Daily Papers

Organic reaction mechanisms are the stepwise elementary reactions by which reactants form intermediates and products, and are fundamental to understanding chemical reactivity and designing new molecules and reactions. Although large language models (LLMs) have shown promise in understanding chemical tasks such as synthesis design, it is unclear to what extent this reflects genuine chemical reasoning capabilities, i.e., the ability to generate valid intermediates, maintain chemical consistency, and follow logically coherent multi-step pathways. We address this by introducing oMeBench, the first large-scale, expert-curated benchmark for organic mechanism reasoning in organic chemistry. It comprises over 10,000 annotated mechanistic steps with intermediates, type labels, and difficulty ratings. Furthermore, to evaluate LLM capability more precisely and enable fine-grained scoring, we propose oMeS, a dynamic evaluation framework that combines step-level logic and chemical similarity. We analyze the performance of state-of-the-art LLMs, and our results show that although current models display promising chemical intuition, they struggle with correct and consistent multi-step reasoning. Notably, we find that using prompting strategy and fine-tuning a specialist model on our proposed dataset increases performance by 50% over the leading closed-source model. We hope that oMeBench will serve as a rigorous foundation for advancing AI systems toward genuine chemical reasoning.

Modern language models are trained on large, unstructured datasets consisting of trillions of tokens and obtained by crawling the web. The unstructured nature makes it difficult to reason about their contents and develop systematic approaches to data curation. In this paper, we unpack monolithic web corpora by developing taxonomies of their contents and organizing them into domains. We introduce WebOrganizer, a framework for organizing web pages in terms of both their topic and format. Using these two complementary notions of domains, we automatically annotate pre-training data by distilling annotations from a large language model into efficient classifiers. This allows us to study how data from different domains should be mixed to improve models on downstream tasks, and we show that we can combine insights about effective topics and formats to further boost performance. We demonstrate that our domain mixing also improves existing methods that select data based on quality. Furthermore, we study and compare how quality-based methods will implicitly change the domain mixture. Overall, our work demonstrates that constructing and mixing domains provides a valuable complement to quality-based data curation methods, opening new avenues for effective and insightful pre-training data curation.

The rapid proliferation of Claude agent skills has raised the central question of how to effectively leverage, manage, and scale the agent skill ecosystem. In this paper, we propose AgentSkillOS, the first principled framework for skill selection, orchestration, and ecosystem-level management. AgentSkillOS comprises two stages: (i) Manage Skills, which organizes skills into a capability tree via node-level recursive categorization for efficient discovery; and (ii) Solve Tasks, which retrieves, orchestrates, and executes multiple skills through DAG-based pipelines. To evaluate the agent's ability to invoke skills, we construct a benchmark of 30 artifact-rich tasks across five categories: data computation, document creation, motion video, visual design, and web interaction. We assess the quality of task outputs using LLM-based pairwise evaluation, and the results are aggregated via a Bradley-Terry model to produce unified quality scores. Experiments across three skill ecosystem scales (200 to 200K skills) show that tree-based retrieval effectively approximates oracle skill selection, and that DAG-based orchestration substantially outperforms native flat invocation even when given the identical skill set. Our findings confirm that structured composition is the key to unlocking skill potential. Our GitHub repository is available at:https://github.com/ynulihao/AgentSkillOS.

Synthetic insider threat benchmarks face a consistency problem: corpora generated without an external factual constraint cannot rule out cross-artifact contradictions. The CERT dataset -- the field's canonical benchmark -- is also static, lacks cross-surface correlation scenarios, and predates the LLM era. We present OrgForge-IT, a verifiable synthetic benchmark in which a deterministic simulation engine maintains ground truth and language models generate only surface prose, making cross-artifact consistency an architectural guarantee. The corpus spans 51 simulated days, 2,904 telemetry records at a 96.4% noise rate, and four detection scenarios designed to defeat single-surface and single-day triage strategies across three threat classes and eight injectable behaviors. A ten-model leaderboard reveals several findings: (1) triage and verdict accuracy dissociate - eight models achieve identical triage F1=0.80 yet split between verdict F1=1.0 and 0.80; (2) baseline false-positive rate is a necessary companion to verdict F1, with models at identical verdict accuracy differing by two orders of magnitude on triage noise; (3) victim attribution in the vishing scenario separates tiers - Tier A models exonerate the compromised account holder while Tier B models detect the attack but misclassify the victim; (4) rigid multi-signal thresholds structurally exclude single-surface negligent insiders, demonstrating the necessity of parallel, threat-class-specific triage pipelines; and (5) agentic software-engineering training acts as a force multiplier for multi-day temporal correlation, but only when paired with frontier-level parameter scale. Finally, prompt sensitivity analysis reveals that unstructured prompts induce vocabulary hallucination, motivating a two-track scoring framework separating prompt adherence from reasoning capability. OrgForge-IT is open source under the MIT license.

Evaluating retrieval-augmented generation (RAG) pipelines requires corpora where ground truth is knowable, temporally structured, and cross-artifact properties that real-world datasets rarely provide cleanly. Existing resources such as the Enron corpus carry legal ambiguity, demographic skew, and no structured ground truth. Purely LLM-generated synthetic data solves the legal problem but introduces a subtler one: the generating model cannot be prevented from hallucinating facts that contradict themselves across documents.We present OrgForge, an open-source multi-agent simulation framework that enforces a strict physics-cognition boundary: a deterministic Python engine maintains a SimEvent ground truth bus; large language models generate only surface prose, constrained by validated proposals. An actor-local clock enforces causal timestamp correctness across all artifact types, eliminating the class of timeline inconsistencies that arise when timestamps are sampled independently per document. We formalize three graph-dynamic subsystems stress propagation via betweenness centrality, temporal edge-weight decay, and Dijkstra escalation routing that govern organizational behavior independently of any LLM. Running a configurable N-day simulation, OrgForge produces interleaved Slack threads, JIRA tickets, Confluence pages, Git pull requests, and emails, all traceable to a shared, immutable event log. We additionally describe a causal chain tracking subsystem that accumulates cross-artifact evidence graphs per incident, a hybrid reciprocal-rank-fusion recurrence detector for identifying repeated failure classes, and an inbound/outbound email engine that routes vendor alerts, customer complaints, and HR correspondence through gated causal chains with probabilistic drop simulation. OrgForge is available under the MIT license.

Organizing unstructured image collections into semantic clusters is a long-standing challenge. Traditional deep clustering techniques address this by producing a single data partition, whereas multiple clustering methods uncover diverse alternative partitions-but only when users predefine the clustering criteria. Yet expecting users to specify such criteria a priori for large, unfamiliar datasets is unrealistic. In this work, we introduce the task of Open-ended Semantic Multiple Clustering (OpenSMC), which aims to automatically discover clustering criteria from large, unstructured image collections, revealing interpretable substructures without human input. Our framework, X-Cluster: eXploratory Clustering, treats text as a reasoning proxy: it concurrently scans the entire image collection, proposes candidate criteria in natural language, and groups images into meaningful clusters per criterion. To evaluate progress, we release COCO-4c and Food-4c benchmarks, each annotated with four grouping criteria. Experiments show that X-Cluster effectively reveals meaningful partitions and enables downstream applications such as bias discovery and social media image popularity analysis. We will open-source code and data to encourage reproducibility and further research.

