A Banerjee

Sutanay Choudhury, Anwesha Banerjee, Udishnu Sanyal et al.

Catalysts are essential for sustainable chemical manufacturing, yet discovering novel architectures remains a bottleneck dominated by trial-and-error experimentation and computationally intensive screening. In complex reactions such as electrochemical carbon dioxide reduction, product selectivity is governed by dynamic interfacial, electrolyte, and potential factors as well as kinetic pathway competition. Conventional descriptor-based machine learning and computational potentials struggle to resolve these mechanistic branch points, primarily relying on static ground-state descriptors or bulk structural correlations rather than end-to-end topological pathway analysis. Here, we show that frontier language models, when strictly constrained to reason over explicit reaction networks, can discover novel catalysts by identifying the physical levers that govern pathway competition. We developed a human-AI co-thinking framework that enforces network invariance to extract testable hypotheses from complex chemical graphs. Applied to CO2 electroreduction, the framework identified ketene desorption and hydroxide capture as the acetate-forming pathway, and predicted a distinct adsorbed CO and CH2 coupling route to ketene. By isolating actionable control levers, specifically local alkalinity, controlled iron incorporation, and restricted interfacial proton-donor accessibility, the framework guided the prospective synthesis of a copper-iron oxide catalyst demonstrating a threefold increase in acetate selectivity over matched Cu-rich baselines. This mechanism-guided reasoning architecture shifts the computational paradigm from retrospective statistical prediction to forward-looking hypothesis generation, providing a broadly applicable blueprint for mechanism-guided materials discovery.

Yash Pulse, Yong-Bin Kang, Abhik Banerjee et al.

Fault diagnostics and recovery in smart factories is challenging because critical information is dispersed across manuals of multiple machines which are interconnected through the manufacturing process. Large Language Models (LLMs) can provide a promising approach. In this paper, we propose FactoryLLM, a safe and open-source AI playground designed for evaluating different LLM-based retrieval-augmented generation (RAG) models by analysing documents from multiple machines across the manufacturing process. FactoryLLM enables the user to configure the LLM, and assess performance when reasoning over multiple documents, through a dual evaluation setup using both RAGAS and NVIDIA's LLM-as-a-Judge metrics. FactoryLLM is safe because it allows users to run local or open-source LLMs without sharing sensitive industrial data, providing a controlled environment for experimentation. We demonstrate the efficacy of FactoryLLM through a case study which involves an Autonomous Intelligent Vehicle and its Mobile Planner software, evaluating three LLMs across 30 maintenance queries derived from approximately 600 pages of cross-machine documentation. The results suggest that FactoryLLM is effective in cross-machine document reasoning: every model achieved a groundedness score above 0.88. The full code and documentation for community to test FactoryLLM with their manufacturing specific scenarios are publicly available.

Edwin H. Wintermute, Harmon Bhasin, Christina M. Agapakis et al.

As AI agents are incorporated into life science workflows, the capabilities that speed discovery might also enable misuse. We present BioSecBench-Refusal, a benchmark for risk identification and refusal behavior for biological research tasks. The benchmark pairs 61 Routine tasks, legitimate analyses adapted from the published literature, with 46 Red-Team tasks, fictional scenarios that resemble real research but conceal a biosecurity hazard. Across 16 model-harness configurations, refusal rates ranged from 7\% to 74\% on Routine tasks and 1\% to 62\% on Red-Team tasks, with many configurations refusing legitimate Routine work at comparable or higher rates than concealed hazards. Refusals were most often triggered by provider API filters applied prior to agentic reasoning. However, models given room to reason showed the potential to identify more real threats. We release BioSecBench-Refusal as a tool for model developers to calibrate capability and caution for agentic biotech R\&D.

Christopher Gou, Aditya Banerjee, Jiaxuan Wang et al.

