Argonne National Laboratory logoArgonne National Laboratory
We present the first circularly polarized Floquet engineering time-resolved Resonant Inelastic X-ray Scattering (tr-RIXS) experiment in H3_3LiIr2_2O6_6, an iridium-based Kitaev system. Our calculations and experimental results are consistent with the modification of the low energy magnetic excitations in H3_3LiIr2_2O6_6 only during illumination by the laser pulse, consistent with the Floquet engineering of the exchange interactions. However, the penetration length mismatch between the X-ray probe and laser pump and the intrinsic complexity of Kitaev magnets prevented us from unequivocally extracting towards which ground H3_3LiIr2_2O6_6 was driven. We outline possible solutions to these challenges for Floquet stabilization and observation of the Kitaev Quantum Spin Liquid limit by RIXS.
APACE is a computational framework that optimizes AlphaFold2 for supercomputing environments, significantly accelerating protein structure prediction. The system delivers speedups of up to two orders of magnitude and efficiently generates diverse conformational ensembles, transforming prediction times from weeks to minutes.
Hemoglycin, a space polymer of glycine and iron, has been identified in the carbonaceous chondritic meteorites Allende, Acfer 086, Kaba, Sutters Mill and Orgueil. Its core form has a mass of 1494Da and is basically an antiparallel pair of polyglycine strands linked at each end by an iron atom. The polymer forms two- and three- dimensional lattices with an inter-vertex distance of 4.9nm. Here the extraction technique for meteorites is applied to a 2.1Gya fossil stromatolite to reveal the presence of hemoglycin by mass spectrometry. Intact ooids from a recent (3,000Ya) stromatolite exhibited the same visible hemoglycin fluorescence in response to x-rays as an intact crystal from the Orgueil meteorite. X-ray analysis confirmed the existence in ooids of an internal 3-dimensional lattice of 4.9nm inter-vertex spacing, matching the spacing of lattices in meteoritic crystals. FTIR measurements of acid-treated ooid and a Sutters Mill meteoritic crystal both show the presence, via the splitting of the Amide I band, of an extended anti-parallel beta sheet structure. It seems probable that the copious in-fall of carbonaceous meteoritic material, from Archaean times onward, has left traces of hemoglycin in sedimentary carbonates and potentially has influenced ooid formation.
· +2
A comprehensive, brain-inspired framework integrates diverse research areas of LLM-based intelligent agents, encompassing individual architecture, collaborative systems, and safety. The framework formally conceptualizes agent components, maps AI capabilities to human cognition to identify research gaps, and outlines a roadmap for developing autonomous, adaptive, and safe AI.
596
SciCode introduces a research coding benchmark featuring 80 complex scientific problems and 338 subproblems, meticulously curated by domain scientists from diverse natural science fields. The benchmark reveals that state-of-the-art language models can solve only 4.6% of main problems in a realistic setting, demonstrating significant limitations in scientific knowledge and integrated problem-solving.
Large language models experience substantial drops in problem-solving accuracy as context length increases, regardless of retrieval efficacy or token-level distraction, with open-source models showing up to a 24.2% drop in MMLU accuracy despite 97% perfect retrieval.
Analyzing stop-and-go waves at the scale of miles and hours of data is an emerging challenge in traffic research. In the past, datasets were of limited scale and could be easily analyzed by hand or with rudimentary methods to identify a very limited set of traffic waves present within the data. This paper introduces an automatic and scalable stop-and-go wave identification method capable of capturing wave generation, propagation, dissipation, as well as bifurcation and merging, which have previously been observed only very rarely. Using a concise and simple critical-speed based definition of a stop-and-go wave, the proposed method identifies all wave boundaries that encompass spatio-temporal points where vehicle speed is below a chosen critical speed. The method is built upon a graph-based representation of the spatio-temporal points associated with stop-and-go waves, specifically wave front (start) points and wave tail (end) points, and approaches the solution as a graph component identification problem. The method is implemented in Python and demonstrated on a large-scale dataset, I-24 MOTION INCEPTION. New insights revealed from this demonstration with emerging phenomena include: (a) we demonstrate that waves do generate, propagate, and dissipate at a scale (miles and hours) and ubiquity never observed before; (b) wave fronts and tails travels at a consistent speed for a critical speed between 10-20 mph, with propagation variation across lanes, where wave speed on the outer lane are less consistent compared to those on the inner lane; (c) wave fronts and tails propagate at different speeds; (d) wave boundaries capture rich and non-trivial wave topologies, highlighting the complexity of waves.
We develop ImageNet-Think, a multimodal reasoning dataset designed to aid the development of Vision Language Models (VLMs) with explicit reasoning capabilities. Our dataset is built on 250,000 images from ImageNet21k dataset, providing structured thinking tokens and corresponding answers. Our synthetic dataset is generated by two state-of-the-art VLMs: GLM-4.1V-9B-Thinking and Kimi-VL-A3B-Thinking-2506. Each image is accompanied by two pairs of thinking-answer sequences, creating a resource for training and evaluating multimodal reasoning models. We capture the step-by-step reasoning process of VLMs and the final descriptive answers. Our goal with this dataset is to enable the development of more robust VLMs while contributing to the broader understanding of multimodal reasoning mechanisms. The dataset and evaluation benchmarks will be publicly available to aid research in reasoning/thinking multimodal VLMs.