Formulating optimization problems for industrial applications demands significant manual effort and domain expertise. While Large Language Models (LLMs) show promise in automating this process, evaluating their performance remains difficult due to the absence of robust metrics. Existing solver-based approaches often face inconsistency, infeasibility issues, and high computational costs. To address these issues, we propose ORGEval, a graph-theoretic evaluation framework for assessing LLMs' capabilities in formulating linear and mixed-integer linear programs. ORGEval represents optimization models as graphs, reducing equivalence detection to graph isomorphism testing. We identify and prove a sufficient condition, when the tested graphs are symmetric decomposable (SD), under which the Weisfeiler-Lehman (WL) test is guaranteed to correctly detect isomorphism. Building on this, ORGEval integrates a tailored variant of the WL-test with an SD detection algorithm to evaluate model equivalence. By focusing on structural equivalence rather than instance-level configurations, ORGEval is robust to numerical variations. Experimental results show that our method can successfully detect model equivalence and produce 100\% consistent results across random parameter configurations, while significantly outperforming solver-based methods in runtime, especially on difficult problems. Leveraging ORGEval, we construct the Bench4Opt dataset and benchmark state-of-the-art LLMs on optimization modeling. Our results reveal that although optimization modeling remains challenging for all LLMs, DeepSeek-V3 and Claude-Opus-4 achieve the highest accuracies under direct prompting, outperforming even leading reasoning models.

Grammatical Error Correction has seen significant progress with the recent advancements in deep learning. As those methods require huge amounts of data, synthetic datasets are being built to fill this gap. Unfortunately, synthetic datasets are not organic enough in some cases and even require clean data to start with. Furthermore, most of the work that has been done is focused mostly on English. In this work, we introduce a new organic data-driven approach, clean insertions, to build parallel Turkish Grammatical Error Correction datasets from any organic data, and to clean the data used for training Large Language Models. We achieve state-of-the-art results on two Turkish Grammatical Error Correction test sets out of the three publicly available ones. We also show the effectiveness of our method on the training losses of training language models.

Organ segmentation is a fundamental task in medical imaging since it is useful for many clinical automation pipelines. However, some tasks do not require full segmentation. Instead, a classifier can identify the selected organ without segmenting the entire volume. In this study, we demonstrate a classifier based method to obtain organ labels in real time by using a large context size with a sparse data sampling strategy. Although our method operates as an independent classifier at query locations, it can generate full segmentations by querying grid locations at any resolution, offering faster performance than segmentation algorithms. We compared our method with existing segmentation techniques, demonstrating its superior runtime potential for practical applications in medical imaging.

This paper explores the task of radiology report generation, which aims at generating free-text descriptions for a set of radiographs. One significant challenge of this task is how to correctly maintain the consistency between the images and the lengthy report. Previous research explored solving this issue through planning-based methods, which generate reports only based on high-level plans. However, these plans usually only contain the major observations from the radiographs (e.g., lung opacity), lacking much necessary information, such as the observation characteristics and preliminary clinical diagnoses. To address this problem, the system should also take the image information into account together with the textual plan and perform stronger reasoning during the generation process. In this paper, we propose an observation-guided radiology report generation framework (ORGAN). It first produces an observation plan and then feeds both the plan and radiographs for report generation, where an observation graph and a tree reasoning mechanism are adopted to precisely enrich the plan information by capturing the multi-formats of each observation. Experimental results demonstrate that our framework outperforms previous state-of-the-art methods regarding text quality and clinical efficacy

Organic Solar Cells are a promising technology for solving the clean energy crisis in the world. However, generating candidate chemical compounds for solar cells is a time-consuming process requiring thousands of hours of laboratory analysis. For a solar cell, the most important property is the power conversion efficiency which is dependent on the highest occupied molecular orbitals (HOMO) values of the donor molecules. Recently, machine learning techniques have proved to be very useful in building predictive models for HOMO values of donor structures of Organic Photovoltaic Cells (OPVs). Since experimental datasets are limited in size, current machine learning models are trained on data derived from calculations based on density functional theory (DFT). Molecular line notations such as SMILES or InChI are popular input representations for describing the molecular structure of donor molecules. The two types of line representations encode different information, such as SMILES defines the bond types while InChi defines protonation. In this work, we present an ensemble deep neural network architecture, called SINet, which harnesses both the SMILES and InChI molecular representations to predict HOMO values and leverage the potential of transfer learning from a sizeable DFT-computed dataset- Harvard CEP to build more robust predictive models for relatively smaller HOPV datasets. Harvard CEP dataset contains molecular structures and properties for 2.3 million candidate donor structures for OPV while HOPV contains DFT-computed and experimental values of 350 and 243 molecules respectively. Our results demonstrate significant performance improvement from the use of transfer learning and leveraging both molecular representations.

Multi-organ medical segmentation is a crucial component of medical image processing, essential for doctors to make accurate diagnoses and develop effective treatment plans. Despite significant progress in this field, current multi-organ segmentation models often suffer from inaccurate details, dependence on geometric prompts and loss of spatial information. Addressing these challenges, we introduce a novel model named CRISP-SAM2 with CRoss-modal Interaction and Semantic Prompting based on SAM2. This model represents a promising approach to multi-organ medical segmentation guided by textual descriptions of organs. Our method begins by converting visual and textual inputs into cross-modal contextualized semantics using a progressive cross-attention interaction mechanism. These semantics are then injected into the image encoder to enhance the detailed understanding of visual information. To eliminate reliance on geometric prompts, we use a semantic prompting strategy, replacing the original prompt encoder to sharpen the perception of challenging targets. In addition, a similarity-sorting self-updating strategy for memory and a mask-refining process is applied to further adapt to medical imaging and enhance localized details. Comparative experiments conducted on seven public datasets indicate that CRISP-SAM2 outperforms existing models. Extensive analysis also demonstrates the effectiveness of our method, thereby confirming its superior performance, especially in addressing the limitations mentioned earlier. Our code is available at: https://github.com/YU-deep/CRISP\_SAM2.git.

The objective of Radiology Report Generation (RRG) is to automatically generate coherent textual analyses of diseases based on radiological images, thereby alleviating the workload of radiologists. Current AI-based methods for RRG primarily focus on modifications to the encoder-decoder model architecture. To advance these approaches, this paper introduces an Organ-Regional Information Driven (ORID) framework which can effectively integrate multi-modal information and reduce the influence of noise from unrelated organs. Specifically, based on the LLaVA-Med, we first construct an RRG-related instruction dataset to improve organ-regional diagnosis description ability and get the LLaVA-Med-RRG. After that, we propose an organ-based cross-modal fusion module to effectively combine the information from the organ-regional diagnosis description and radiology image. To further reduce the influence of noise from unrelated organs on the radiology report generation, we introduce an organ importance coefficient analysis module, which leverages Graph Neural Network (GNN) to examine the interconnections of the cross-modal information of each organ region. Extensive experiments an1d comparisons with state-of-the-art methods across various evaluation metrics demonstrate the superior performance of our proposed method.

In the digital age, the dynamics of customer service are evolving, driven by technological advancements and the integration of Large Language Models (LLMs). This research paper introduces a groundbreaking approach to automating customer service using LangChain, a custom LLM tailored for organizations. The paper explores the obsolescence of traditional customer support techniques, particularly Frequently Asked Questions (FAQs), and proposes a paradigm shift towards responsive, context-aware, and personalized customer interactions. The heart of this innovation lies in the fusion of open-source methodologies, web scraping, fine-tuning, and the seamless integration of LangChain into customer service platforms. This open-source state-of-the-art framework, presented as "Sahaay," demonstrates the ability to scale across industries and organizations, offering real-time support and query resolution. Key elements of this research encompass data collection via web scraping, the role of embeddings, the utilization of Google's Flan T5 XXL, Base and Small language models for knowledge retrieval, and the integration of the chatbot into customer service platforms. The results section provides insights into their performance and use cases, here particularly within an educational institution. This research heralds a new era in customer service, where technology is harnessed to create efficient, personalized, and responsive interactions. Sahaay, powered by LangChain, redefines the customer-company relationship, elevating customer retention, value extraction, and brand image. As organizations embrace LLMs, customer service becomes a dynamic and customer-centric ecosystem.

