Ayan Biswas

Mengdi Chu, Jiaxin Yang, Angus G. Forbes et al.

Modeling temporal evolution is important to analyzing and reasoning about scientific phenomena, yet most machine learning methods provide deterministic forward predictions that overlook multiple plausible outcomes and rarely support backward reasoning, limiting their usefulness in practical scientific workflows. We present a framework that integrates diffusion-based generative modeling with interactive visual analytics for scientific exploration. We introduce DiffUNet^2, a conditional diffusion model that enables bidirectional, any-to-any generation across time and captures distributions of plausible system evolutions. Built upon the model, our interactive system supports branching timeline exploration, user-guided state editing, and probability-space navigation, enabling scientists to actively explore alternative hypotheses rather than passively observe predictions. We evaluate the model on 5 datasets across different scientific domains to validate its predictive accuracy and probability-space ensemble quality. In collaboration with domain experts, we demonstrate the effectiveness of our approach in supporting practical scientific temporal data analysis workflows. By integrating modeling and visual interaction, our approach enables scientists to interactively explore system dynamics, transforming generative models into tools for hypothesis-driven scientific analysis.

Mengdi Chu, Yang Liu, Ayan Biswas et al.

Recent physics foundation models claim general spatiotemporal forecasting ability, yet their evaluations often collapse performance into a single average score under a fixed training distribution. This makes it difficult to determine whether a model has learned generalizable physical dynamics or only performs well under particular settings. We construct a benchmark with 8 physical dynamics, 3 training-data mixtures, and 25 test regimes induced by dynamic-scale and initial-condition complexity shifts, covering in-distribution, distribution-shift, and out-of-distribution settings. We evaluate five physics foundation model architectures and four model variants per architecture (scratch and three pretrained sizes), resulting in 60,000 measurements. Our results show that current physics foundation models behave as conditional rather than universal generalists: their generality depends on the physical regime, temporal scale, initial-condition setting, pretraining, model size, and architecture. Improving the training data distribution only partially mitigates this limitation. Pretraining and scaling are also unable to reliably remove their ability biases. We argue that improving physics foundation models requires moving beyond scaling models or expanding data, toward learning mechanisms that better capture transferable physical knowledge across regimes, temporal scales, and distribution shifts.

Jingyi Shen, Haoyu Li, Jiayi Xu et al.

Deep learning based latent representations have been widely used for numerous scientific visualization applications such as isosurface similarity analysis, volume rendering, flow field synthesis, and data reduction, just to name a few. However, existing latent representations are mostly generated from raw data in an unsupervised manner, which makes it difficult to incorporate domain interest to control the size of the latent representations and the quality of the reconstructed data. In this paper, we present a novel importance-driven latent representation to facilitate domain-interest-guided scientific data visualization and analysis. We utilize spatial importance maps to represent various scientific interests and take them as the input to a feature transformation network to guide latent generation. We further reduced the latent size by a lossless entropy encoding algorithm trained together with the autoencoder, improving the storage and memory efficiency. We qualitatively and quantitatively evaluate the effectiveness and efficiency of latent representations generated by our method with data from multiple scientific visualization applications.

Manish Bhattarai, Javier E. Santos, Shawn Jones et al.

The advent of large language models (LLMs) has significantly advanced the field of code translation, enabling automated translation between programming languages. However, these models often struggle with complex translation tasks due to inadequate contextual understanding. This paper introduces a novel approach that enhances code translation through Few-Shot Learning, augmented with retrieval-based techniques. By leveraging a repository of existing code translations, we dynamically retrieve the most relevant examples to guide the model in translating new code segments. Our method, based on Retrieval-Augmented Generation (RAG), substantially improves translation quality by providing contextual examples from which the model can learn in real-time. We selected RAG over traditional fine-tuning methods due to its ability to utilize existing codebases or a locally stored corpus of code, which allows for dynamic adaptation to diverse translation tasks without extensive retraining. Extensive experiments on diverse datasets with open LLM models such as Starcoder, Llama3-70B Instruct, CodeLlama-34B Instruct, Granite-34B Code Instruct, and Mixtral-8x22B, as well as commercial LLM models like GPT-3.5 Turbo and GPT-4o, demonstrate our approach's superiority over traditional zero-shot methods, especially in translating between Fortran and CPP. We also explored varying numbers of shots i.e. examples provided during inference, specifically 1, 2, and 3 shots and different embedding models for RAG, including Nomic-Embed, Starencoder, and CodeBERT, to assess the robustness and effectiveness of our approach.

