevance by combining semantic similarity with knowledge graphs. Error handling is managed by critique agents (Gold-LLM-as-a-Judge and Reward-LLM-as-a-Judge), which evaluate output responses for accuracy and provide iterative feedback. The framework also prioritizes explainability, ensuring transparent justifications for decisions made during patent analysis. Its comprehensive capabilities make it a valuable tool for automating complex patent workflows, enhancing efficiency, accuracy, and compliance in patent-related tasks. Empirical evidence demonstrates significant improvements in patent processing tasks, concluding that the framework offers a robust solution for automating and optimizing patent analysis.

Priyankkumar Dhrangdhariya, Soumyadipta Maiti, Venkataramana Runkana

Non Pneumatic tires offer a promising alternative to pneumatic tires. However, their discontinuous spoke structures present challenges in stiffness tuning, durability, and high speed vibration. This study introduces an integrated generative design and machine learning driven framework to optimize UPTIS type spoke geometries for passenger vehicles. Upper and lower spoke profiles were parameterized using high order polynomial representations, enabling the creation of approximately 250 generative designs through PCHIP based geometric variation. Machine learning models like KRR for stiffness and XGBoost for durability and vibration achieved strong predictive accuracy, reducing the reliance on computationally intensive FEM simulations. Optimization using Particle Swarm Optimization and Bayesian Optimization further enabled extensive performance refinement. The resulting designs demonstrate 53% stiffness tunability, up to 50% durability improvement, and 43% reduction in vibration compared to the baseline. PSO provided fast, targeted convergence, while Bayesian Optimization effectively explored multi objective tradeoffs. Overall, the proposed framework enables systematic development of high performance, next generation UPTIS spoke structures.

Sakhinana Sagar Srinivas, Venkataramana Runkana

Molecule design is a multifaceted approach that leverages computational methods and experiments to optimize molecular properties, fast-tracking new drug discoveries, innovative material development, and more efficient chemical processes. Recently, text-based molecule design has emerged, inspired by next-generation AI tasks analogous to foundational vision-language models. Our study explores the use of knowledge-augmented prompting of large language models (LLMs) for the zero-shot text-conditional de novo molecular generation task. Our approach uses task-specific instructions and a few demonstrations to address distributional shift challenges when constructing augmented prompts for querying LLMs to generate molecules consistent with technical descriptions. Our framework proves effective, outperforming state-of-the-art (SOTA) baseline models on benchmark datasets.

Sagar Srinivas Sakhinana, Geethan Sannidhi, Venkataramana Runkana

The current technology landscape lacks a foundational AI model for solving process engineering calculations. In this work, we introduce a novel autonomous agent framework leveraging Retrieval-Augmented Instruction-Tuning (RAIT) to enhance open, customizable small code language models (SLMs) for these calculations. By combining instruction tuned code SLMs with Retrieval-Augmented Code Generation (RACG) using external tools, the agent generates, debugs, and optimizes code from natural language specifications. Our approach addresses the limitations of the current lack of a foundational AI model for specialized process engineering tasks and offers benefits of explainability, knowledge editing, and cost-effectiveness. Additionally, we curate custom datasets of chemical and process engineering problems and solutions to overcome data scarcity. Experimental results show that our framework matches the performance of large-scale proprietary models on benchmark datasets, proving its effectiveness and usability.

Sakhinana Sagar Srinivas, Rajat Kumar Sarkar, Sreeja Gangasani et al.

Material characterization using electron micrographs is a crucial but challenging task with applications in various fields, such as semiconductors, quantum materials, batteries, etc. The challenges in categorizing electron micrographs include but are not limited to the complexity of patterns, high level of detail, and imbalanced data distribution(long-tail distribution). Existing methods have difficulty in modeling the complex relational structure in electron micrographs, hindering their ability to effectively capture the complex relationships between different spatial regions of micrographs. We propose a hypergraph neural network(HgNN) backbone architecture, a conceptually alternative approach, to better model the complex relationships in electron micrographs and improve material characterization accuracy. By utilizing cost-effective GPU hardware, our proposed framework outperforms popular baselines. The results of the ablation studies demonstrate that the proposed framework is effective in achieving state-of-the-art performance on benchmark datasets and efficient in terms of computational and memory requirements for handling large-scale electron micrograph-based datasets.

Rajat Kumar Sarkar, Ritam Majumdar, Vishal Jadhav et al.

