Javier E. Santos

Satish Karra, Mohamed Mehana, Nicholas Lubbers et al.

Throughout computational science, there is a growing need to utilize the continual improvements in raw computational horsepower to achieve greater physical fidelity through scale-bridging over brute-force increases in the number of mesh elements. For instance, quantitative predictions of transport in nanoporous media, critical to hydrocarbon extraction from tight shale formations, are impossible without accounting for molecular-level interactions. Similarly, inertial confinement fusion simulations rely on numerical diffusion to simulate molecular effects such as non-local transport and mixing without truly accounting for molecular interactions. With these two disparate applications in mind, we develop a novel capability which uses an active learning approach to optimize the use of local fine-scale simulations for informing coarse-scale hydrodynamics. Our approach addresses three challenges: forecasting continuum coarse-scale trajectory to speculatively execute new fine-scale molecular dynamics calculations, dynamically updating coarse-scale from fine-scale calculations, and quantifying uncertainty in neural network models.

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.

Lei Liu, Javier E. Santos, Maša Prodanović et al.

Spatial nonstationarity, the location variance of features' statistical distributions, is ubiquitous in many natural settings. For example, in geological reservoirs rock matrix porosity varies vertically due to geomechanical compaction trends, in mineral deposits grades vary due to sedimentation and concentration processes, in hydrology rainfall varies due to the atmosphere and topography interactions, and in metallurgy crystalline structures vary due to differential cooling. Conventional geostatistical modeling workflows rely on the assumption of stationarity to be able to model spatial features for the geostatistical inference. Nevertheless, this is often not a realistic assumption when dealing with nonstationary spatial data and this has motivated a variety of nonstationary spatial modeling workflows such as trend and residual decomposition, cosimulation with secondary features, and spatial segmentation and independent modeling over stationary subdomains. The advent of deep learning technologies has enabled new workflows for modeling spatial relationships. However, there is a paucity of demonstrated best practice and general guidance on mitigation of spatial nonstationarity with deep learning in the geospatial context. We demonstrate the impact of two common types of geostatistical spatial nonstationarity on deep learning model prediction performance and propose the mitigation of such impacts using self-attention (vision transformer) models. We demonstrate the utility of vision transformers for the mitigation of nonstationarity with relative errors as low as 10%, exceeding the performance of alternative deep learning methods such as convolutional neural networks. We establish best practice by demonstrating the ability of self-attention networks for modeling large-scale spatial relationships in the presence of commonly observed geospatial nonstationarity.

Daniel O'Malley, Christopher W. Johnson, Javier E. Santos et al.

Continental-scale knowledge of subsurface temperature is limited by the cost and sparsity of borehole measurements, but such information is essential for geothermal resource assessment and for understanding heat transport in the shallow crust. The thermal field reflects the interaction between lithology, crustal structure, radiogenic heat production, and advective fluid flow, sometimes producing sharp anomalies that are smoothed by conventional interpolation or difficult to capture with physical models. Here we introduce In-Context Earth, a transformer-based model that uses sparse local borehole observations as geological context to predict continuous temperature-at-depth fields with calibrated uncertainty. In the contiguous United States, the model achieves a mean absolute error of 4.7 °C, outperforming the physics-informed Stanford Thermal Model, a model based on AlphaEarth embeddings, the multimodal Transparent Earth model, and universal kriging, while resolving sharper thermal gradients in geothermal provinces. Its uncertainty estimates are well calibrated, with a Kolmogorov-Smirnov statistic of 2.5%. Without finetuning, the model adapts to Alberta, Australia, and the United Kingdom (UK) using only 20 local observations at inference time, maintaining high accuracy in geologically distinct test regions with a mean absolute error of 2.2 °C in Alberta, 6.2 °C in Australia, and 5.4 °C in the UK. Interpretability analyses show that the model learns internal representations of subsurface properties it never observes during training, including seismic velocities, geochemistry, and crustal structure, and uses these representations in physically consistent ways. More broadly, this work shows that in-context learning can use sparse borehole observations for continental-scale subsurface characterization, without requiring dense measurements or region-specific retraining.

Zachary R. Fox, Janet O. Agbaje, Dakotah Maguire et al.