Mahindra Rautela, Alexander Most, Siddharth Mansingh et al.

Most PDE foundation models are pretrained and fine-tuned on fluid-centric benchmarks. Their utility under extreme-loading material dynamics remains unclear. We benchmark out-of-distribution transfer on two discontinuity-dominated regimes in which shocks, evolving interfaces, and fracture produce highly non-smooth fields: shock-driven multi-material interface dynamics (perturbed layered interface or PLI) and dynamic fracture/failure evolution (FRAC). We formulate the downstream task as terminal-state prediction, i.e., learning a long-horizon map that predicts the final state directly from the first snapshot without intermediate supervision. Using a unified training and evaluation protocol, we evaluate two open-source pretrained PDE foundation models, POSEIDON and MORPH, and compare fine-tuning from pretrained weights against training from scratch across training-set sizes to quantify sample efficiency under distribution shift.

Derek DeSantis, Ayan Biswas, Earl Lawrence et al.

We propose a new method for combining in situ buoy measurements with Earth system models (ESMs) to improve the accuracy of temperature predictions in the ocean. The technique utilizes the dynamics \textit{and} modes identified in ESMs alongside buoy measurements to improve accuracy while preserving features such as seasonality. We use this technique, which we call Dynamic Basis Function Interpolation, to correct errors in localized temperature predictions made by the Model for Prediction Across Scales Ocean component (MPAS-O) with the Global Drifter Program's in situ ocean buoy dataset.

Roxana Bujack, Li-Ta Lo, Ethan Stam et al.

Recent advances in AI enable the automatic generation of visualizations directly from textual prompts using agentic workflows. However, visualizations produced via one-shot generative methods often suffer from insufficient quality, typically requiring a human in the loop to refine the outputs. Human evaluation, though effective, is costly and impractical at scale. To alleviate this problem, we propose an automated metric that evaluates visualization quality without relying on extensive human-labeled datasets. Instead, our approach uses the original underlying data as implicit ground truth. Specifically, we introduce a method that measures visualization quality by assessing the reconstruction accuracy of the original data from the visualization itself. This reconstruction-based metric provides an autonomous and scalable proxy for thorough human evaluation, facilitating more efficient and reliable AI-driven visualization workflows.

Mahindra Singh Rautela, Alexander Most, Siddharth Mansingh et al.

We introduce MORPH, a shape-agnostic, autoregressive foundation model for partial differential equations (PDEs). MORPH is built on a convolutional vision transformer backbone that seamlessly handles heterogeneous spatiotemporal datasets of varying data dimensionality (1D--3D) at different resolutions, multiple fields with mixed scalar and vector components. The architecture combines (i) component-wise convolution, which jointly processes scalar and vector channels to capture local interactions, (ii) inter-field cross-attention, which models and selectively propagates information between different physical fields, (iii) axial attentions, which factorizes full spatiotemporal self-attention along individual spatial and temporal axes to reduce computational burden while retaining expressivity. We pretrain multiple model variants on a diverse collection of heterogeneous PDE datasets and evaluate transfer to a range of downstream prediction tasks. Using both full-model fine-tuning and parameter-efficient low-rank adapters (LoRA), MORPH outperforms models trained from scratch in both zero-shot and full-shot generalization. Across extensive evaluations, MORPH matches or surpasses strong baselines and recent state-of-the-art models. Collectively, these capabilities present a flexible and powerful backbone for learning from heterogeneous and multimodal nature of scientific observations, charting a path toward scalable and data-efficient scientific machine learning. The source code, datasets, and models are publicly available at https://github.com/lanl/MORPH.