In Computational Fluid Dynamics (CFD), coarse mesh simulations offer computational efficiency but often lack precision. Applying conventional super-resolution to these simulations poses a significant challenge due to the fundamental contrast between downsampling high-resolution images and authentically emulating low-resolution physics. The former method conserves more of the underlying physics, surpassing the usual constraints of real-world scenarios. We propose a novel definition of super-resolution tailored for PDE-based problems. Instead of simply downsampling from a high-resolution dataset, we use coarse-grid simulated data as our input and predict fine-grid simulated outcomes. Employing a physics-infused UNet upscaling method, we demonstrate its efficacy across various 2D-CFD problems such as discontinuity detection in Burger's equation, Methane combustion, and fouling in Industrial heat exchangers. Our method enables the generation of fine-mesh solutions bypassing traditional simulation, ensuring considerable computational saving and fidelity to the original ground truth outcomes. Through diverse boundary conditions during training, we further establish the robustness of our method, paving the way for its broad applications in engineering and scientific CFD solvers.

Sakhinana Sagar Srinivas, Chidaksh Ravuru, Geethan Sannidhi et al.

Semiconductors, crucial to modern electronics, are generally under-researched in foundational models. It highlights the need for research to enhance the semiconductor device technology portfolio and aid in high-end device fabrication. In this paper, we introduce sLAVA, a small-scale vision-language assistant tailored for semiconductor manufacturing, with a focus on electron microscopy image analysis. It addresses challenges of data scarcity and acquiring high-quality, expert-annotated data. We employ a teacher-student paradigm, using a foundational vision language model like GPT-4 as a teacher to create instruction-following multimodal data for customizing the student model, sLAVA, for electron microscopic image analysis tasks on consumer hardware with limited budgets. Our approach allows enterprises to further fine-tune the proposed framework with their proprietary data securely within their own infrastructure, protecting intellectual property. Rigorous experiments validate that our framework surpasses traditional methods, handles data shifts, and enables high-throughput screening.

Sakhinana Sagar Srinivas, Geethan Sannidhi, Venkataramana Runkana

We present a novel framework for analyzing and interpreting electron microscopy images in semiconductor manufacturing using vision-language instruction tuning. The framework employs a unique teacher-student approach, leveraging pre-trained multimodal large language models such as GPT-4 to generate instruction-following data for zero-shot visual question answering (VQA) and classification tasks, customizing smaller multimodal models (SMMs) for microscopy image analysis, resulting in an instruction-tuned language-and-vision assistant. Our framework merges knowledge engineering with machine learning to integrate domain-specific expertise from larger to smaller multimodal models within this specialized field, greatly reducing the need for extensive human labeling. Our study presents a secure, cost-effective, and customizable approach for analyzing microscopy images, addressing the challenges of adopting proprietary models in semiconductor manufacturing.

Sakhinana Sagar Srinivas, Geethan Sannidhi, Sreeja Gangasani et al.

Characterizing materials using electron micrographs is crucial in areas such as semiconductors and quantum materials. Traditional classification methods falter due to the intricatestructures of these micrographs. This study introduces an innovative architecture that leverages the generative capabilities of zero-shot prompting in Large Language Models (LLMs) such as GPT-4(language only), the predictive ability of few-shot (in-context) learning in Large Multimodal Models (LMMs) such as GPT-4(V)ision, and fuses knowledge across image based and linguistic insights for accurate nanomaterial category prediction. This comprehensive approach aims to provide a robust solution for the automated nanomaterial identification task in semiconductor manufacturing, blending performance, efficiency, and interpretability. Our method surpasses conventional approaches, offering precise nanomaterial identification and facilitating high-throughput screening.

Geethan Sannidhi, Sagar Srinivas Sakhinana, Venkataramana Runkana

Pre-trained large language models (PLLMs) like OpenAI ChatGPT and Google Gemini face challenges such as inaccurate factual recall, hallucinations, biases, and future data leakage for temporal Knowledge Graph (tKG) forecasting. To address these issues, we introduce sLA-tKGF (small-scale language assistant for tKG forecasting), which utilizes Retrieval-Augmented Generation (RAG) aided, custom-trained small-scale language models through a tabula rasa approach from scratch for effective tKG forecasting. Our framework constructs knowledge-infused prompts with relevant historical data from tKGs, web search results, and PLLMs-generated textual descriptions to understand historical entity relationships prior to the target time. It leverages these external knowledge-infused prompts for deeper understanding and reasoning of context-specific semantic and temporal information to zero-shot prompt small-scale language models for more accurate predictions of future events within tKGs. It reduces hallucinations and mitigates distributional shift challenges through comprehending changing trends over time. As a result, it enables more accurate and contextually grounded forecasts of future events while minimizing computational demands. Rigorous empirical studies demonstrate our framework robustness, scalability, and state-of-the-art (SOTA) performance on benchmark datasets with interpretable and trustworthy tKG forecasting.