Air pollution is a worldwide public health threat that can cause or exacerbate many illnesses, including respiratory disease, cardiovascular disease, and some cancers. However, epidemiological studies and public health decision-making are stymied by the inability to assess pollution exposure impacts in near real time. To address this, developing accurate digital twins of environmental pollutants will enable timely data-driven analytics - a crucial step in modernizing health policy and decision-making. Although other models predict and analyze fine particulate matter exposure, they often rely on modeled input data sources and data streams that are not regularly updated. Another challenge stems from current models relying on predefined grids. In contrast, our deep-learning approach interpolates surface level PM2.5 concentrations between sparsely distributed US EPA monitoring stations in a grid-free manner. By incorporating additional, readily available datasets - including topographic, meteorological, and land-use data - we improve its ability to predict pollutant concentrations with high spatial and temporal resolution. This enables model querying at any spatial location for rapid predictions without computing over the entire grid. To ensure robustness, we randomize spatial sampling during training to enable our model to perform well in both dense and sparse monitored regions. This model is well suited for near real-time deployment because its lightweight architecture allows for fast updates in response to streaming data. Moreover, model flexibility and scalability allow it to be adapted to various geographical contexts and scales, making it a practical tool for delivering accurate and timely air quality assessments. Its capacity to rapidly evaluate multiple scenarios can be especially valuable for decision-making during public health crises.

Javier E. Santos, Yen Ting Lin

The aim of this short note is to show that Denoising Diffusion Probabilistic Model DDPM, a non-homogeneous discrete-time Markov process, can be represented by a time-homogeneous continuous-time Markov process observed at non-uniformly sampled discrete times. Surprisingly, this continuous-time Markov process is the well-known and well-studied Ornstein-Ohlenbeck (OU) process, which was developed in 1930's for studying Brownian particles in Harmonic potentials. We establish the formal equivalence between DDPM and the OU process using its analytical solution. We further demonstrate that the design problem of the noise scheduler for non-homogeneous DDPM is equivalent to designing observation times for the OU process. We present several heuristic designs for observation times based on principled quantities such as auto-variance and Fisher Information and connect them to ad hoc noise schedules for DDPM. Interestingly, we show that the Fisher-Information-motivated schedule corresponds exactly the cosine schedule, which was developed without any theoretical foundation but is the current state-of-the-art noise schedule.

Manish Bhattarai, Minh Vu, Javier E. Santos et al.

We introduce a novel method to enhance cross-language code translation from Fortran to C++ by integrating task-specific embedding alignment into a Retrieval-Augmented Generation (RAG) framework. Unlike conventional retrieval approaches that utilize generic embeddings agnostic to the downstream task, our strategy aligns the retrieval model directly with the objective of maximizing translation quality, as quantified by the CodeBLEU metric. This alignment ensures that the embeddings are semantically and syntactically meaningful for the specific code translation task. Our methodology involves constructing a dataset of 25,000 Fortran code snippets sourced from Stack-V2 dataset and generating their corresponding C++ translations using the LLaMA 3.1-8B language model. We compute pairwise CodeBLEU scores between the generated translations and ground truth examples to capture fine-grained similarities. These scores serve as supervision signals in a contrastive learning framework, where we optimize the embedding model to retrieve Fortran-C++ pairs that are most beneficial for improving the language model's translation performance. By integrating these CodeBLEU-optimized embeddings into the RAG framework, our approach significantly enhances both retrieval accuracy and code generation quality over methods employing generic embeddings. On the HPC Fortran2C++ dataset, our method elevates the average CodeBLEU score from 0.64 to 0.73, achieving a 14% relative improvement. On the Numerical Recipes dataset, we observe an increase from 0.52 to 0.60, marking a 15% relative improvement. Importantly, these gains are realized without any fine-tuning of the language model, underscoring the efficiency and practicality of our approach.

Agnese Marcato, Daniel O'Malley, Hari Viswanathan et al.

Recreating complex, high-dimensional global fields from limited data points is a grand challenge across various scientific and industrial domains. Given the prohibitive costs of specialized sensors and the frequent inaccessibility of certain regions of the domain, achieving full field coverage is typically not feasible. Therefore, the development of algorithms that intelligently improve sensor placement is of significant value. In this study, we introduce a general approach that employs differentiable programming to exploit sensor placement within the training of a neural network model in order to improve field reconstruction. We evaluated our method using two distinct datasets; the results show that our approach improved test scores. Ultimately, our method of differentiable placement strategies has the potential to significantly increase data collection efficiency, enable more thorough area coverage, and reduce redundancy in sensor deployment.

An B. Vuong, Michael T. McCann, Javier E. Santos et al.