Di Fan, Ayan Biswas, James Paul Ahrens

Wildfires present intricate challenges for prediction, necessitating the use of sophisticated machine learning techniques for effective modeling\cite{jain2020review}. In our research, we conducted a thorough assessment of various machine learning algorithms for both classification and regression tasks relevant to predicting wildfires. We found that for classifying different types or stages of wildfires, the XGBoost model outperformed others in terms of accuracy and robustness. Meanwhile, the Random Forest regression model showed superior results in predicting the extent of wildfire-affected areas, excelling in both prediction error and explained variance. Additionally, we developed a hybrid neural network model that integrates numerical data and image information for simultaneous classification and regression. To gain deeper insights into the decision-making processes of these models and identify key contributing features, we utilized eXplainable Artificial Intelligence (XAI) techniques, including TreeSHAP, LIME, Partial Dependence Plots (PDP), and Gradient-weighted Class Activation Mapping (Grad-CAM). These interpretability tools shed light on the significance and interplay of various features, highlighting the complex factors influencing wildfire predictions. Our study not only demonstrates the effectiveness of specific machine learning models in wildfire-related tasks but also underscores the critical role of model transparency and interpretability in environmental science applications.

Nishath Rajiv Ranasinghe, Shawn M. Jones, Michal Kucer et al.

Large Language Models (LLMs) are increasingly being leveraged for generating and translating scientific computer codes by both domain-experts and non-domain experts. Fortran has served as one of the go to programming languages in legacy high-performance computing (HPC) for scientific discoveries. Despite growing adoption, LLM-based code translation of legacy code-bases has not been thoroughly assessed or quantified for its usability. Here, we studied the applicability of LLM-based translation of Fortran to C++ as a step towards building an agentic-workflow using open-weight LLMs on two different computational platforms. We statistically quantified the compilation accuracy of the translated C++ codes, measured the similarity of the LLM translated code to the human translated C++ code, and statistically quantified the output similarity of the Fortran to C++ translation.

Ayan Biswas, Terece L. Turton, Nishath Rajiv Ranasinghe et al.

We present VizGenie, a self-improving, agentic framework that advances scientific visualization through large language model (LLM) by orchestrating of a collection of domain-specific and dynamically generated modules. Users initially access core functionalities--such as threshold-based filtering, slice extraction, and statistical analysis--through pre-existing tools. For tasks beyond this baseline, VizGenie autonomously employs LLMs to generate new visualization scripts (e.g., VTK Python code), expanding its capabilities on-demand. Each generated script undergoes automated backend validation and is seamlessly integrated upon successful testing, continuously enhancing the system's adaptability and robustness. A distinctive feature of VizGenie is its intuitive natural language interface, allowing users to issue high-level feature-based queries (e.g., ``visualize the skull"). The system leverages image-based analysis and visual question answering (VQA) via fine-tuned vision models to interpret these queries precisely, bridging domain expertise and technical implementation. Additionally, users can interactively query generated visualizations through VQA, facilitating deeper exploration. Reliability and reproducibility are further strengthened by Retrieval-Augmented Generation (RAG), providing context-driven responses while maintaining comprehensive provenance records. Evaluations on complex volumetric datasets demonstrate significant reductions in cognitive overhead for iterative visualization tasks. By integrating curated domain-specific tools with LLM-driven flexibility, VizGenie not only accelerates insight generation but also establishes a sustainable, continuously evolving visualization practice. The resulting platform dynamically learns from user interactions, consistently enhancing support for feature-centric exploration and reproducible research in scientific visualization.

Alexander Most, Joseph Winjum, Ayan Biswas et al.