Sakhinana Sagar Srinivas, Rajat Kumar Sarkar, Venkataramana Runkana

Battery life estimation is critical for optimizing battery performance and guaranteeing minimal degradation for better efficiency and reliability of battery-powered systems. The existing methods to predict the Remaining Useful Life(RUL) of Lithium-ion Batteries (LiBs) neglect the relational dependencies of the battery parameters to model the nonlinear degradation trajectories. We present the Battery GraphNets framework that jointly learns to incorporate a discrete dependency graph structure between battery parameters to capture the complex interactions and the graph-learning algorithm to model the intrinsic battery degradation for RUL prognosis. The proposed method outperforms several popular methods by a significant margin on publicly available battery datasets and achieves SOTA performance. We report the ablation studies to support the efficacy of our approach.

Riddhi Jain, Manasi Patwardhan, Parijat Deshpande et al.

The immense diversity in the culture and culinary of Indian cuisines calls attention to the major shortcoming of the existing Visual Question Answering(VQA) systems which are inclined towards the foods from Western region. Recent attempt towards building a VQA dataset for Indian food is a step towards addressing this challenge. However, their approach towards VQA follows a two-step process in which the answer is generated first, followed by the explanation of the expected answer. In this work, we claim that food VQA requires to follow a multi-step reasoning process to arrive at an accurate answer, especially in the context of India food, which involves understanding complex culinary context and identifying relationships between various food items. With this hypothesis we create reasoning chains upon the QA with minimal human intervention. We fine-tune smaller LLMs and VLMs with auto-validated reasoning chains and further train them using reinforcement learning with larger data. With augmentation of reasoning chains, we observed accuracy improvement of an average 10 percentage points on the baseline. We provide detailed analysis in terms the effect of addition of reasoning chains for the Indian Food VQA task. Index Terms - FoodVQA, Reasoning Chains, Reinforcement Learning, Knowledge Graph.

Sakhinana Sagar Srinivas, Shivam Gupta, Venkataramana Runkana

Recent advances in generative AI have accelerated the discovery of novel chemicals and materials. However, scaling these discoveries to industrial production remains a major bottleneck due to the synthesis gap -- the need to develop entirely new manufacturing processes. This challenge requires detailed engineering blueprints: PFDs for equipment layouts and material/energy flows, and PIDs for process plant operations. Current AI systems cannot yet reliably generate these critical engineering schematics, creating a fundamental obstacle to manufacturing scale-up of novel discoveries. We present a closed-loop, physics-aware framework for automated generation of industrially viable PFDs and PIDs. The framework integrates three key components: (1) domain-specialized small language models (SLMs) trained for auto-generation of PFDs and PIDs, (2) a hierarchical knowledge graph containing process flow and instrumentation descriptions for 1,020+ chemicals for Graph Retrieval-Augmented Generation (GRAG), and (3) an open-source chemical process simulator for modeling, simulation, optimization, and analysis of novel chemical processes. The SLMs are trained through a multi-stage pipeline on synthetic datasets, with process simulator-in-the-loop validation ensuring feasibility. To enhance computational efficiency, the framework implements structural pruning (width and depth) guided by importance heuristics to reduce language model size while preserving accuracy, followed by advanced inference optimizations including FlashAttention, Lookahead Decoding, PagedAttention with KV-cache quantization, and Test-Time Inference Scaling. Experimental results demonstrate that our framework generates simulator-validated process descriptions with high fidelity.

Sakhinana Sagar Srinivas, Geethan Sannidhi, Sreeja Gangasani et al.