Latent-CFM integrates pretrained deep latent variable models into the Conditional Flow Matching framework to efficiently generate high-quality data. This approach achieves up to 50% faster training and superior sample fidelity across various datasets, including the generation of physically consistent 2D Darcy flow fields.
OmniCast presents a masked latent diffusion model capable of unifying probabilistic weather forecasting across medium-range and subseasonal-to-seasonal (S2S) timescales. The model achieves state-of-the-art performance in S2S forecasting, matching or surpassing traditional numerical weather prediction (NWP) systems beyond day 10, while also demonstrating orders-of-magnitude faster inference.
2
·
The rapid advancement and deployment of AI systems have created an urgent need for standard safety-evaluation frameworks. This paper introduces AILuminate v1.0, the first comprehensive industry-standard benchmark for assessing AI-product risk and reliability. Its development employed an open process that included participants from multiple fields. The benchmark evaluates an AI system's resistance to prompts designed to elicit dangerous, illegal, or undesirable behavior in 12 hazard categories, including violent crimes, nonviolent crimes, sex-related crimes, child sexual exploitation, indiscriminate weapons, suicide and self-harm, intellectual property, privacy, defamation, hate, sexual content, and specialized advice (election, financial, health, legal). Our method incorporates a complete assessment standard, extensive prompt datasets, a novel evaluation framework, a grading and reporting system, and the technical as well as organizational infrastructure for long-term support and evolution. In particular, the benchmark employs an understandable five-tier grading scale (Poor to Excellent) and incorporates an innovative entropy-based system-response evaluation. In addition to unveiling the benchmark, this report also identifies limitations of our method and of building safety benchmarks generally, including evaluator uncertainty and the constraints of single-turn interactions. This work represents a crucial step toward establishing global standards for AI risk and reliability evaluation while acknowledging the need for continued development in areas such as multiturn interactions, multimodal understanding, coverage of additional languages, and emerging hazard categories. Our findings provide valuable insights for model developers, system integrators, and policymakers working to promote safer AI deployment.
Researchers from the University of Chicago, University of Würzburg, University of Ulm, and Argonne National Laboratory provide a comprehensive survey of 417 synthetic data generation (SDG) models over the last decade, classifying them across 20 types and 42 subtypes. The work details architectural interdependencies, data type suitability, and highlights critical gaps in standardized evaluation and the neglected aspect of computational costs in the field.
OpenMC successfully demonstrates performance portability for Monte Carlo particle transport across Intel, NVIDIA, and AMD GPUs using a single OpenMP target offloading codebase. It achieved over 1 billion particles per second on complex reactor simulations and established Intel's Ponte Vecchio Max 1550 as a leading GPU architecture by outperforming NVIDIA A100, GH200, and AMD MI250X GPUs.
We present component-separated polarization maps of the cosmic microwave background (CMB) and Galactic thermal dust emission, derived using data from the BICEP/Keck experiments through the 2018 observing season and Planck. By employing a maximum-likelihood method that utilizes observing matrices, we produce unbiased maps of the CMB and dust signals. We outline the computational challenges and demonstrate an efficient implementation of the component map estimator. We show methods to compute and characterize power spectra of these maps, opening up an alternative way to infer the tensor-to-scalar ratio from our data. We compare the results of this map-based separation method with the baseline BICEP/Keck analysis. Our analysis demonstrates consistency between the two methods, finding an 84% correlation between the pipelines.
LUMINA introduces an unsupervised framework for detecting hallucinations in Retrieval-Augmented Generation (RAG) systems by quantifying external context and internal knowledge utilization signals. The method consistently achieves over 0.9 AUROC on RAG hallucination benchmarks, outperforming prior utilization-based approaches by up to 13%, and is competitive with supervised methods without requiring labeled data.
MIST, a family of molecular foundation models, provides broad chemical space coverage and accurately predicts diverse molecular properties by leveraging a novel Smirk tokenizer and large-scale self-supervised pretraining. The models achieve state-of-the-art performance across over 400 chemical tasks and implicitly learn fundamental chemical concepts, while scaling law analyses highlight dataset diversity as a primary bottleneck for efficient foundation model development.
Machine learning interatomic potentials (MLIPs) have revolutionized the modeling of materials and molecules by directly fitting to ab initio data. However, while these models excel at capturing local and semi-local interactions, they often prove insufficient when an explicit and efficient treatment of long-range interactions is required. To address this limitation, we introduce Reciprocal-Space Attention (RSA), a framework designed to capture long-range interactions in the Fourier domain. RSA can be integrated with any existing local or semi-local MLIP framework. The central contribution of this work is the mapping of a linear-scaling attention mechanism into Fourier space, enabling the explicit modeling of long-range interactions such as electrostatics and dispersion without relying on predefined charges or other empirical assumptions. We demonstrate the effectiveness of our method as a long-range correction to the MACE backbone across diverse benchmarks, including dimer binding curves, dispersion-dominated layered phosphorene exfoliation, and the molecular dipole density of bulk water. Our results show that RSA consistently captures long-range physics across a broad range of chemical and materials systems. The code and datasets for this work is available at this https URL
1
PixCell, a diffusion-based generative foundation model, creates high-fidelity synthetic histopathology images conditioned by self-supervised UNI-2h embeddings. Trained on a 30.8 million patch dataset, it achieves state-of-the-art image quality and enables controllable generation and virtual staining, demonstrating synthetic data can effectively substitute real data for self-supervised learning.
There are no more papers matching your filters at the moment.