arXiv subjects

Srikanth Pilla

Publications and source records attributed to Srikanth Pilla.

8 recordsLinked to original sources

arXiv2026

Multi-fidelity surrogates for mechanics of composites: from co-kriging to multi-fidelity neural networks

Composite materials exhibit strongly hierarchical and anisotropic properties governed by coupled mechanisms spanning constituents, plies, laminates, structures, and manufacturing history. This intrinsic complexity makes predictive modeling of composites expensive, because repeated experiments and high-fidelity simulations are needed to cover large design spaces of material, structure, and manufacturing. Multi-fidelity surrogate modeling addresses this challenge by combining abundant, less expensive data with limited high-accuracy data to recover reliable high-fidelity predictions. This review presents a structured overview of multi-fidelity modeling for composite mechanics, covering Gaussian-process or Kriging-based methods, including co-Kriging, coregionalization models, autoregressive formulations, nonlinear autoregressive Gaussian processes, multi-fidelity deep Gaussian processes, and multi-fidelity neural networks. Their distinctions are examined in terms of cross-fidelity correlation, discrepancy representation, uncertainty quantification, and scalability. Selected examples of their applications to composites are introduced according to the roles that multi-fidelity surrogates play in engineering problems, including forward prediction for rapid exploration of material design spaces, inverse optimization for composite parameter identification and design search under limited high-fidelity access, and workflow integration, where heterogeneous data sources, constraints, and validation requirements determine model utility. Open question discussions highlight recurring challenges specific to composites, such as regime-dependent fidelity gaps associated with nonlinear damage and manufacturing history, mismatches between simulations and experiments, and uncertainty propagation across multi-fidelity models.

physics.comp-ph↗

arXiv2026

A Decision Analysis Framework for High-fidelity and Low-fidelity Systems with Applications in Manufacturing Processes

Optimizing complex manufacturing processes often involves a trade-off between data accuracy and acquisition cost. High-fidelity data are accurate but limited, while low-fidelity data are abundant but often biased. Balancing these two sources is critical for efficient manufacturing optimization. To address this challenge, we develop a decision analysis framework based on multi-fidelity Gaussian process (GP) modeling based on the Kennedy-O'Hagan (KOH) framework. We propose a systematic Bayesian calibration approach using multi-fidelity GPs that explicitly quantifies the model discrepancy, and an algorithm that combines posterior sampling of calibration parameters with predictive sampling to characterize the distribution of optimal input settings and their associated uncertainty. These components are integrated into a five-stage practical workflow for the optimization of manufacturing processes. Through an illustrative example and two real-world applications in composite cure cycle optimization and injection molding process control, we demonstrate how the framework integrates information from both high-fidelity and low-fidelity data sources to support decision-making under parameter uncertainty.

stat.ME↗

arXiv2026

A Large-Scale Dataset for Molecular Structure-Language Description via a Rule-Regularized Method

Molecular function is largely determined by structure. Accurately aligning molecular structure with natural language is therefore essential for enabling large language models (LLMs) to reason about downstream chemical tasks. However, the substantial cost of human annotation makes it infeasible to construct large-scale, high-quality datasets of structure-grounded descriptions. In this work, we propose a fully automated annotation framework for generating precise molecular descriptions that preserve complete structural details at scale. Our approach builds upon and extends a rule-based chemical nomenclature parser to interpret IUPAC names and construct enriched, structural XML metadata that explicitly encodes molecular structure. This metadata is then used to guide LLMs in producing accurate natural-language descriptions. Using this framework, we curate a large-scale dataset of approximately $163$k molecule--description pairs. A rigorous validation protocol combining LLM-based and expert human evaluation on a subset of $2,000$ molecules demonstrates a high description precision of $98.6$%. The proposed annotation framework is readily beneficial to broader chemical tasks that rely on structural descriptions, with the resulting dataset providing a reliable foundation for molecule--language alignment. The source code and dataset are hosted at https://github.com/TheLuoFengLab/MolLangData and https://huggingface.co/datasets/ChemFM/MolLangData, respectively.

cs.CL↗

arXiv2026

Uncertainty Analysis of Experimental Parameters for Reducing Warpage in Injection Molding

Injection molding is a critical manufacturing process, but controlling warpage remains a major challenge due to complex thermomechanical interactions. Simulation-based optimization is widely used to address this, yet traditional methods often overlook the uncertainty in model parameters. In this paper, we propose a data-driven framework to minimize warpage and quantify the uncertainty of optimal process settings. We employ polynomial regression models as surrogates for the injection molding simulations of a box-shaped part. By adopting a Bayesian framework, we estimate the posterior distribution of the regression coefficients. This approach allows us to generate a distribution of optimal decisions rather than a single point estimate, providing a measure of solution robustness. Furthermore, we develop a Monte Carlo-based boundary analysis method. This method constructs confidence bands for the zero-level sets of the response surfaces, helping to visualize the regions where warpage transitions between convex and concave profiles. We apply this framework to optimize four key process parameters: mold temperature, injection speed, packing pressure, and packing time. The results show that our approach finds stable process settings and clearly marks the boundaries of defects in the parameter space.

stat.ME↗

arXiv2025

Probabilistic Predictions of Process-Induced Deformation in Carbon/Epoxy Composites Using a Deep Operator Network