Retrieval-Augmented Generation (RAG) has become a popular technique for enhancing the reliability and utility of Large Language Models (LLMs) by grounding responses in external documents. Traditional RAG systems rely on Optical Character Recognition (OCR) to first process scanned documents into text. However, even state-of-the-art OCRs can introduce errors, especially in degraded or complex documents. Recent vision-language approaches, such as ColPali, propose direct visual embedding of documents, eliminating the need for OCR. This study presents a systematic comparison between a vision-based RAG system (ColPali) and more traditional OCR-based pipelines utilizing Llama 3.2 (90B) and Nougat OCR across varying document qualities. Beyond conventional retrieval accuracy metrics, we introduce a semantic answer evaluation benchmark to assess end-to-end question-answering performance. Our findings indicate that while vision-based RAG performs well on documents it has been fine-tuned on, OCR-based RAG is better able to generalize to unseen documents of varying quality. We highlight the key trade-offs between computational efficiency and semantic accuracy, offering practical guidance for RAG practitioners in selecting between OCR-dependent and vision-based document retrieval systems in production environments.

Mahindra Rautela, Alexander Scheinker, Bradley Love et al.

PDE foundation models are typically pretrained on large, diverse corpora of PDE datasets and can be adapted to new settings with limited task-specific data. However, most downstream evaluations focus on forward problems, such as autoregressive rollout prediction. In this work, we study an inverse problem in inertial confinement fusion (ICF): estimating system parameters (inputs) from multi-modal, snapshot-style observations (outputs). Using the open JAG benchmark, which provides hyperspectral X-ray images and scalar observables per simulation, we finetune the PDE foundation model and train a lightweight task-specific head to jointly reconstruct hyperspectral images and regress system parameters. The fine-tuned model achieves accurate hyperspectral reconstruction (test MSE 1.2e-3) and strong parameter-estimation performance (up to R^2=0.995). Data-scaling experiments (5%-100% of the training set) show consistent improvements in both reconstruction and regression losses as the amount of training data increases, with the largest marginal gains in the low-data regime. Finally, finetuning from pretrained MORPH weights outperforms training the same architecture from scratch, demonstrating that foundation-model initialization improves sample efficiency for data-limited inverse problems in ICF.

Haoyu Li, Isaac J Michaud, Ayan Biswas et al.

Almost all scientific data have uncertainties originating from different sources. Gaussian process regression (GPR) models are a natural way to model data with Gaussian-distributed uncertainties. GPR also has the benefit of reducing I/O bandwidth and storage requirements for large scientific simulations. However, the reconstruction from the GPR models suffers from high computation complexity. To make the situation worse, classic approaches for visualizing the data uncertainties, like probabilistic marching cubes, are also computationally very expensive, especially for data of high resolutions. In this paper, we accelerate the level-crossing probability calculation efficiency on GPR models by subdividing the data spatially into a hierarchical data structure and only reconstructing values adaptively in the regions that have a non-zero probability. For each region, leveraging the known GPR kernel and the saved data observations, we propose a novel approach to efficiently calculate an upper bound for the level-crossing probability inside the region and use this upper bound to make the subdivision and reconstruction decisions. We demonstrate that our value occurrence probability estimation is accurate with a low computation cost by experiments that calculate the level-crossing probability fields on different datasets.

Abu Bucker Siddik, Diane Oyen, Alexander Most et al.

We introduce Small PDE U-Net Solver (SPUS), a compact and efficient foundation model (FM) designed as a unified neural operator for solving a wide range of partial differential equations (PDEs). Unlike existing state-of-the-art PDE FMs-primarily based on large complex transformer architectures with high computational and parameter overhead-SPUS leverages a lightweight residual U-Net-based architecture that has been largely underexplored as a foundation model architecture in this domain. To enable effective learning in this minimalist framework, we utilize a simple yet powerful auto-regressive pretraining strategy which closely replicates the behavior of numerical solvers to learn the underlying physics. SPUS is pretrained on a diverse set of fluid dynamics PDEs and evaluated across 6 challenging unseen downstream PDEs spanning various physical systems. Experimental results demonstrate that SPUS using residual U-Net based architecture achieves state-of-the-art generalization on these downstream tasks while requiring significantly fewer parameters and minimal fine-tuning data, highlighting its potential as a highly parameter-efficient FM for solving diverse PDE systems.

