Nathan DeBardeleben

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.

Landon Dyken, Sharmistha Chakrabarti, Nathan Debardeleben et al.

Recent work has shown that implicit neural representations (INRs) can be trained to effectively compress structured and unstructured volume data, allowing for direct data querying with a reduced memory footprint. However, as existing INRs for unstructured volumes do not encode geometry, they require partial mesh storage for later sampling, limiting achievable compression. At the same time, novel view synthesis methods have shown that explicit collections of 3D Gaussians can be used to accurately visualize volume data. In this work, we introduce an explicit model for volume data compression based on 3D Gaussian primitives. We reinterpret collections of 3D Gaussians as an explicit representation of a scalar field and use a sampling strategy that reconstructs scalar values at spatial locations through weighted aggregation of intersecting Gaussians. We develop optimized CUDA-accelerated pipelines for structured and unstructured model sampling, loss functions that encourage accurate domain encoding by our models, and a novel sampling-error based densification strategy. Our explicit formulation naturally encodes domain geometry, eliminating the need for mesh storage in unstructured volumes and introducing significantly higher compression opportunities. Compared to existing INRs, we demonstrate that our explicit model achieves competitive reconstruction quality with significant training speedups on structured volumes, while markedly outperforming in all metrics on unstructured volumes.

Rahul Somasundaram, Adela Habib, Khanh Dang et al.

Atomistic simulations are central to materials design, but their execution involves complex, multi-step workflows that require significant human expertise. Here, we present an agent-based system embedded within the URSA (Universal Research and Scientific Agent) framework that automates the design, execution, and validation of atomistic simulations, demonstrated using the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) tool. Our system autonomously selects interatomic potentials, constructs and runs simulations, and performs iterative error recovery within a closed-loop workflow. We evaluate the scientific reliability of the agent by benchmarking its outputs against LAVA, a high-throughput toolkit for LAMMPS and the Vienna Ab initio Simulation Package (VASP) calculations. Our framework reduces manual intervention and trial-and-error, thereby improving the rigor, reproducibility, and scalability of atomistic modeling.

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.