Characterizing materials with electron micrographs poses significant challenges for automated labeling due to the complex nature of nanomaterial structures. To address this, we introduce a fully automated, end-to-end pipeline that leverages recent advances in Generative AI. It is designed for analyzing and understanding the microstructures of semiconductor materials with effectiveness comparable to that of human experts, contributing to the pursuit of Artificial General Intelligence (AGI) in nanomaterial identification. Our approach utilizes Large MultiModal Models (LMMs) such as GPT-4V, alongside text-to-image models like DALLE-3. We integrate a GPT-4 guided Visual Question Answering (VQA) method to analyze nanomaterial images, generate synthetic nanomaterial images via DALLE-3, and employ in-context learning with few-shot prompting in GPT-4V for accurate nanomaterial identification. Our method surpasses traditional techniques by enhancing the precision of nanomaterial identification and optimizing the process for high-throughput screening.

Sakhinana Sagar Srinivas, Geethan Sannidhi, Venkataramana Runkana

Characterizing materials with electron micrographs is a crucial task in fields such as semiconductors and quantum materials. The complex hierarchical structure of micrographs often poses challenges for traditional classification methods. In this study, we propose an innovative backbone architecture for analyzing electron micrographs. We create multi-modal representations of the micrographs by tokenizing them into patch sequences and, additionally, representing them as vision graphs, commonly referred to as patch attributed graphs. We introduce the Hierarchical Network Fusion (HNF), a multi-layered network structure architecture that facilitates information exchange between the multi-modal representations and knowledge integration across different patch resolutions. Furthermore, we leverage large language models (LLMs) to generate detailed technical descriptions of nanomaterials as auxiliary information to assist in the downstream task. We utilize a cross-modal attention mechanism for knowledge fusion across cross-domain representations(both image-based and linguistic insights) to predict the nanomaterial category. This multi-faceted approach promises a more comprehensive and accurate representation and classification of micrographs for nanomaterial identification. Our framework outperforms traditional methods, overcoming challenges posed by distributional shifts, and facilitating high-throughput screening.

Sagar Srinivas Sakhinana, Geethan Sannidhi, Chidaksh Ravuru et al.

Spatio-temporal forecasting is crucial in transportation, logistics, and supply chain management. However, current methods struggle with large, complex datasets. We propose a dynamic, multi-modal approach that integrates the strengths of traditional forecasting methods and instruction tuning of small language models for time series trend analysis. This approach utilizes a mixture of experts (MoE) architecture with parameter-efficient fine-tuning (PEFT) methods, tailored for consumer hardware to scale up AI solutions in low resource settings while balancing performance and latency tradeoffs. Additionally, our approach leverages related past experiences for similar input time series to efficiently handle both intra-series and inter-series dependencies of non-stationary data with a time-then-space modeling approach, using grouped-query attention, while mitigating the limitations of traditional forecasting techniques in handling distributional shifts. Our approach models predictive uncertainty to improve decision-making. Our framework enables on-premises customization with reduced computational and memory demands, while maintaining inference speed and data privacy/security. Extensive experiments on various real-world datasets demonstrate that our framework provides robust and accurate forecasts, significantly outperforming existing methods.

Sakhinana Sagar Srinivas, Chidaksh Ravuru, Geethan Sannidhi et al.

Semiconductor imaging and analysis are critical yet understudied in deep learning, limiting our ability for precise control and optimization in semiconductor manufacturing. We introduce a small-scale multimodal framework for analyzing semiconductor electron microscopy images (MAEMI) through vision-language instruction tuning. We generate a customized instruction-following dataset using large multimodal models on microscopic image analysis. We perform knowledge transfer from larger to smaller models through knowledge distillation, resulting in improved accuracy of smaller models on visual question answering (VQA) tasks. This approach eliminates the need for expensive, human expert-annotated datasets for microscopic image analysis tasks. Enterprises can further finetune MAEMI on their intellectual data, enhancing privacy and performance on low-cost consumer hardware. Our experiments show that MAEMI outperforms traditional methods, adapts to data distribution shifts, and supports high-throughput screening.

Sagar Srinivas Sakhinana, Shivam Gupta, Krishna Sai Sudhir Aripirala et al.