Diffusion models are commonly interpreted as learning the score function, i.e., the gradient of the log-density of noisy data. However, this assumption implies that the target of learning is a conservative vector field, which is not enforced by the neural network architectures used in practice. We present numerical evidence that trained diffusion networks violate both integral and differential constraints required of true score functions, demonstrating that the learned vector fields are not conservative. Despite this, the models perform remarkably well as generative mechanisms. To explain this apparent paradox, we advocate a new theoretical perspective: diffusion training is better understood as flow matching to the velocity field of a Wasserstein Gradient Flow (WGF), rather than as score learning for a reverse-time stochastic differential equation. Under this view, the "probability flow" arises naturally from the WGF framework, eliminating the need to invoke reverse-time SDE theory and clarifying why generative sampling remains successful even when the neural vector field is not a true score. We further show that non-conservative errors from neural approximation do not necessarily harm density transport. Our results advocate for adopting the WGF perspective as a principled, elegant, and theoretically grounded framework for understanding diffusion generative models.

Javier E. Santos, Agnese Marcato, Roman Colman et al.

Generative diffusion models have achieved remarkable success in producing high-quality images. However, these models typically operate in continuous intensity spaces, diffusing independently across pixels and color channels. As a result, they are fundamentally ill-suited for applications involving inherently discrete quantities-such as particle counts or material units-that are constrained by strict conservation laws like mass conservation, limiting their applicability in scientific workflows. To address this limitation, we propose Discrete Spatial Diffusion (DSD), a framework based on a continuous-time, discrete-state jump stochastic process that operates directly in discrete spatial domains while strictly preserving particle counts in both forward and reverse diffusion processes. By using spatial diffusion to achieve particle conservation, we introduce stochasticity naturally through a discrete formulation. We demonstrate the expressive flexibility of DSD by performing image synthesis, class conditioning, and image inpainting across standard image benchmarks, while exactly conditioning total image intensity. We validate DSD on two challenging scientific applications: porous rock microstructures and lithium-ion battery electrodes, demonstrating its ability to generate structurally realistic samples under strict mass conservation constraints, with quantitative evaluation using state-of-the-art metrics for transport and electrochemical performance.

Arnab Mazumder, Javier E. Santos, Noah Hobbs et al.

We present the Transparent Earth, a transformer-based architecture for reconstructing subsurface properties from heterogeneous datasets that vary in sparsity, resolution, and modality, where each modality represents a distinct type of observation (e.g., stress angle, mantle temperature, tectonic plate type). The model incorporates positional encodings of observations together with modality encodings, derived from a text embedding model applied to a description of each modality. This design enables the model to scale to an arbitrary number of modalities, making it straightforward to add new ones not considered in the initial design. We currently include eight modalities spanning directional angles, categorical classes, and continuous properties such as temperature and thickness. These capabilities support in-context learning, enabling the model to generate predictions either with no inputs or with an arbitrary number of additional observations from any subset of modalities. On validation data, this reduces errors in predicting stress angle by more than a factor of three. The proposed architecture is scalable and demonstrates improved performance with increased parameters. Together, these advances make the Transparent Earth an initial foundation model for the Earth's subsurface that ultimately aims to predict any subsurface property anywhere on Earth.

Agnese Marcato, Aleksandra Pachalieva, Ryley G. Hill et al.

Accurately predicting when and how materials fail is critical to designing safe, reliable structures, mechanical systems, and engineered components that operate under stress. Yet, fracture behavior remains difficult to model across the diversity of materials, geometries, and loading conditions in real-world applications. While machine learning (ML) methods show promise, most models are trained on narrow datasets, lack robustness, and struggle to generalize. Meanwhile, physics-based simulators offer high-fidelity predictions but are fragmented across specialized methods and require substantial high-performance computing resources to explore the input space. To address these limitations, we present a data-driven foundation model for fracture prediction, a transformer-based architecture that operates across simulators, a wide range of materials (including plastic-bonded explosives, steel, aluminum, shale, and tungsten), and diverse loading conditions. The model supports both structured and unstructured meshes, combining them with large language model embeddings of textual input decks specifying material properties, boundary conditions, and solver settings. This multimodal input design enables flexible adaptation across simulation scenarios without changes to the model architecture. The trained model can be fine-tuned with minimal data on diverse downstream tasks, including time-to-failure estimation, modeling fracture evolution, and adapting to combined finite-discrete element method simulations. It also generalizes to unseen materials such as titanium and concrete, requiring as few as a single sample, dramatically reducing data needs compared to standard ML. Our results show that fracture prediction can be unified under a single model architecture, offering a scalable, extensible alternative to simulator-specific workflows.