We introduce Neural Organ Transplantation (NOT), a modular adaptation framework that enables trained transformer layers to function as reusable transferable checkpoints for domain adaptation. Unlike conventional fine-tuning approaches that tightly couple trained parameters to specific model instances and training data, NOT extracts contiguous layer subsets ("donor organs") from pre-trained models, trains them independently on domain-specific data, and saves them as standalone checkpoint files that can be transplanted into compatible recipient models without access to the original training data. Through experiments on three decoder-only transformer architectures spanning 124M to 20B parameters (GPT-2, TinyLlama, and GPT-OSS), we demonstrate that donor transplantation substantially outperforms existing adaptation methods, achieving an order-of-magnitude improvement in perplexity over LoRA while training significantly faster. The method exhibits position dependence, with early insertion positions yielding optimal results. Cross-domain transfer at billion-parameter scale reveals unexpected regularization benefits. These findings demonstrate that transformer middle layers can support efficient modular transfer for decoder-only architectures, enabling privacy-preserving expertise sharing through checkpoint distribution. We note that this approach is currently limited to decoder-only models; preliminary experiments on encoder-based architectures show reduced effectiveness.

Recent multi-agent frameworks built upon large language models (LLMs) have demonstrated remarkable capabilities in complex task planning. However, in real-world enterprise environments, business workflows are typically composed through modularization and reuse of numerous subprocesses, resulting in intricate workflows characterized by lengthy and deeply nested execution paths. Such complexity poses significant challenges for LLM-driven orchestration, as extended reasoning chains and state-space explosions severely impact planning effectiveness and the proper sequencing of tool invocations. Therefore, developing an orchestration method with controllable structures capable of handling multi-layer nesting becomes a critical issue. To address this, we propose a novel structure-driven orchestration framework Self-Organizing Agent Network (SOAN). SOAN incrementally builds a formalized agent network by identifying and encapsulating structural units as independent agents, enhancing modularity and clarity in orchestration. Extensive evaluations were performed using multiple benchmarks as well as a real-world enterprise workflow dataset. Experimental results demonstrate that SOAN significantly outperforms state-of-the-art methods in terms of adaptability, fault tolerance, and execution efficiency.

Recent work discovered Emergent Misalignment (EM): fine-tuning large language models on narrowly harmful datasets can lead them to become broadly misaligned. A survey of experts prior to publication revealed this was highly unexpected, demonstrating critical gaps in our understanding of model alignment. In this work, we both advance understanding and provide tools for future research. Using new narrowly misaligned datasets, we create a set of improved model organisms that achieve 99% coherence (vs. 67% prior), work with smaller 0.5B parameter models (vs. 32B), and that induce misalignment using a single rank-1 LoRA adapter. We demonstrate that EM occurs robustly across diverse model sizes, three model families, and numerous training protocols including full supervised fine-tuning. Leveraging these cleaner model organisms, we isolate a mechanistic phase transition and demonstrate that it corresponds to a robust behavioural phase transition in all studied organisms. Aligning large language models is critical for frontier AI safety, yet EM exposes how far we are from achieving this robustly. By distilling clean model organisms that isolate a minimal alignment-compromising change, and where this is learnt, we establish a foundation for future research into understanding and mitigating alignment risks in LLMs.

Multi-organ segmentation is a critical yet challenging task due to complex anatomical backgrounds, blurred boundaries, and diverse morphologies. This study introduces the Gradient-aware Adaptive Momentum Evolution Deep Snake (GAMED-Snake) model, which establishes a novel paradigm for contour-based segmentation by integrating gradient-based learning with adaptive momentum evolution mechanisms. The GAMED-Snake model incorporates three major innovations: First, the Distance Energy Map Prior (DEMP) generates a pixel-level force field that effectively attracts contour points towards the true boundaries, even in scenarios with complex backgrounds and blurred edges. Second, the Differential Convolution Inception Module (DCIM) precisely extracts comprehensive energy gradients, significantly enhancing segmentation accuracy. Third, the Adaptive Momentum Evolution Mechanism (AMEM) employs cross-attention to establish dynamic features across different iterations of evolution, enabling precise boundary alignment for diverse morphologies. Experimental results on four challenging multi-organ segmentation datasets demonstrate that GAMED-Snake improves the mDice metric by approximately 2% compared to state-of-the-art methods. Code will be available at https://github.com/SYSUzrc/GAMED-Snake.

Next generations of radio surveys are expected to identify tens of millions of new sources, and identifying and classifying their morphologies will require novel and more efficient methods. Self-Organising Maps (SOMs), a type of unsupervised machine learning, can be used to address this problem. We map 251,259 multi-Gaussian sources from Rapid ASKAP Continuum Survey (RACS) onto a SOM with discrete neurons. Similarity metrics, such as Euclidean distances, can be used to identify the best-matching neuron or unit (BMU) for each input image. We establish a reliability threshold by visually inspecting a subset of input images and their corresponding BMU. We label the individual neurons based on observed morphologies and these labels are included in our value-added catalogue of RACS sources. Sources for which the Euclidean distance to their BMU is lesssim 5 (accounting for approximately 79% of sources) have an estimated >90% reliability for their SOM-derived morphological labels. This reliability falls to less than 70% at Euclidean distances gtrsim 7. Beyond this threshold it is unlikely that the morphological label will accurately describe a given source. Our catalogue of complex radio sources from RACS with their SOM-derived morphological labels from this work will be made publicly available.

Recent advancements in automatic code generation using large language model (LLM) agent have brought us closer to the future of automated software development. However, existing single-agent approaches face limitations in generating and improving large-scale, complex codebases due to constraints in context length. To tackle this challenge, we propose Self-Organized multi-Agent framework (SoA), a novel multi-agent framework that enables the scalable and efficient generation and optimization of large-scale code. In SoA, self-organized agents operate independently to generate and modify code components while seamlessly collaborating to construct the overall codebase. A key feature of our framework is the automatic multiplication of agents based on problem complexity, allowing for dynamic scalability. This enables the overall code volume to be increased indefinitely according to the number of agents, while the amount of code managed by each agent remains constant. We evaluate SoA on the HumanEval benchmark and demonstrate that, compared to a single-agent system, each agent in SoA handles significantly less code, yet the overall generated code is substantially greater. Moreover, SoA surpasses the powerful single-agent baseline by 5% in terms of Pass@1 accuracy.

Metal-organic frameworks (MOFs) are of immense interest in applications such as gas storage and carbon capture due to their exceptional porosity and tunable chemistry. Their modular nature has enabled the use of template-based methods to generate hypothetical MOFs by combining molecular building blocks in accordance with known network topologies. However, the ability of these methods to identify top-performing MOFs is often hindered by the limited diversity of the resulting chemical space. In this work, we propose MOFDiff: a coarse-grained (CG) diffusion model that generates CG MOF structures through a denoising diffusion process over the coordinates and identities of the building blocks. The all-atom MOF structure is then determined through a novel assembly algorithm. Equivariant graph neural networks are used for the diffusion model to respect the permutational and roto-translational symmetries. We comprehensively evaluate our model's capability to generate valid and novel MOF structures and its effectiveness in designing outstanding MOF materials for carbon capture applications with molecular simulations.