Forecasting the behaviour of complex dynamical systems such as interconnected sensor networks characterized by high-dimensional multivariate time series(MTS) is of paramount importance for making informed decisions and planning for the future in a broad spectrum of applications. Graph forecasting networks(GFNs) are well-suited for forecasting MTS data that exhibit spatio-temporal dependencies. However, most prior works of GFN-based methods on MTS forecasting rely on domain-expertise to model the nonlinear dynamics of the system, but neglect the potential to leverage the inherent relational-structural dependencies among time series variables underlying MTS data. On the other hand, contemporary works attempt to infer the relational structure of the complex dependencies between the variables and simultaneously learn the nonlinear dynamics of the interconnected system but neglect the possibility of incorporating domain-specific prior knowledge to improve forecast accuracy. To this end, we propose a hybrid architecture that combines explicit prior knowledge with implicit knowledge of the relational structure within the MTS data. It jointly learns intra-series temporal dependencies and inter-series spatial dependencies by encoding time-conditioned structural spatio-temporal inductive biases to provide more accurate and reliable forecasts. It also models the time-varying uncertainty of the multi-horizon forecasts to support decision-making by providing estimates of prediction uncertainty. The proposed architecture has shown promising results on multiple benchmark datasets and outperforms state-of-the-art forecasting methods by a significant margin. We report and discuss the ablation studies to validate our forecasting architecture.

Sagar Srinivas Sakhinana, Krishna Sai Sudhir Aripirala, Shivam Gupta et al.

Digital Twin technology creates virtual replicas of physical objects, processes, or systems by replicating their properties, data, and behaviors. This advanced technology offers a range of intelligent functionalities, such as modeling, simulation, and data-driven decision-making, that facilitate design optimization, performance estimation, and monitoring operations. Forecasting plays a pivotal role in Digital Twin technology, as it enables the prediction of future outcomes, supports informed decision-making, minimizes risks, driving improvements in efficiency, productivity, and cost reduction. Recently, Digital Twin technology has leveraged Graph forecasting techniques in large-scale complex sensor networks to enable accurate forecasting and simulation of diverse scenarios, fostering proactive and data-driven decision making. However, existing Graph forecasting techniques lack scalability for many real-world applications. They have limited ability to adapt to non-stationary environments, retain past knowledge, lack a mechanism to capture the higher order spatio-temporal dynamics, and estimate uncertainty in model predictions. To surmount the challenges, we introduce a hybrid architecture that enhances the hypergraph representation learning backbone by incorporating fast adaptation to new patterns and memory-based retrieval of past knowledge. This balance aims to improve the slowly-learned backbone and achieve better performance in adapting to recent changes. In addition, it models the time-varying uncertainty of multi-horizon forecasts, providing estimates of prediction uncertainty. Our forecasting architecture has been validated through ablation studies and has demonstrated promising results across multiple benchmark datasets, surpassing state-ofthe-art forecasting methods by a significant margin.

Sagar Srinivas Sakhinana, Krishna Sai Sudhir Aripirala, Shivam Gupta et al.

Accurately predicting the behavior of complex dynamical systems, characterized by high-dimensional multivariate time series(MTS) in interconnected sensor networks, is crucial for informed decision-making in various applications to minimize risk. While graph forecasting networks(GFNs) are ideal for forecasting MTS data that exhibit spatio-temporal dependencies, prior works rely solely on the domain-specific knowledge of time-series variables inter-relationships to model the nonlinear dynamics, neglecting inherent relational structural dependencies among the variables within the MTS data. In contrast, contemporary works infer relational structures from MTS data but neglect domain-specific knowledge. The proposed hybrid architecture addresses these limitations by combining both domain-specific knowledge and implicit knowledge of the relational structure underlying the MTS data using Knowledge-Based Compositional Generalization. The hybrid architecture shows promising results on multiple benchmark datasets, outperforming state-of-the-art forecasting methods. Additionally, the architecture models the time varying uncertainty of multi-horizon forecasts.

Sakhinana Sagar Srinivas, Akash Das, Shivam Gupta et al.

Process Flow Diagrams (PFDs) and Process and Instrumentation Diagrams (PIDs) are critical tools for industrial process design, control, and safety. However, the generation of precise and regulation-compliant diagrams remains a significant challenge, particularly in scaling breakthroughs from material discovery to industrial production in an era of automation and digitalization. This paper introduces an autonomous agentic framework to address these challenges through a twostage approach involving knowledge acquisition and generation. The framework integrates specialized sub-agents for retrieving and synthesizing multimodal data from publicly available online sources and constructs ontological knowledge graphs using a Graph Retrieval-Augmented Generation (Graph RAG) paradigm. These capabilities enable the automation of diagram generation and open-domain question answering (ODQA) tasks with high contextual accuracy. Extensive empirical experiments demonstrate the frameworks ability to deliver regulation-compliant diagrams with minimal expert intervention, highlighting its practical utility for industrial applications.