Roman Colman, Minh Vu, Manish Bhattarai et al.

For decades, corporations and governments have relied on scanned documents to record vast amounts of information. However, extracting this information is a slow and tedious process due to the sheer volume and complexity of these records. The rise of Vision Language Models (VLMs) presents a way to efficiently and accurately extract the information out of these documents. The current automated workflow often requires a two-step approach involving the extraction of information using optical character recognition software and subsequent usage of large language models for processing this information. Unfortunately, these methods encounter significant challenges when dealing with noisy scanned documents, often requiring computationally expensive language models to handle high information density effectively. In this study, we propose PatchFinder, an algorithm that builds upon VLMs to improve information extraction. First, we devise a confidence-based score, called Patch Confidence, based on the Maximum Softmax Probability of the VLMs' output to measure the model's confidence in its predictions. Using this metric, PatchFinder determines a suitable patch size, partitions the input document into overlapping patches, and generates confidence-based predictions for the target information. Our experimental results show that PatchFinder, leveraging Phi-3v, a 4.2-billion-parameter VLM, achieves an accuracy of 94% on our dataset of 190 noisy scanned documents, outperforming ChatGPT-4o by 18.5 percentage points.

Abhishek Bihani, Hugh Daigle, Javier E. Santos et al.

Segmentation and analysis of individual pores and grains of mudrocks from scanning electron microscope images is non-trivial because of noise, imaging artifacts, variation in pixel grayscale values across images, and overlaps in grayscale values among different physical features such as silt grains, clay grains, and pores in an image, which make their identification difficult. Moreover, because grains and pores often have overlapping grayscale values, direct application of threshold-based segmentation techniques is not sufficient. Recent advances in the field of computer vision have made it easier and faster to segment images and identify multiple occurrences of such features in an image, provided that ground-truth data for training the algorithm is available. Here, we propose a deep learning SEM image segmentation model, MudrockNet based on Google's DeepLab-v3+ architecture implemented with the TensorFlow library. The ground-truth data was obtained from an image-processing workflow applied to scanning electron microscope images of uncemented muds from the Kumano Basin offshore Japan at depths < 1.1 km. The trained deep learning model obtained a pixel-accuracy about 90%, and predictions for the test data obtained a mean intersection over union (IoU) of 0.6591 for silt grains and 0.6642 for pores. We also compared our model with the random forest classifier using trainable Weka segmentation in ImageJ, and it was observed that MudrockNet gave better predictions for both silt grains and pores. The size, concentration, and spatial arrangement of the silt and clay grains can affect the petrophysical properties of a mudrock, and an automated method to accurately identify the different grains and pores in mudrocks can help improve reservoir and seal characterization for petroleum exploration and anthropogenic waste sequestration.

Javier E. Santos, Mohammed Mehana, Hao Wu et al.

Predicting the spatial configuration of gas molecules in nanopores of shale formations is crucial for fluid flow forecasting and hydrocarbon reserves estimation. The key challenge in these tight formations is that the majority of the pore sizes are less than 50 nm. At this scale, the fluid properties are affected by nanoconfinement effects due to the increased fluid-solid interactions. For instance, gas adsorption to the pore walls could account for up to 85% of the total hydrocarbon volume in a tight reservoir. Although there are analytical solutions that describe this phenomenon for simple geometries, they are not suitable for describing realistic pores, where surface roughness and geometric anisotropy play important roles. To describe these, molecular dynamics (MD) simulations are used since they consider fluid-solid and fluid-fluid interactions at the molecular level. However, MD simulations are computationally expensive, and are not able to simulate scales larger than a few connected nanopores. We present a method for building and training physics-based deep learning surrogate models to carry out fast and accurate predictions of molecular configurations of gas inside nanopores. Since training deep learning models requires extensive databases that are computationally expensive to create, we employ active learning (AL). AL reduces the overhead of creating comprehensive sets of high-fidelity data by determining where the model uncertainty is greatest, and running simulations on the fly to minimize it. The proposed workflow enables nanoconfinement effects to be rigorously considered at the mesoscale where complex connected sets of nanopores control key applications such as hydrocarbon recovery and CO2 sequestration.