Fiber reinforcement and polymer matrix respond differently to manufacturing conditions due to mismatch in coefficient of thermal expansion and matrix shrinkage during curing of thermosets. These heterogeneities generate residual stresses over multiple length scales, whose partial release leads to process-induced deformation (PID), requiring accurate prediction and mitigation via optimized non-isothermal cure cycles. This study considers a unidirectional AS4 carbon fiber/amine bi-functional epoxy prepreg and models PID using a two-mechanism framework that accounts for thermal expansion/shrinkage and cure shrinkage. The model is validated against manufacturing trials to identify initial and boundary conditions, then used to generate PID responses for a diverse set of non-isothermal cure cycles (time-temperature profiles). Building on this physics-based foundation, we develop a data-driven surrogate based on Deep Operator Networks (DeepONets). A DeepONet is trained on a dataset combining high-fidelity simulations with targeted experimental measurements of PID. We extend this to a Feature-wise Linear Modulation (FiLM) DeepONet, where branch-network features are modulated by external parameters, including the initial degree of cure, enabling prediction of time histories of degree of cure, viscosity, and deformation. Because experimental data are available only at limited time instances (for example, final deformation), we use transfer learning: simulation-trained trunk and branch networks are fixed and only the final layer is updated using measured final deformation. Finally, we augment the framework with Ensemble Kalman Inversion (EKI) to quantify uncertainty under experimental conditions and to support optimization of cure schedules for reduced PID in composites.

cs.CE↗

arXiv2025

MolLangBench: A Comprehensive Benchmark for Language-Prompted Molecular Structure Recognition, Editing, and Generation

Precise recognition, editing, and generation of molecules are essential prerequisites for both chemists and AI systems tackling various chemical tasks. We present MolLangBench, a comprehensive benchmark designed to evaluate fundamental molecule-language interface tasks: language-prompted molecular structure recognition, editing, and generation. To ensure high-quality, unambiguous, and deterministic outputs, we construct the recognition tasks using automated cheminformatics tools, and curate editing and generation tasks through rigorous expert annotation and validation. MolLangBench supports the evaluation of models that interface language with different molecular representations, including linear strings, molecular images, and molecular graphs. Evaluations of state-of-the-art models reveal significant limitations: the strongest model (GPT-5) achieves $86.2\%$ and $85.5\%$ accuracy on recognition and editing tasks, which are intuitively simple for humans, and performs even worse on the generation task, reaching only $43.0\%$ accuracy. These results highlight the shortcomings of current AI systems in handling even preliminary molecular recognition and manipulation tasks. We hope MolLangBench will catalyze further research toward more effective and reliable AI systems for chemical applications.The dataset and code can be accessed at https://huggingface.co/datasets/ChemFM/MolLangBench and https://github.com/TheLuoFengLab/MolLangBench, respectively.

cs.CL↗

arXiv2024

Physically Constrained 3D Diffusion for Inverse Design of Fiber-reinforced Polymer Composite Materials

Designing fiber-reinforced polymer composites (FRPCs) with a tailored nonlinear stress-strain response can enable innovative applications across various industries. Currently, no efforts have achieved the inverse design of FRPCs that target the entire stress-strain curve. Here, we develop PC3D_Diffusion, a 3D spatial diffusion model designed for the inverse design of FRPCs. We generate 1.35 million FRPCs and calculate their stress-strain curves for training. Although the vanilla PC3D_Diffusion can generate visually appealing results, less than 10% of FRPCs generated by the vanilla model are collision-free, in which fibers do not intersect with each other. We then propose a loss-guided, learning-free approach to apply physical constraints during generation. As a result, PC3D_Diffusion can generate high-quality designs with tailored mechanical behaviors while guaranteeing to satisfy the physical constraints. PC3D_Diffusion advances FRPC inverse design and may facilitate the inverse design of other 3D materials, offering potential applications in industries reliant on materials with custom mechanical properties.

cond-mat.soft↗

arXiv2024

ChemFM as a Scaling Law Guided Foundation Model Pre-trained on Informative Chemicals

Traditional AI methods often rely on task-specific model designs and training, which constrain both the scalability of model size and generalization across different tasks. Here, we introduce ChemFM, a large foundation model specifically developed for chemicals. By conducting a series of scaling experiments, we identify UniChem as the informative molecular database for pre-training the foundation model. ChemFM comprises 3 billion parameters and is pre-trained on 178 million molecules using self-supervised causal language modeling to extract generalizable molecular representations. This model can be adapted to diverse downstream chemical applications using either full-parameter or parameter-efficient fine-tuning methods. ChemFM consistently outperforms state-of-the-art task-specific AI models across all tested tasks. Notably, it achieves up to 67.48% performance improvement across 34 property prediction benchmarks, up to 33.80% reduction in mean average deviation between conditioned and actual properties of generated molecules in conditional molecular generation tasks, and up to 3.7% top-1 accuracy improvement across 4 reaction prediction datasets. Moreover, ChemFM demonstrates its superior performance in predicting antibiotic activity and cytotoxicity, highlighting its potential to advance the discovery of novel antibiotics. Furthermore, we demonstrate that, as a foundation model, ChemFM exhibits strong data efficiency, requiring significantly fewer labeled training samples to achieve state-of-the-art performance. We anticipate that ChemFM will significantly advance chemistry research by providing a foundation model capable of effectively generalizing across a broad range of tasks with minimal additional training.

cs.CE↗