Sakhinana Sagar Srinivas, Akash Das, Shivam Gupta et al.

We present a comprehensive framework for enhancing Retrieval-Augmented Generation (RAG) systems through dynamic retrieval strategies and reinforcement fine-tuning. This approach significantly improves large language models on knowledge-intensive tasks, including opendomain question answering and complex reasoning. Our framework integrates two complementary techniques: Policy-Optimized RetrievalAugmented Generation (PORAG), which optimizes the use of retrieved information, and Adaptive Token-Layer Attention Scoring (ATLAS), which dynamically determines retrieval timing and content based on contextual needs. Together, these techniques enhance both the utilization and relevance of retrieved content, improving factual accuracy and response quality. Designed as a lightweight solution compatible with any Transformer-based LLM without requiring additional training, our framework excels in knowledge-intensive tasks, boosting output accuracy in RAG settings. We further propose CRITIC, a novel method to selectively compress key-value caches by token importance, mitigating memory bottlenecks in long-context applications. The framework also incorporates test-time scaling techniques to dynamically balance reasoning depth and computational resources, alongside optimized decoding strategies for faster inference. Experiments on benchmark datasets show that our framework reduces hallucinations, strengthens domain-specific reasoning, and achieves significant efficiency and scalability gains over traditional RAG systems. This integrated approach advances the development of robust, efficient, and scalable RAG systems across diverse applications.

Rajat Sarkar, Krishna Sai Sudhir Aripirala, Vishal Sudam Jadhav et al.

Computational Fluid Dynamics (CFD) serves as a powerful tool for simulating fluid flow across diverse industries. High-resolution CFD simulations offer valuable insights into fluid behavior and flow patterns, aiding in optimizing design features or enhancing system performance. However, as resolution increases, computational data requirements and time increase proportionately. This presents a persistent challenge in CFD. Recently, efforts have been directed towards accurately predicting fine-mesh simulations using coarse-mesh simulations, with geometry and boundary conditions as input. Drawing inspiration from models designed for super-resolution, deep learning techniques like UNets have been applied to address this challenge. However, these existing methods are limited to structured data and fail if the mesh is unstructured due to its inability to convolute. Additionally, incorporating geometry/mesh information in the training process introduces drawbacks such as increased data requirements, challenges in generalizing to unseen geometries for the same physical phenomena, and issues with robustness to mesh distortions. To address these concerns, we propose a novel framework, PointSAGE a mesh-independent network that leverages the unordered, mesh-less nature of Pointcloud to learn the complex fluid flow and directly predict fine simulations, completely neglecting mesh information. Utilizing an adaptable framework, the model accurately predicts the fine data across diverse point cloud sizes, regardless of the training dataset's dimension. We have evaluated the effectiveness of PointSAGE on diverse datasets in different scenarios, demonstrating notable results and a significant acceleration in computational time in generating fine simulations compared to standard CFD techniques.

Sakhinana Sagar Srinivas, Akash Das, Shivam Gupta et al.

The growing use of foundation models (FMs) in real-world applications demands adaptive, reliable, and efficient strategies for dynamic markets. In the chemical industry, AI-discovered materials drive innovation, but commercial success hinges on market adoption, requiring FM-driven advertising frameworks that operate in-the-wild. We present a multilingual, multimodal AI framework for autonomous, hyper-personalized advertising in B2B and B2C markets. By integrating retrieval-augmented generation (RAG), multimodal reasoning, and adaptive persona-based targeting, our system generates culturally relevant, market-aware ads tailored to shifting consumer behaviors and competition. Validation combines real-world product experiments with a Simulated Humanistic Colony of Agents to model consumer personas, optimize strategies at scale, and ensure privacy compliance. Synthetic experiments mirror real-world scenarios, enabling cost-effective testing of ad strategies without risky A/B tests. Combining structured retrieval-augmented reasoning with in-context learning (ICL), the framework boosts engagement, prevents market cannibalization, and maximizes ROAS. This work bridges AI-driven innovation and market adoption, advancing multimodal FM deployment for high-stakes decision-making in commercial marketing.