We envision a new era of AI, termed agentic organization, where agents solve complex problems by working collaboratively and concurrently, enabling outcomes beyond individual intelligence. To realize this vision, we introduce asynchronous thinking (AsyncThink) as a new paradigm of reasoning with large language models, which organizes the internal thinking process into concurrently executable structures. Specifically, we propose a thinking protocol where an organizer dynamically assigns sub-queries to workers, merges intermediate knowledge, and produces coherent solutions. More importantly, the thinking structure in this protocol can be further optimized through reinforcement learning. Experiments demonstrate that AsyncThink achieves 28% lower inference latency compared to parallel thinking while improving accuracy on mathematical reasoning. Moreover, AsyncThink generalizes its learned asynchronous thinking capabilities, effectively tackling unseen tasks without additional training.

This paper introduces LLM-jp, a cross-organizational project for the research and development of Japanese large language models (LLMs). LLM-jp aims to develop open-source and strong Japanese LLMs, and as of this writing, more than 1,500 participants from academia and industry are working together for this purpose. This paper presents the background of the establishment of LLM-jp, summaries of its activities, and technical reports on the LLMs developed by LLM-jp. For the latest activities, visit https://llm-jp.nii.ac.jp/en/.

As large language models are deployed in high-stakes enterprise applications, from healthcare to finance, ensuring adherence to organization-specific policies has become essential. Yet existing safety evaluations focus exclusively on universal harms. We present COMPASS (Company/Organization Policy Alignment Assessment), the first systematic framework for evaluating whether LLMs comply with organizational allowlist and denylist policies. We apply COMPASS to eight diverse industry scenarios, generating and validating 5,920 queries that test both routine compliance and adversarial robustness through strategically designed edge cases. Evaluating seven state-of-the-art models, we uncover a fundamental asymmetry: models reliably handle legitimate requests (>95% accuracy) but catastrophically fail at enforcing prohibitions, refusing only 13-40% of adversarial denylist violations. These results demonstrate that current LLMs lack the robustness required for policy-critical deployments, establishing COMPASS as an essential evaluation framework for organizational AI safety.

Large language model (LLM)-based coding agents achieve impressive results on controlled benchmarks yet routinely produce pull requests that real maintainers reject. The root cause is not functional incorrectness but a lack of organicity: generated code ignores project-specific conventions, duplicates functionality already provided by internal APIs, and violates implicit architectural constraints accumulated over years of development. Simply exposing an agent to the latest repository snapshot is not enough: the snapshot reveals the final state of the codebase, but not the repository-specific change patterns by which that state was reached. We introduce Learning to Commit, a framework that closes this gap through Online Repository Memory. Given a repository with a strict chronological split, the agent performs supervised contrastive reflection on earlier commits: it blindly attempts to resolve each historical issue, compares its prediction against the oracle diff, and distils the gap into a continuously growing set of skills-reusable patterns capturing coding style, internal API usage, and architectural invariants. When a new PR description arrives, the agent conditions its generation on these accumulated skills, producing changes grounded in the project's own evolution rather than generic pretraining priors. Evaluation is conducted on genuinely future, merged pull requests that could not have been seen during the skill-building phase, and spans multiple dimensions including functional correctness, code-style consistency, internal API reuse rate, and modified-region plausibility. Experiments on an expert-maintained repository with rich commit history show that Online Repository Memory effectively improves organicity scores on held-out future tasks.

Modern CI/CD pipelines integrating agent-generated code exhibit a structural failure in responsibility attribution. Decisions are executed through formally correct approval processes, yet no entity possesses both the authority to approve those decisions and the epistemic capacity to meaningfully understand their basis. We define this condition as responsibility vacuum: a state in which decisions occur, but responsibility cannot be attributed because authority and verification capacity do not coincide. We show that this is not a process deviation or technical defect, but a structural property of deployments where decision generation throughput exceeds bounded human verification capacity. We identify a scaling limit under standard deployment assumptions, including parallel agent generation, CI-based validation, and individualized human approval gates. Beyond a throughput threshold, verification ceases to function as a decision criterion and is replaced by ritualized approval based on proxy signals. Personalized responsibility becomes structurally unattainable in this regime. We further characterize a CI amplification dynamic, whereby increasing automated validation coverage raises proxy signal density without restoring human capacity. Under fixed time and attention constraints, this accelerates cognitive offloading in the broad sense and widens the gap between formal approval and epistemic understanding. Additional automation therefore amplifies, rather than mitigates, the responsibility vacuum. We conclude that unless organizations explicitly redesign decision boundaries or reassign responsibility away from individual decisions toward batch- or system-level ownership, responsibility vacuum remains an invisible but persistent failure mode in scaled agent deployments.

Advancing AI in computational pathology requires large, high-quality, and diverse datasets, yet existing public datasets are often limited in organ diversity, class coverage, or annotation quality. To bridge this gap, we introduce SPIDER (Supervised Pathology Image-DEscription Repository), the largest publicly available patch-level dataset covering multiple organ types, including Skin, Colorectal, and Thorax, with comprehensive class coverage for each organ. SPIDER provides high-quality annotations verified by expert pathologists and includes surrounding context patches, which enhance classification performance by providing spatial context. Alongside the dataset, we present baseline models trained on SPIDER using the Hibou-L foundation model as a feature extractor combined with an attention-based classification head. The models achieve state-of-the-art performance across multiple tissue categories and serve as strong benchmarks for future digital pathology research. Beyond patch classification, the model enables rapid identification of significant areas, quantitative tissue metrics, and establishes a foundation for multimodal approaches. Both the dataset and trained models are publicly available to advance research, reproducibility, and AI-driven pathology development. Access them at: https://github.com/HistAI/SPIDER

Large Language Models (LLMs) are increasingly deployed as long-term interactive agents, yet their limited context windows make it difficult to sustain coherent behavior over extended interactions. Existing memory systems often store isolated records and retrieve fragments, limiting their ability to consolidate evolving user states and resolve conflicts. We introduce EverMemOS, a self-organizing memory operating system that implements an engram-inspired lifecycle for computational memory. Episodic Trace Formation converts dialogue streams into MemCells that capture episodic traces, atomic facts, and time-bounded Foresight signals. Semantic Consolidation organizes MemCells into thematic MemScenes, distilling stable semantic structures and updating user profiles. Reconstructive Recollection performs MemScene-guided agentic retrieval to compose the necessary and sufficient context for downstream reasoning. Experiments on LoCoMo and LongMemEval show that EverMemOS achieves state-of-the-art performance on memory-augmented reasoning tasks. We further report a profile study on PersonaMem v2 and qualitative case studies illustrating chat-oriented capabilities such as user profiling and Foresight. Code is available at https://github.com/EverMind-AI/EverMemOS.

We present BlenderBot 3x, an update on the conversational model BlenderBot 3, which is now trained using organic conversation and feedback data from participating users of the system in order to improve both its skills and safety. We are publicly releasing the participating de-identified interaction data for use by the research community, in order to spur further progress. Training models with organic data is challenging because interactions with people "in the wild" include both high quality conversations and feedback, as well as adversarial and toxic behavior. We study techniques that enable learning from helpful teachers while avoiding learning from people who are trying to trick the model into unhelpful or toxic responses. BlenderBot 3x is both preferred in conversation to BlenderBot 3, and is shown to produce safer responses in challenging situations. While our current models are still far from perfect, we believe further improvement can be achieved by continued use of the techniques explored in this work.

