Clinical notes in Electronic Health Records (EHRs) capture rich temporal information on events, clinician reasoning, and lifestyle factors often missing from structured data. Leveraging them for predictive modeling can be impactful for timely identification of chronic diseases. However, they present core natural language processing (NLP) challenges: long text, irregular event distribution, complex temporal dependencies, privacy constraints, and resource limitations. We present two complementary methods for temporally and contextually grounded risk prediction from longitudinal notes. First, we introduce HiTGNN, a hierarchical temporal graph neural network that integrates intra-note temporal event structures, inter-visit dynamics, and medical knowledge to model patient trajectories with fine-grained temporal granularity. Second, we propose ReVeAL, a lightweight, test-time framework that distills the reasoning of large language models into smaller verifier models. Applied to opportunistic screening for Type 2 Diabetes (T2D) using temporally realistic cohorts curated from private and public hospital corpora, HiTGNN achieves the highest predictive accuracy, especially for near-term risk, while preserving privacy and limiting reliance on large proprietary models. ReVeAL enhances sensitivity to true T2D cases and retains explanatory reasoning. Our ablations confirm the value of temporal structure and knowledge augmentation, and fairness analysis shows HiTGNN performs more equitably across subgroups.

Pruning has emerged as a pivotal compression strategy, introducing sparsity to enhance both memory and computational efficiency.

By synthesizing these results, we outline the first global complexity characterization of BFGS with the Armijo-Wolfe line search.

Graph classifiers are vulnerable to topological attacks.

We present the Federated Inference Resource Scheduling Toolkit (FIRST), a framework enabling Inference-as-a-Service across distributed High-Performance Computing (HPC) clusters. FIRST provides cloud-like access to diverse AI models, like Large Language Models (LLMs), on existing HPC infrastructure. Leveraging Globus Auth and Globus Compute, the system allows researchers to run parallel inference workloads via an OpenAI-compliant API on private, secure environments. This cluster-agnostic API allows requests to be distributed across federated clusters, targeting numerous hosted models. FIRST supports multiple inference backends (e.g., vLLM), auto-scales resources, maintains "hot" nodes for low-latency execution, and offers both high-throughput batch and interactive modes. The framework addresses the growing demand for private, secure, and scalable AI inference in scientific workflows, allowing researchers to generate billions of tokens daily on-premises without relying on commercial cloud infrastructure.

Federated learning (FL) enables collaborative model training without exposing clients' private data, but its deployment is often constrained by the communication cost of transmitting gradients between clients and the central server, especially under system heterogeneity where low-bandwidth clients bottleneck overall performance. Lossy compression of gradient data can mitigate this overhead, and error-bounded lossy compression (EBLC) is particularly appealing for its fine-grained utility-compression tradeoff. However, existing EBLC methods (e.g., SZ), originally designed for smooth scientific data with strong spatial locality, rely on generic predictors such as Lorenzo and interpolation for entropy reduction to improve compression ratio. Gradient tensors, in contrast, exhibit low smoothness and weak spatial correlation, rendering these predictors ineffective and leading to poor compression ratios. To address this limitation, we propose an EBLC framework tailored for FL gradient data to achieve high compression ratios while preserving model accuracy. The core of it is an innovative prediction mechanism that exploits temporal correlations across FL training rounds and structural regularities within convolutional kernels to reduce residual entropy. The predictor is compatible with standard quantizers and entropy coders and comprises (1) a cross-round magnitude predictor based on a normalized exponential moving average, and (2) a sign predictor that leverages gradient oscillation and kernel-level sign consistency. Experiments show that this new EBLC yields up to 1.53x higher compression ratios than SZ3 with lower accuracy loss. Integrated into a real-world FL framework, APPFL, it reduces end-to-end communication time by 76.1%-96.2% under various constrained-bandwidth scenarios, demonstrating strong scalability for real-world FL deployments.