Integrating unstructured data into relational database systems is increasingly important as demand grows for natural language querying and analysis. A semantic join, joining two tables under a natural-language predicate, can be evaluated with a large language model (LLM), but comparing every pair of tuples requires O(M x N) LLM invocations and is cost-prohibitive at scale. Existing systems reduce this cost but typically commit to a single fixed strategy (e.g., embedding similarity or one batched scheme) regardless of the data or the join predicate. We propose an LLM-agent-based decision pipeline that optimizes semantic joins by matching the execution strategy to the characteristics of the underlying tables. An LLM advisor routes each join to one of two strategies: a Cluster Join, which prunes candidates via unsupervised embedding clustering and sample-based filtering, or a Classifier strategy for predicates that reduce to a shared discrete label set. Across three diverse datasets (IMDb reviews, email contradictions, and Stack Overflow tags), the advisor consistently identifies the optimal execution strategy for each workload. This dynamic routing proves decisive: it outperforms adaptive block join (ABJ) by 20-33 F1 points across all datasets while consuming fewer tokens on two of the three, and achieves higher F1 scores than featurized-decomposition join (FDJ) at one to two orders of magnitude lower token cost.

Dana Rezazadegan, Atie Kia, Phongpadid Nandavong et al.

Dyslexic learners increasingly use artificial intelligence (AI) tools to support reading, writing, organisation, and study-related tasks. However, their lived experiences with these tools remain largely underexamined. This paper proposes DysLexLens, a low-resource LLM framework, designed to analyse dyslexic learners experience with AI through online forum discussions. DysLexLens is designed as an end-to-end, evidence-traceable architecture which transforms noisy social media posts into a dictionary-driven corpora, provides knowledge-graph (KG)-based question reasoning, generates verifiable query responses, and enables response evaluation through quantitative and human-grounded assessment. DysLexLens has four key features. First, it employs a dictionary-driven filtering method to construct a more focused Reddit corpus on dyslexia and AI, filtering out noisy and weakly related posts to improve the relevance of data collected from low-resource forum contexts. Second, it integrates LLM-assisted semantic analysis with KG-based query reasoning to uncover meaningful patterns. Third, it has quantitative evaluation metrics (RAGAS and Query Robustness) to measure LLM-generated response performance. Fourth, it provides structured qualitative validation guidelines for assessing response quality, with a specific focus on hallucination and evidence alignment. We demonstrate the effectiveness of DysLexLens using dyslexia-related Reddit forum data and 30 questions. The results show its potential generalisability to other low-resource forum data contexts. DysLexLens, sample data, questions and evaluation results are available at Github to support reproducibility.

Ian Diks, Zhen Yang, Arjun Banerjee et al.

Single-cell studies require analysts to convert raw measurements into specific biological claims through multi-step workflows and integration of metadata, assay context, and auxiliary evidence. Existing AI-biology benchmarks largely measure broad knowledge, executable workflows, or local analysis steps. We introduce scBench-Long, a benchmark for long-horizon single-cell biology in which agents must recover scientific conclusions from raw or near-raw data without prescribed methods. The benchmark contains 21 evaluations spanning melanoma CD8 T-cell reactivity, CD8 RNA+ATAC regulatory inference, human--monkey chimera development, KRAS-driven lung tumor aging, and lethal COVID-19 lung pathology. Tasks cover paired scRNA/TCR sequencing, RNA and chromatin profiling, cross-species transcriptomics, combinatorial scRNA-seq, single-nucleus RNA-seq, immune repertoires, ortholog maps, ligand--receptor resources, and validation evidence. Candidate claims are reproduced, reviewed, and converted into controlled answer vocabularies with deterministic grading and trajectory rubrics. Across 1,068 completed trajectories, the strongest model--harness pair passes 16/63 runs (25.4\%). scBench-Long evaluates whether agents can move beyond local analysis steps and make complex scientific claims that are supported by single-cell data.

Mathew Mithra Noel, Arindam Banerjee, Yug D. Oswal et al.