3D Gaussian Splatting has recently emerged as a highly promising technique for modeling of static 3D scenes. In contrast to Neural Radiance Fields, it utilizes efficient rasterization allowing for very fast rendering at high-quality. However, the storage size is significantly higher, which hinders practical deployment, e.g.~on resource constrained devices. In this paper, we introduce a compact scene representation organizing the parameters of 3D Gaussian Splatting (3DGS) into a 2D grid with local homogeneity, ensuring a drastic reduction in storage requirements without compromising visual quality during rendering. Central to our idea is the explicit exploitation of perceptual redundancies present in natural scenes. In essence, the inherent nature of a scene allows for numerous permutations of Gaussian parameters to equivalently represent it. To this end, we propose a novel highly parallel algorithm that regularly arranges the high-dimensional Gaussian parameters into a 2D grid while preserving their neighborhood structure. During training, we further enforce local smoothness between the sorted parameters in the grid. The uncompressed Gaussians use the same structure as 3DGS, ensuring a seamless integration with established renderers. Our method achieves a reduction factor of 8x to 26x in size for complex scenes with no increase in training time, marking a substantial leap forward in the domain of 3D scene distribution and consumption. Additional information can be found on our project page: https://fraunhoferhhi.github.io/Self-Organizing-Gaussians/

Human vision organizes local cues into coherent global forms using Gestalt principles like closure, proximity, and figure-ground assignment -- functions reliant on global spatial structure. We investigate whether modern vision models show similar behaviors, and under what training conditions these emerge. We find that Vision Transformers (ViTs) trained with Masked Autoencoding (MAE) exhibit activation patterns consistent with Gestalt laws, including illusory contour completion, convexity preference, and dynamic figure-ground segregation. To probe the computational basis, we hypothesize that modeling global dependencies is necessary for Gestalt-like organization. We introduce the Distorted Spatial Relationship Testbench (DiSRT), which evaluates sensitivity to global spatial perturbations while preserving local textures. Using DiSRT, we show that self-supervised models (e.g., MAE, CLIP) outperform supervised baselines and sometimes even exceed human performance. ConvNeXt models trained with MAE also exhibit Gestalt-compatible representations, suggesting such sensitivity can arise without attention architectures. However, classification finetuning degrades this ability. Inspired by biological vision, we show that a Top-K activation sparsity mechanism can restore global sensitivity. Our findings identify training conditions that promote or suppress Gestalt-like perception and establish DiSRT as a diagnostic for global structure sensitivity across models.

People can categorize the same entity at multiple taxonomic levels, such as basic (bear), superordinate (animal), and subordinate (grizzly bear). While prior research has focused on basic-level categories, this study is the first attempt to examine the organization of categories by analyzing exemplars produced at the subordinate level. We present a new Italian psycholinguistic dataset of human-generated exemplars for 187 concrete words. We then use these data to evaluate whether textual and vision LLMs produce meaningful exemplars that align with human category organization across three key tasks: exemplar generation, category induction, and typicality judgment. Our findings show a low alignment between humans and LLMs, consistent with previous studies. However, their performance varies notably across different semantic domains. Ultimately, this study highlights both the promises and the constraints of using AI-generated exemplars to support psychological and linguistic research.

Exploiting large language models (LLMs) to tackle deductive reasoning has garnered growing attention. It still remains highly challenging to achieve satisfactory results in complex deductive problems, characterized by plenty of premises (i.e., facts or rules) entailing intricate relationships among entities and requiring multi-hop reasoning. One intuitive solution is to decompose the original task into smaller sub-tasks, and then chain the multiple casual reasoning steps together in a forward (e.g., Selection-Inference) or backward (e.g., LAMBADA) direction. However, these techniques inevitably necessitate a large number of overall stages, leading to computationally expensive operations and a higher possibility of making misleading steps. In addition to stage-by-stage decomposition, we draw inspiration from another aspect of human problem-solving. Humans tend to distill the most relevant information and organize their thoughts systematically (e.g., creating mind maps), which assists them in answering questions or drawing conclusions precisely and quickly. In light of this, we propose a novel reasoning approach named Concise and Organized Perception (COP). COP carefully analyzes the given statements to efficiently identify the most pertinent information while eliminating redundancy. It then prompts the LLMs in a more organized form that adapts to the model's inference process. By perceiving concise and organized proofs, the deductive reasoning abilities of LLMs can be better elicited, and the risk of acquiring errors caused by excessive reasoning stages is mitigated. Furthermore, our approach can be combined with the aforementioned ones to further boost their performance. Extensive experimental results on three popular deductive benchmarks (i.e., ProofWriter, PrOntoQA and PrOntoQA-OOD) show that COP significantly outperforms previous state-of-the-art methods.

This technical white paper introduces the Interactive Agents Call Tree (IACT), a computational model designed to address the limitations of static, hard-coded agent workflows. Unlike traditional systems that require pre-defined graphs or specialized programming, IACT operates as a general-purpose autonomous system driven purely by user dialogue. Given a high-level objective, the system autonomously grows a dynamic, recursive agent topology incrementally tailored to the problem's structure. This allows it to scale its organizational complexity to match open-ended tasks. To mitigate the error propagation inherent in unidirectional function calls, IACT introduces interactional redundancy by replacing rigid invocations with bidirectional, stateful dialogues. This mechanism enables runtime error correction and ambiguity resolution. We describe the architecture, design principles, and practical lessons behind the production deployment of this model in the kragent.ai system, presenting qualitative evidence from real-world workflows rather than exhaustive benchmark results.

Multi-agent systems (MAS) based on Large Language Models (LLMs) have the potential to solve tasks that are beyond the reach of any single LLM. However, this potential can only be realized when the collaboration mechanism between agents is optimized. Specifically, optimizing the communication structure between agents is critical for fruitful collaboration. Most existing approaches rely on fixed topologies, pretrained graph generators, optimization over edges, or employ external LLM judges, thereby adding to the complexity. In this work, we introduce a response-conditioned framework that adapts communication on-the-fly. Agents independently generate responses to the user query and assess peer contributions using an approximation of the Shapley value. A directed acyclic graph (DAG) is then constructed to regulate the propagation of the responses among agents, which ensures stable and efficient message transmission from high-contributing agents to others. This graph is dynamically updated based on the agent responses from the previous collaboration round. Since the proposed framework enables the self-organization of agents without additional supervision or training, we refer to it as SelfOrg. The SelfOrg framework goes beyond task- and query-level optimization and takes into account the stochastic nature of agent responses. Experiments with both strong and weak LLM backends demonstrate robust performance, with significant gains in the weak regime where prior methods collapse. We also theoretically show that multiple agents increase the chance of correctness and that the correct responses naturally dominate the information flow.

Molecular dynamics (MD) simulations are essential tools for unraveling atomistic insights into the structure and dynamics of condensed-phase systems. However, the universal and accurate prediction of macroscopic properties from ab initio calculations remains a significant challenge, often hindered by the trade-off between computational cost and simulation accuracy. Here, we present ByteFF-Pol, a graph neural network (GNN)-parameterized polarizable force field, trained exclusively on high-level quantum mechanics (QM) data. Leveraging physically-motivated force field forms and training strategies, ByteFF-Pol exhibits exceptional performance in predicting thermodynamic and transport properties for a wide range of small-molecule liquids and electrolytes, outperforming state-of-the-art (SOTA) classical and machine learning force fields. The zero-shot prediction capability of ByteFF-Pol bridges the gap between microscopic QM calculations and macroscopic liquid properties, enabling the exploration of previously intractable chemical spaces. This advancement holds transformative potential for applications such as electrolyte design and custom-tailored solvent, representing a pivotal step toward data-driven materials discovery.