Roshni Agrawal, Sivakumar Subramanian, Venkataramana Runkana

Solar irradiance clustering can enhance solar power capacity planning and help improve forecasting models by identifying similar irradiance patterns influenced by seasonal and weather changes. In this study, we adopt an efficient two-level clustering approach to automatically identify seasons using the clear sky irradiance in first level and subsequently to identify daily cloud level as clear, cloudy and partly cloudy within each season in second level. In the second level of clustering, three methods are compared, namely, Daily Irradiance Index (DII or $β$), Euclidean Distance (ED), and Dynamic Time Warping (DTW) distance. The DII is computed as the ratio of time integral of measured irradiance to time integral of the clear sky irradiance. The identified clusters were compared quantitatively using established clustering metrics and qualitatively by comparing the mean irradiance profiles. The results clearly establish the superiority of the $β$-based clustering approach as the leader, setting a new benchmark for solar irradiance clustering studies. Moreover, $β$-based clustering remains effective even for annual data unlike the time-series methods which suffer significant performance degradation. Interestingly, contrary to expectations, ED-based clustering outperforms the more compute-intensive DTW distance-based clustering. The method has been rigorously validated using data from two distinct US locations, demonstrating robust scalability for larger datasets and potential applicability for other locations.

Neetesh Rathore, Pradeep Rathore, Arghya Basak et al.

Geometric deep learning has gained tremendous attention in both academia and industry due to its inherent capability of representing arbitrary structures. Due to exponential increase in interest towards renewable sources of energy, especially wind energy, accurate wind speed forecasting has become very important. . In this paper, we propose a novel deep learning architecture, Multi Scale Graph Wavenet for wind speed forecasting. It is based on a graph convolutional neural network and captures both spatial and temporal relationships in multivariate time series weather data for wind speed forecasting. We especially took inspiration from dilated convolutions, skip connections and the inception network to capture temporal relationships and graph convolutional networks for capturing spatial relationships in the data. We conducted experiments on real wind speed data measured at different cities in Denmark and compared our results with the state-of-the-art baseline models. Our novel architecture outperformed the state-of-the-art methods on wind speed forecasting for multiple forecast horizons by 4-5%.

Arghya Basak, Pradeep Rathore, Sri Harsha Nistala et al.

Deep learning-based time series models are being extensively utilized in engineering and manufacturing industries for process control and optimization, asset monitoring, diagnostic and predictive maintenance. These models have shown great improvement in the prediction of the remaining useful life (RUL) of industrial equipment but suffer from inherent vulnerability to adversarial attacks. These attacks can be easily exploited and can lead to catastrophic failure of critical industrial equipment. In general, different adversarial perturbations are computed for each instance of the input data. This is, however, difficult for the attacker to achieve in real time due to higher computational requirement and lack of uninterrupted access to the input data. Hence, we present the concept of universal adversarial perturbation, a special imperceptible noise to fool regression based RUL prediction models. Attackers can easily utilize universal adversarial perturbations for real-time attack since continuous access to input data and repetitive computation of adversarial perturbations are not a prerequisite for the same. We evaluate the effect of universal adversarial attacks using NASA turbofan engine dataset. We show that addition of universal adversarial perturbation to any instance of the input data increases error in the output predicted by the model. To the best of our knowledge, we are the first to study the effect of the universal adversarial perturbation on time series regression models. We further demonstrate the effect of varying the strength of perturbations on RUL prediction models and found that model accuracy decreases with the increase in perturbation strength of the universal adversarial attack. We also showcase that universal adversarial perturbation can be transferred across different models.

Pradeep Rathore, Arghya Basak, Sri Harsha Nistala et al.

Deep learning based models are vulnerable to adversarial attacks. These attacks can be much more harmful in case of targeted attacks, where an attacker tries not only to fool the deep learning model, but also to misguide the model to predict a specific class. Such targeted and untargeted attacks are specifically tailored for an individual sample and require addition of an imperceptible noise to the sample. In contrast, universal adversarial attack calculates a special imperceptible noise which can be added to any sample of the given dataset so that, the deep learning model is forced to predict a wrong class. To the best of our knowledge these targeted and universal attacks on time series data have not been studied in any of the previous works. In this work, we have performed untargeted, targeted and universal adversarial attacks on UCR time series datasets. Our results show that deep learning based time series classification models are vulnerable to these attacks. We also show that universal adversarial attacks have good generalization property as it need only a fraction of the training data. We have also performed adversarial training based adversarial defense. Our results show that models trained adversarially using Fast gradient sign method (FGSM), a single step attack, are able to defend against FGSM as well as Basic iterative method (BIM), a popular iterative attack.