The performance of supervised machine learning models is directly related to the quality of the training dataset. In particular, the presence of significantly many outliers in the training data can lead to low accuracy because popular loss function like the Mean Squared Error (MSE) assign very high importance to large errors. The Mean Absolute Error (MAE) loss assigns equal importance to all errors and is most robust to outliers, but suffers from being non-differentiable at the origin. MAE also has large derivative values close to its minimum leading to instability and oscillations during training. Thus differentiable approximations to MAE namely Huber and Log-Cosh losses were introduced for robust regression tasks. This paper introduces two new infinitely differentiable loss functions that more closely approximate the MAE loss and provide improved performance on regression tasks with significantly many outliers in the training dataset. A comparison of the performance of regression models with different loss functions on a wide variety of benchmarks and datasets is presented to demonstrate the superior performance of the Square Root Loss (SRL) and Smooth Mean Absolute Error (SMAE) losses proposed in this paper. The SRL loss is shown to be strictly convex and the SMAE loss is shown to be strictly quasi-convex. Given the fundamental importance of linear regression, two new robust linear regression models are presented.

Rajasree Sarkar, Aditya Satish Patil, Arunava Banerjee et al.

Multi-fuel compression-ignition engines offer fuel flexibility but introduce uncertain, time-varying fuel reactivity, represented by cetane number (CN), which complicates cycle-to-cycle combustion-phasing control. This work formulates CA50 regulation under latent CN variation as a partially observable sequential decision problem and systematically evaluates controllers with increasing temporal and representational capacity, including LinUCB, history-augmented contextual bandits, observation-only DDPG, recurrent DDPG, and a proposed GRU-guided RL framework. A Gaussian-process surrogate trained on experimental multi-fuel engine data provides a controlled and reproducible evaluation environment. Results show that myopic and fixed-history bandit methods degrade under CN variation, observation-only RL suffers from latent-state aliasing, and generic recurrence is insufficient when CN evolves rapidly. The proposed framework learns a compact GRU-based representation of fuel reactivity from combustion history and conditions both actor and critic on this estimated signal rather than oracle CN. By training the policy on the same imperfect fuel-reactivity information available at deployment, the controller avoids train-deploy inconsistency in conventional online estimate-then-control pipelines. Across unseen CN trajectories, the policy achieves stable CA50 regulation with mean absolute tracking error below 0.25° CA at the training setpoint, while producing smooth, physically consistent SOI and glow-plug-power actuation. These results show that combustion control under latent, continuously evolving fuel dynamics requires more than standalone estimation or generic recurrence. By aligning fuel-reactivity inference with control policy learning, the proposed framework enables reactivity-aware decision-making using the same estimated state available during deployment.

Yash Pulse, Yong-Bin Kang, Abhik Banerjee et al.

Process twins provide real-time representations of entire production processes. By capturing how process steps interact, rather than monitoring a single machine in isolation as an asset-based digital twin does, they have the potential to drive efficiency gains across the whole process. However, developing a process twin is costly. It requires accurately modelling the entire production process: its process steps, the equipment and product-specific settings each step uses, and its process variations. The resulting model must then be bound to live operational data. We present FacProcessTwin, a system that leverages a large language model (LLM) to reduce this development time, building a process twin from a plant's process documentation and natural-language input from an operator. FacProcessTwin generates this complete process model and then automatically binds its process steps to live operational data. The generated model and its data bindings are rendered as an interactive process diagram through which manufacturing personnel can monitor and correct the system's autonomous decisions, such as resolving uncertainty at safety-critical binding steps. We evaluate FacProcessTwin through a real-world case study of an Australian food manufacturer, covering 16 production process flows that span chilled, frozen, and aseptic shelf-stable product categories and include process variations within the same product. The results show that FacProcessTwin generates these process models accurately (a mean F1 of 95.2% against ground truth) and builds each twin in roughly a sixth of the manual time. Its human-in-the-loop governance then keeps the safety-critical bindings correct: at ambiguous tags where a single-pass baseline silently mis-binds 75.0% of the time, FacProcessTwin defers to the operator and mis-binds none.