Large Language Models (LLMs) demonstrate remarkable capabilities, yet their inability to maintain persistent memory in long contexts limits their effectiveness as autonomous agents in long-term interactions. While existing memory systems have made progress, their reliance on arbitrary granularity for defining the basic memory unit and passive, rule-based mechanisms for knowledge extraction limits their capacity for genuine learning and evolution. To address these foundational limitations, we present Nemori, a novel self-organizing memory architecture inspired by human cognitive principles. Nemori's core innovation is twofold: First, its Two-Step Alignment Principle, inspired by Event Segmentation Theory, provides a principled, top-down method for autonomously organizing the raw conversational stream into semantically coherent episodes, solving the critical issue of memory granularity. Second, its Predict-Calibrate Principle, inspired by the Free-energy Principle, enables the agent to proactively learn from prediction gaps, moving beyond pre-defined heuristics to achieve adaptive knowledge evolution. This offers a viable path toward handling the long-term, dynamic workflows of autonomous agents. Extensive experiments on the LoCoMo and LongMemEval benchmarks demonstrate that Nemori significantly outperforms prior state-of-the-art systems, with its advantage being particularly pronounced in longer contexts.

Radiotherapy often involves a prolonged treatment period. During this time, patients may experience organ motion due to breathing and other physiological factors. Predicting and modeling this motion before treatment is crucial for ensuring precise radiation delivery. However, existing pre-treatment organ motion prediction methods primarily rely on deformation analysis using principal component analysis (PCA), which is highly dependent on registration quality and struggles to capture periodic temporal dynamics for motion modeling.In this paper, we observe that organ motion prediction closely resembles an autoregressive process, a technique widely used in natural language processing (NLP). Autoregressive models predict the next token based on previous inputs, naturally aligning with our objective of predicting future organ motion phases. Building on this insight, we reformulate organ motion prediction as an autoregressive process to better capture patient-specific motion patterns. Specifically, we acquire 4D CT scans for each patient before treatment, with each sequence comprising multiple 3D CT phases. These phases are fed into the autoregressive model to predict future phases based on prior phase motion patterns. We evaluate our method on a real-world test set of 4D CT scans from 50 patients who underwent radiotherapy at our institution and a public dataset containing 4D CT scans from 20 patients (some with multiple scans), totaling over 1,300 3D CT phases. The performance in predicting the motion of the lung and heart surpasses existing benchmarks, demonstrating its effectiveness in capturing motion dynamics from CT images. These results highlight the potential of our method to improve pre-treatment planning in radiotherapy, enabling more precise and adaptive radiation delivery.

Scientific knowledge is growing rapidly, making it challenging to track progress and high-level conceptual links across broad disciplines. While existing tools like citation networks and search engines make it easy to access a few related papers, they fundamentally lack the flexible abstraction needed to represent the density of activity in various scientific subfields. We motivate SCIENCE HIERARCHOGRAPHY, the goal of organizing scientific literature into a high-quality hierarchical structure that allows for the categorization of scientific work across varying levels of abstraction, from very broad fields to very specific studies. Such a representation can provide insights into which fields are well-explored and which are under-explored. To achieve the goals of SCIENCE HIERARCHOGRAPHY, we develop a range of algorithms. Our primary approach combines fast embedding-based clustering with LLM-based prompting to balance the computational efficiency of embedding methods with the semantic precision offered by LLM prompting. We demonstrate that this approach offers the best trade-off between quality and speed compared to methods that heavily rely on LLM prompting, such as iterative tree construction with LLMs. To better reflect the interdisciplinary and multifaceted nature of research papers, our hierarchy captures multiple dimensions of categorization beyond simple topic labels. We evaluate the utility of our framework by assessing how effectively an LLM-based agent can locate target papers using the hierarchy. Results show that this structured approach enhances interpretability, supports trend discovery, and offers an alternative pathway for exploring scientific literature beyond traditional search methods. Code, data and demo: https://github.com/JHU-CLSP/science-hierarchography{https://github.com/JHU-CLSP/science-hierarchography}

Many methods have been proposed for removing batch effects and aligning single-cell RNA (scRNA) datasets. However, performance is typically evaluated based on multiple parameters and few datasets, creating challenges in assessing which method is best for aligning data at scale. Here, we introduce the K-Neighbors Intersection (KNI) score, a single score that both penalizes batch effects and measures accuracy at cross-dataset cell-type label prediction alongside carefully curated small (scMARK) and large (scREF) benchmarks comprising 11 and 46 human scRNA studies respectively, where we have standardized author labels. Using the KNI score, we evaluate and optimize approaches for cross-dataset single-cell RNA integration. We introduce Batch Adversarial single-cell Variational Inference (BA-scVI), as a new variant of scVI that uses adversarial training to penalize batch-effects in the encoder and decoder, and show this approach outperforms other methods. In the resulting aligned space, we find that the granularity of cell-type groupings is conserved, supporting the notion that whole-organism cell-type maps can be created by a single model without loss of information.

We present an approach of using AI to model and simulate biology and life. Why is it important? Because at the core of medicine, pharmacy, public health, longevity, agriculture and food security, environmental protection, and clean energy, it is biology at work. Biology in the physical world is too complex to manipulate and always expensive and risky to tamper with. In this perspective, we layout an engineering viable approach to address this challenge by constructing an AI-Driven Digital Organism (AIDO), a system of integrated multiscale foundation models, in a modular, connectable, and holistic fashion to reflect biological scales, connectedness, and complexities. An AIDO opens up a safe, affordable and high-throughput alternative platform for predicting, simulating and programming biology at all levels from molecules to cells to individuals. We envision that an AIDO is poised to trigger a new wave of better-guided wet-lab experimentation and better-informed first-principle reasoning, which can eventually help us better decode and improve life.

Literature review requires researchers to synthesize a large amount of information and is increasingly challenging as the scientific literature expands. In this work, we investigate the potential of LLMs for producing hierarchical organizations of scientific studies to assist researchers with literature review. We define hierarchical organizations as tree structures where nodes refer to topical categories and every node is linked to the studies assigned to that category. Our naive LLM-based pipeline for hierarchy generation from a set of studies produces promising yet imperfect hierarchies, motivating us to collect CHIME, an expert-curated dataset for this task focused on biomedicine. Given the challenging and time-consuming nature of building hierarchies from scratch, we use a human-in-the-loop process in which experts correct errors (both links between categories and study assignment) in LLM-generated hierarchies. CHIME contains 2,174 LLM-generated hierarchies covering 472 topics, and expert-corrected hierarchies for a subset of 100 topics. Expert corrections allow us to quantify LLM performance, and we find that while they are quite good at generating and organizing categories, their assignment of studies to categories could be improved. We attempt to train a corrector model with human feedback which improves study assignment by 12.6 F1 points. We release our dataset and models to encourage research on developing better assistive tools for literature review.

High-accuracy microwave sensing is widely demanded in various fields, ranging from cosmology to microwave quantum technology. Quantum receivers based on inorganic solid-state spin systems are promising candidates for such purpose because of the stability and compatibility, but their best sensitivity is currently limited to a few pT/rm{Hz}. Here, by utilising an enhanced readout scheme with the state-of-the-art solid-state maser technology, we develop a robust microwave quantum receiver functioned by organic molecular spins at ambient conditions. Owing to the maser amplification, the sensitivity of the receiver achieves 6.14 pm 0.17 fT/rm{Hz} which exceeds three orders of magnitude than that of the inorganic solid-state quantum receivers. The heterodyne detection without additional local oscillators improves bandwidth of the receiver and allows frequency detection. The scheme can be extended to other solid-state spin systems without complicated control pulses and thus enables practical applications such as electron spin resonance spectroscopy, dark matter searches, and astronomical observations.