Siddharth Mansingh, James Amarel, Ragib Arnab et al.

Partial Differential Equations (PDEs) are the bedrock for modern computational sciences and engineering, and inherently computationally expensive. While PDE foundation models have shown much promise for simulating such complex spatio-temporal phenomena, existing models remain constrained by the pretraining datasets and struggle with auto-regressive rollout performance, especially in out-of-distribution (OOD) cases. Furthermore, they have significant compute and training data requirements which hamper their use in many critical applications. Inspired by recent advances in ``thinking" strategies used in large language models (LLMs), we introduce the first test-time computing (TTC) strategy for PDEs that utilizes computational resources during inference to achieve more accurate predictions with fewer training samples and smaller models. We accomplish this with two types of reward models that evaluate predictions of a stochastic based model for spatio-temporal consistency. We demonstrate this method on compressible Euler-equation simulations from the PDEGym benchmark and show that TTC captures improved predictions relative to standard non-adaptive auto-regressive inference. This TTC framework marks a foundational step towards more advanced reasoning algorithms or PDE modeling, inluding building reinforcement-learning-based approaches, potentially transforming computational workflows in physics and engineering.

Michael Grosskopf, Kellin Rumsey, Ayan Biswas et al.

The next generation of Department of Energy supercomputers will be capable of exascale computation. For these machines, far more computation will be possible than that which can be saved to disk. As a result, users will be unable to rely on post-hoc access to data for uncertainty quantification and other statistical analyses and there will be an urgent need for sophisticated machine learning algorithms which can be trained in situ. Algorithms deployed in this setting must be highly scalable, memory efficient and capable of handling data which is distributed across nodes as spatially contiguous partitions. One suitable approach involves fitting a sparse variational Gaussian process (SVGP) model independently and in parallel to each spatial partition. The resulting model is scalable, efficient and generally accurate, but produces the undesirable effect of constructing discontinuous response surfaces due to the disagreement between neighboring models at their shared boundary. In this paper, we extend this idea by allowing for a small amount of communication between neighboring spatial partitions which encourages better alignment of the local models, leading to smoother spatial predictions and a better fit in general. Due to our decentralized communication scheme, the proposed extension remains highly scalable and adds very little overhead in terms of computation (and none, in terms of memory). We demonstrate this Partitioned SVGP (PSVGP) approach for the Energy Exascale Earth System Model (E3SM) and compare the results to the independent SVGP case.

Sarika Mishra, Ayan Biswas, Satyajeet Patil et al.

Free space quantum communication assumes importance as it is a precursor for satellite-based quantum communication needed for secure key distribution over longer distances. Prepare and measure protocols like BB84 consider the satellite as a trusted device, which is fraught with security threat looking at the current trend for satellite-based optical communication. Therefore, entanglement-based protocols must be preferred, so that one can consider the satellite as an untrusted device too. The current work reports the implementation of BBM92 protocol, an entanglement-based QKD protocol over 200 m distance using an indigenous facility developed at Physical Research Laboratory (PRL), Ahmedabad, India. Our results show the effect of atmospheric aerosols on sift key rate, and eventually, secure key rate. Such experiments are important to validate the models to account for the atmospheric effects on the key rates achieved through satellite-based QKD.

Subhashis Hazarika, Ayan Biswas, Phillip J. Wolfram et al.