Arundhuti Banerjee, David Daou

Rapid and accurate flood prediction is essential for disaster response and mitigation planning. Synthetic Aperture Radar (SAR) sensors in satellites are well-suited for this purpose because they operate independently of weather and daylight conditions. Although SAR-based data enable all-weather flood monitoring, distinguishing flooded land from permanent water remains a significant challenge, particularly when flooding is defined strictly as inundated land. This study provides a comprehensive comparison of convolutional neural network (CNN) and vision transformer architectures for multi-class flood segmentation using Sentinel-1 SAR imagery, specifically trained to separate flooded land from permanent water bodies and land. Three state-of-the-art (SOTA)CNN-based models, U-Net, U-Net++, and DeepLabV3 with ResNet-34 backbone, and three SegFormer variants (b0,b1,b2) were evaluated in two benchmark datasets, the ETCI NASA dataset and SenFloods11, using scene-based data splits to ensure a realistic assessment of spatial generalization. The results demonstrate that SegFormer-b2 significantly outperforms the U-Net baseline on the ETCI dataset (higher flood IoU across all 7 test scenes in the Wilcoxon signed-rank test), while after fine-tuning on Sen1Floods11, the advantage narrows to within the range of scene variability and is concentrated in spatially fragmented flood events. The study includes both qualitative and quantitative explainability techniques to visually comprehend model decisions and systematically assess prediction reliability. Qualitative analysis reveals that SegFormer-b2 produces more spatially coherent Grad-CAM activations focused on flood-relevant features, while U-Net generates more informative uncertainty estimates along flood boundaries.

Rajasree Sarkar, Arunava Banerjee, Sathya Aswath Govind Raju et al.

Multi-fuel compression ignition (CI) engines offer superior power density and fuel flexibility. However, achieving consistent and optimal combustion phasing across a wide range of operating conditions remains a major challenge, particularly in the presence of modeling uncertainties. This paper presents a novel, data-driven real-time uncertainty compensation framework for combustion control in multi-fuel CI engines. The proposed approach introduces a pseudo-engine speed that enables dynamic adaptation of control inputs in response to uncertainty affecting the engine. To model the underlying combustion process, a Gaussian Process Regression (GPR) model is first trained on available input-output data, capturing the nonlinear and fuel-dependent behavior across varying operating conditions. Control inputs are then synthesized through model inversion of the learned GPR surrogate and augmented with an uncertainty compensator designed to mitigate deviations caused by dynamic variations in operating conditions and model inaccuracies. This integrated control strategy allows for real-time input corrections within a finite number of combustion cycles. Theoretical analysis establishes finite-time convergence guarantees for the proposed controller. Simulation results demonstrate that the proposed method steers the combustion phasing to the desired value in real-time, providing a scalable and adaptive control solution for multi-fuel CI engine operation.

Arnesh Banerjee, Ayushi Bhattacharjee

The "First Proof" benchmark [1] posed ten research-level mathematics questions to the strongest publicly available LLMs and found them consistently wrong-not silent, but confidently, fluently wrong. This paper asks why. Working from the per-question post-mortems in First Proof's Appendix A, I identify four failure modes: citation fabrication (F1), premise smuggling (F2), silent problem reformulation (F3), and local-to-global compatibility gaps (F4). I then audit eight one-shot proofs generated by Gemini 2.5 Flash on Questions 1, 2, and 5 of the benchmark, using two instruments built specifically to surface F1 and F2. The central finding is uncomfortable for anyone who sees retrieval-augmented generation (RAG) as the obvious fix: not one of the eight proofs contained a confirmed fabricated citation, yet every single one contained at least one load-bearing claim asserted as a "fundamental result" or "standard argument" with no justification attached. That failure mode-F2, premise smuggling-is invisible to citation verification by design. A premise-audit instrument I introduce flags it at 100% precision (5/5 judge-confirmed flags are true positives) and 50% proof-level recall in this corpus. The taxonomy and the audit together suggest that the right long-term objective is building inference-time pipelines that prevent these failure modes from occurring, not just detecting them after the fact. Index Terms--Large language models, mathematical reasoning, hallucination, premise smuggling, failure-mode taxonomy.