Globally, artificial intelligence (AI) implementation is growing, holding the capability to fundamentally alter organisational processes and decision making. Simultaneously, this brings a multitude of emergent risks to organisations, exposing vulnerabilities in their extant risk management frameworks. This necessitates a greater understanding of how organisations can position themselves in response. This issue is particularly pertinent within the financial sector with relatively mature AI applications matched with severe societal repercussions of potential risk events. Despite this, academic risk management literature is trailing behind the speed of AI implementation. Adopting a management perspective, this study aims to contribute to the understanding of AI risk management in organisations through an exploratory empirical investigation into these practices. In-depth insights are gained through interviews with nine practitioners from different organisations within the UK financial sector. Through examining areas of organisational convergence and divergence, the findings of this study unearth levels of risk management framework readiness and prevailing approaches to risk management at both a processual and organisational level. Whilst enhancing the developing literature concerning AI risk management within organisations, the study simultaneously offers a practical contribution, providing key areas of guidance for practitioners in the operational development of AI risk management frameworks.

Due to the dynamic and unpredictable open-world setting, navigating complex environments in Minecraft poses significant challenges for multi-agent systems. Agents must interact with the environment and coordinate their actions with other agents to achieve common objectives. However, traditional approaches often struggle to efficiently manage inter-agent communication and task distribution, crucial for effective multi-agent navigation. Furthermore, processing and integrating multi-modal information (such as visual, textual, and auditory data) is essential for agents to comprehend their goals and navigate the environment successfully and fully. To address this issue, we design the HAS framework to auto-organize groups of LLM-based agents to complete navigation tasks. In our approach, we devise a hierarchical auto-organizing navigation system, which is characterized by 1) a hierarchical system for multi-agent organization, ensuring centralized planning and decentralized execution; 2) an auto-organizing and intra-communication mechanism, enabling dynamic group adjustment under subtasks; 3) a multi-modal information platform, facilitating multi-modal perception to perform the three navigation tasks with one system. To assess organizational behavior, we design a series of navigation tasks in the Minecraft environment, which includes searching and exploring. We aim to develop embodied organizations that push the boundaries of embodied AI, moving it towards a more human-like organizational structure.

The informational synthesis of neural structures, processes, parameters and characteristics that allow a unified description and modeling as neural machines of natural and artificial neural systems is presented. The general informational parameters as the global quantitative measure of the neural systems computing potential as absolute and relative neural power were proposed. Neural information organizing and processing follows the way in which nature manages neural information by developing functions, functionalities and circuits related to different internal or peripheral components and also to the whole system through a non-deterministic memorization, fragmentation and aggregation of afferent and efferent information, deep neural information processing representing multiple alternations of fragmentation and aggregation stages. The relevant neural characteristics were integrated into a neural machine type model that incorporates unitary also peripheral or interface components as the central ones. The proposed approach allows overcoming the technical constraints in artificial computational implementations of neural information processes and also provides a more relevant description of natural ones.

The goal of this paper is to share our experience in designing and organizing educational competitions with anonymous and (near) real-time leaderboards in both academic and industrial settings. While such competitions serve as a great educational tool and provide participants with hands-on experience, they require significant planning, technical setup, and administration from organizers. In this paper, we first outline several important areas including team registration, data access, submission systems, rules and conditions that organizers should consider when planning such events. We then present a high-level system design that can support (near) real-time evaluation of submissions to power anonymous leaderboards and provide immediate feedback for participants. Finally, we share our experience applying this abstract system in academic and industrial settings. We hope the set of guidelines and the high-level system design proposed here help others in their organization of similar educational events.

Leveraging large language models (LLMs), autonomous agents have significantly improved, gaining the ability to handle a variety of tasks. In open-ended settings, optimizing collaboration for efficiency and effectiveness demands flexible adjustments. Despite this, current research mainly emphasizes fixed, task-oriented workflows and overlooks agent-centric organizational structures. Drawing inspiration from human organizational behavior, we introduce a self-organizing agent system (S-Agents) with a "tree of agents" structure for dynamic workflow, an "hourglass agent architecture" for balancing information priorities, and a "non-obstructive collaboration" method to allow asynchronous task execution among agents. This structure can autonomously coordinate a group of agents, efficiently addressing the challenges of an open and dynamic environment without human intervention. Our experiments demonstrate that S-Agents proficiently execute collaborative building tasks and resource collection in the Minecraft environment, validating their effectiveness.

Scholars studying organizations often work with multiple datasets lacking shared unique identifiers or covariates. In such situations, researchers may turn to approximate string matching methods to combine datasets. String matching, although useful, faces fundamental challenges. Even when two strings appear similar to humans, fuzzy matching often does not work because it fails to adapt to the informativeness of the character combinations presented. Worse, many entities have multiple names that are dissimilar (e.g., "Fannie Mae" and "Federal National Mortgage Association"), a case where string matching has little hope of succeeding. This paper introduces data from a prominent employment-related networking site (LinkedIn) as a tool to address these problems. We propose interconnected approaches to leveraging the massive amount of information from LinkedIn regarding organizational name-to-name links. The first approach builds a machine learning model for predicting matches from character strings, treating the trillions of user-contributed organizational name pairs as a training corpus: this approach constructs a string matching metric that explicitly maximizes match probabilities. A second approach identifies relationships between organization names using network representations of the LinkedIn data. A third approach combines the first and second. We document substantial improvements over fuzzy matching in applications, making all methods accessible in open-source software ("LinkOrgs").

Methods for designing organic materials with desired properties have high potential impact across fields such as medicine, renewable energy, petrochemical engineering, and agriculture. However, using generative modeling to design substances with desired properties is difficult because candidate compounds must satisfy multiple constraints, including synthetic accessibility and other metrics that are intuitive to domain experts but challenging to quantify. We propose C5T5, a novel self-supervised pretraining method that enables transformers to make zero-shot select-and-replace edits, altering organic substances towards desired property values. C5T5 operates on IUPAC names -- a standardized molecular representation that intuitively encodes rich structural information for organic chemists but that has been largely ignored by the ML community. Our technique requires no edited molecule pairs to train and only a rough estimate of molecular properties, and it has the potential to model long-range dependencies and symmetric molecular structures more easily than graph-based methods. C5T5 also provides a powerful interface to domain experts: it grants users fine-grained control over the generative process by selecting and replacing IUPAC name fragments, which enables experts to leverage their intuitions about structure-activity relationships. We demonstrate C5T5's effectiveness on four physical properties relevant for drug discovery, showing that it learns successful and chemically intuitive strategies for altering molecules towards desired property values.

Video applications and analytics are routinely projected as a stressing and significant service of the Nationwide Public Safety Broadband Network. As part of a NIST PSCR funded effort, the New Jersey Office of Homeland Security and Preparedness and MIT Lincoln Laboratory have been developing a computer vision dataset of operational and representative public safety scenarios. The scale and scope of this dataset necessitates a hierarchical organization approach for efficient compute and storage. We overview architectural considerations using the Lincoln Laboratory Supercomputing Cluster as a test architecture. We then describe how we intelligently organized the dataset across LLSC and evaluated it with large scale imagery inference across terabytes of data.