With the increasing computational power of current supercomputers, the size of data produced by scientific simulations is rapidly growing. To reduce the storage footprint and facilitate scalable post-hoc analyses of such scientific data sets, various data reduction/summarization methods have been proposed over the years. Different flavors of sampling algorithms exist to sample the high-resolution scientific data, while preserving important data properties required for subsequent analyses. However, most of these sampling algorithms are designed for univariate data and cater to post-hoc analyses of single variables. In this work, we propose a multivariate sampling strategy which preserves the original variable relationships and enables different multivariate analyses directly on the sampled data. Our proposed strategy utilizes principal component analysis to capture the variance of multivariate data and can be built on top of any existing state-of-the-art sampling algorithms for single variables. In addition, we also propose variants of different data partitioning schemes (regular and irregular) to efficiently model the local multivariate relationships. Using two real-world multivariate data sets, we demonstrate the efficacy of our proposed multivariate sampling strategy with respect to its data reduction capabilities as well as the ease of performing efficient post-hoc multivariate analyses.

Qun Liu, Subhashis Hazarika, John M. Patchett et al.

Data modeling and reduction for in situ is important. Feature-driven methods for in situ data analysis and reduction are a priority for future exascale machines as there are currently very few such methods. We investigate a deep-learning based workflow that targets in situ data processing using autoencoders. We propose a Residual Autoencoder integrated Residual in Residual Dense Block (RRDB) to obtain better performance. Our proposed framework compressed our test data into 66 KB from 2.1 MB per 3D volume timestep.

Soumya Dutta, Ayan Biswas, James Ahrens

With increasing computing capabilities of modern supercomputers, the size of the data generated from the scientific simulations is growing rapidly. As a result, application scientists need effective data summarization techniques that can reduce large-scale multivariate spatiotemporal data sets while preserving the important data properties so that the reduced data can answer domain-specific queries involving multiple variables with sufficient accuracy. While analyzing complex scientific events, domain experts often analyze and visualize two or more variables together to obtain a better understanding of the characteristics of the data features. Therefore, data summarization techniques are required to analyze multi-variable relationships in detail and then perform data reduction such that the important features involving multiple variables are preserved in the reduced data. To achieve this, in this work, we propose a data sub-sampling algorithm for performing statistical data summarization that leverages pointwise information theoretic measures to quantify the statistical association of data points considering multiple variables and generates a sub-sampled data that preserves the statistical association among multi-variables. Using such reduced sampled data, we show that multivariate feature query and analysis can be done effectively. The efficacy of the proposed multivariate association driven sampling algorithm is presented by applying it on several scientific data sets.

Baibhab Chatterjee, Priyadarshini Panda, Shovan Maity et al.

Neuromorphic computing, inspired by the brain, promises extreme efficiency for certain classes of learning tasks, such as classification and pattern recognition. The performance and power consumption of neuromorphic computing depends heavily on the choice of the neuron architecture. Digital neurons (Dig-N) are conventionally known to be accurate and efficient at high speed, while suffering from high leakage currents from a large number of transistors in a large design. On the other hand, analog/mixed-signal neurons are prone to noise, variability and mismatch, but can lead to extremely low-power designs. In this work, we will analyze, compare and contrast existing neuron architectures with a proposed mixed-signal neuron (MS-N) in terms of performance, power and noise, thereby demonstrating the applicability of the proposed mixed-signal neuron for achieving extreme energy-efficiency in neuromorphic computing. The proposed MS-N is implemented in 65 nm CMOS technology and exhibits > 100X better energy-efficiency across all frequencies over two traditional digital neurons synthesized in the same technology node. We also demonstrate that the inherent error-resiliency of a fully connected or even convolutional neural network (CNN) can handle the noise as well as the manufacturing non-idealities of the MS-N up to certain degrees. Notably, a system-level implementation on MNIST datasets exhibits a worst-case increase in classification error by 2.1% when the integrated noise power in the bandwidth is ~ 0.1 uV2, along with +-3σ amount of variation and mismatch introduced in the transistor parameters for the proposed neuron with 8-bit precision.