Data-driven approaches using deep learning are emerging as powerful techniques to extract non-Gaussian information from cosmological large-scale structure. This work presents the first simulation-based inference (SBI) pipeline that combines weak lensing and galaxy clustering maps in a realistic Dark Energy Survey Year 3 (DES Y3) configuration and serves as preparation for a forthcoming analysis of the survey data. We develop a scalable forward model based on the CosmoGridV1 suite of N-body simulations to generate over one million self-consistent mock realizations of DES Y3 at the map level. Leveraging this large dataset, we train deep graph convolutional neural networks on the full survey footprint in spherical geometry to learn low-dimensional features that approximately maximize mutual information with target parameters. These learned compressions enable neural density estimation of the implicit likelihood via normalizing flows in a ten-dimensional parameter space spanning cosmological $w$CDM, intrinsic alignment, and linear galaxy bias parameters, while marginalizing over baryonic, photometric redshift, and shear bias nuisances. To ensure robustness, we extensively validate our inference pipeline using synthetic observations derived from both systematic contaminations in our forward model and independent Buzzard galaxy catalogs. Our forecasts yield significant improvements in cosmological parameter constraints, achieving $2-3\times$ higher figures of merit in the $Ω_m - S_8$ plane relative to our implementation of baseline two-point statistics and effectively breaking parameter degeneracies through probe combination. These results demonstrate the potential of SBI analyses powered by deep learning for upcoming Stage-IV wide-field imaging surveys.

While large language models (LLMs) are increasingly used for generating parallel scientific codes, most efforts emphasize functional correctness, often overlooking performance, especially energy efficiency. We propose LASSI-EE, an automated LLM-based refactoring framework that generates energy-efficient parallel codes through a multi-stage, iterative approach integrating runtime power profiling, energy-aware prompting, self-correcting feedback loops, and an LLM-as-a-Judge agent for automated screening of code solutions. We introduce energy-reduction@k, a novel metric that quantifies expected energy reduction when generating k code candidates and selecting the most energy-efficient, enabling systematic evaluation of multi-attempt generation strategies. Evaluating 20 HeCBench applications and two miniApps on NVIDIA A100 and AMD MI100 GPUs, a single run (k=1) with LASSI-EE delivers refactored parallel codes with an average 29% expected energy reduction at an 81% pass rate, representing a 2.8x improvement over vanilla LLM prompting. Multiple runs (k=3) achieve an average 48% expected energy reduction at a 97% pass rate. These results are consistent across devices, demonstrating LASSI-EE's effectiveness across diverse hardware architectures.

Time-series forecasting increasingly demands not only accurate observational predictions but also causal forecasting under interventional and counterfactual queries in multivariate systems. We present DoFlow, a flow based generative model defined over a causal DAG that delivers coherent observational and interventional predictions, as well as counterfactuals through the natural encoding and decoding mechanism of continuous normalizing flows (CNFs). We also provide a supporting counterfactual recovery result under certain assumptions. Beyond forecasting, DoFlow provides explicit likelihoods of future trajectories, enabling principled anomaly detection. Experiments on synthetic datasets with various causal DAG and real world hydropower and cancer treatment time series show that DoFlow achieves accurate system-wide observational forecasting, enables causal forecasting over interventional and counterfactual queries, and effectively detects anomalies. This work contributes to the broader goal of unifying causal reasoning and generative modeling for complex dynamical systems.

Capturing the structural changes that molecules undergo during chemical reactions in real space and time is a long-standing dream and an essential prerequisite for understanding and ultimately controlling femtochemistry. A key approach to tackle this challenging task is Coulomb explosion imaging, which benefited decisively from recently emerging high-repetition-rate X-ray free-electron laser sources. With this technique, information on the molecular structure is inferred from the momentum distributions of the ions produced by the rapid Coulomb explosion of molecules. Retrieving molecular structures from these distributions poses a highly non-linear inverse problem that remains unsolved for molecules consisting of more than a few atoms. Here, we address this challenge using a diffusion-based Transformer neural network. We show that the network reconstructs unknown molecular geometries from ion-momentum distributions with a mean absolute error below one Bohr radius, which is half the length of a typical chemical bond.