Narrative comprehension on long stories and novels has been a challenging domain attributed to their intricate plotlines and entangled, often evolving relations among characters and entities. Given the LLM's diminished reasoning over extended context and high computational cost, retrieval-based approaches remain a pivotal role in practice. However, traditional RAG methods can fall short due to their stateless, single-step retrieval process, which often overlooks the dynamic nature of capturing interconnected relations within long-range context. In this work, we propose ComoRAG, holding the principle that narrative reasoning is not a one-shot process, but a dynamic, evolving interplay between new evidence acquisition and past knowledge consolidation, analogous to human cognition when reasoning with memory-related signals in the brain. Specifically, when encountering a reasoning impasse, ComoRAG undergoes iterative reasoning cycles while interacting with a dynamic memory workspace. In each cycle, it generates probing queries to devise new exploratory paths, then integrates the retrieved evidence of new aspects into a global memory pool, thereby supporting the emergence of a coherent context for the query resolution. Across four challenging long-context narrative benchmarks (200K+ tokens), ComoRAG outperforms strong RAG baselines with consistent relative gains up to 11% compared to the strongest baseline. Further analysis reveals that ComoRAG is particularly advantageous for complex queries requiring global comprehension, offering a principled, cognitively motivated paradigm for retrieval-based long context comprehension towards stateful reasoning. Our code is publicly released at https://github.com/EternityJune25/ComoRAG

Retrieval-augmented language models can better adapt to changes in world state and incorporate long-tail knowledge. However, most existing methods retrieve only short contiguous chunks from a retrieval corpus, limiting holistic understanding of the overall document context. We introduce the novel approach of recursively embedding, clustering, and summarizing chunks of text, constructing a tree with differing levels of summarization from the bottom up. At inference time, our RAPTOR model retrieves from this tree, integrating information across lengthy documents at different levels of abstraction. Controlled experiments show that retrieval with recursive summaries offers significant improvements over traditional retrieval-augmented LMs on several tasks. On question-answering tasks that involve complex, multi-step reasoning, we show state-of-the-art results; for example, by coupling RAPTOR retrieval with the use of GPT-4, we can improve the best performance on the QuALITY benchmark by 20% in absolute accuracy.

Data plays the most prominent role in how language models acquire skills and knowledge. The lack of massive, well-organized pre-training datasets results in costly and inaccessible data pipelines. We present Essential-Web v1.0, a 24-trillion-token dataset in which every document is annotated with a twelve-category taxonomy covering topic, format, content complexity, and quality. Taxonomy labels are produced by EAI-Distill-0.5b, a fine-tuned 0.5b-parameter model that achieves an annotator agreement within 3% of Qwen2.5-32B-Instruct. With nothing more than SQL-style filters, we obtain competitive web-curated datasets in math (-8.0% relative to SOTA), web code (+14.3%), STEM (+24.5%) and medical (+8.6%). Essential-Web v1.0 is available on HuggingFace: https://huggingface.co/datasets/EssentialAI/essential-web-v1.0

Morphological traits are physical characteristics of biological organisms that provide vital clues on how organisms interact with their environment. Yet extracting these traits remains a slow, expert-driven process, limiting their use in large-scale ecological studies. A major bottleneck is the absence of high-quality datasets linking biological images to trait-level annotations. In this work, we demonstrate that sparse autoencoders trained on foundation-model features yield monosemantic, spatially grounded neurons that consistently activate on meaningful morphological parts. Leveraging this property, we introduce a trait annotation pipeline that localizes salient regions and uses vision-language prompting to generate interpretable trait descriptions. Using this approach, we construct Bioscan-Traits, a dataset of 80K trait annotations spanning 19K insect images from BIOSCAN-5M. Human evaluation confirms the biological plausibility of the generated morphological descriptions. We assess design sensitivity through a comprehensive ablation study, systematically varying key design choices and measuring their impact on the quality of the resulting trait descriptions. By annotating traits with a modular pipeline rather than prohibitively expensive manual efforts, we offer a scalable way to inject biologically meaningful supervision into foundation models, enable large-scale morphological analyses, and bridge the gap between ecological relevance and machine-learning practicality.

We show that PLDR-LLMs pretrained at self-organized criticality exhibit reasoning at inference time. The characteristics of PLDR-LLM deductive outputs at criticality is similar to second-order phase transitions. At criticality, the correlation length diverges, and the deductive outputs attain a metastable steady state. The steady state behaviour suggests that deductive outputs learn representations equivalent to scaling functions, universality classes and renormalization groups from the training dataset, leading to generalization and reasoning capabilities in the process. We can then define an order parameter from the global statistics of the model's deductive output parameters at inference. The reasoning capabilities of a PLDR-LLM is better when its order parameter is close to zero at criticality. This observation is supported by the benchmark scores of the models trained at near-criticality and sub-criticality. Our results provide a self-contained explanation on how reasoning manifests in large language models, and the ability to reason can be quantified solely from global model parameter values of the deductive outputs at steady state, without any need for evaluation of curated benchmark datasets through inductive output for reasoning and comprehension.

Deep Research Agents are increasingly used for automated survey generation. However, whether they can write surveys like human experts remains unclear. Existing benchmarks focus on fluency or citation accuracy, but none evaluates the core capabilities: retrieving essential papers and organizing them into coherent knowledge structures. We introduce TaxoBench, a diagnostic benchmark derived from 72 highly-cited computer science surveys. We manually extract expert-authored taxonomy trees containing 3,815 precisely categorized citations as ground truth. Our benchmark supports two evaluation modes: Deep Research mode tests end-to-end retrieval and organization given only a topic, while Bottom-Up mode isolates structuring capability by providing the exact papers human experts used. We evaluate 7 leading Deep Research agents and 12 frontier LLMs. Results reveal a dual bottleneck: the best agent recalls only 20.9% of expert-selected papers, and even with perfect input, the best model achieves only 0.31 ARI in organization. Current deep research agents remain far from expert-level survey writing. Our benchmark is publicly available at https://github.com/KongLongGeFDU/TaxoBench.

We present an agentic, autonomous graph expansion framework that iteratively structures and refines knowledge in situ. Unlike conventional knowledge graph construction methods relying on static extraction or single-pass learning, our approach couples a reasoning-native large language model with a continually updated graph representation. At each step, the system actively generates new concepts and relationships, merges them into a global graph, and formulates subsequent prompts based on its evolving structure. Through this feedback-driven loop, the model organizes information into a scale-free network characterized by hub formation, stable modularity, and bridging nodes that link disparate knowledge clusters. Over hundreds of iterations, new nodes and edges continue to appear without saturating, while centrality measures and shortest path distributions evolve to yield increasingly distributed connectivity. Our analysis reveals emergent patterns, such as the rise of highly connected 'hub' concepts and the shifting influence of 'bridge' nodes, indicating that agentic, self-reinforcing graph construction can yield open-ended, coherent knowledge structures. Applied to materials design problems, we present compositional reasoning experiments by extracting node-specific and synergy-level principles to foster genuinely novel knowledge synthesis, yielding cross-domain ideas that transcend rote summarization and strengthen the framework's potential for open-ended scientific discovery. We discuss other applications in scientific discovery and outline future directions for enhancing scalability and interpretability.

Training recurrent neural networks (RNNs) is a high-dimensional process that requires updating numerous parameters. Therefore, it is often difficult to pinpoint the underlying learning mechanisms. To address this challenge, we propose to gain mechanistic insights into the phenomenon of abrupt learning by studying RNNs trained to perform diverse short-term memory tasks. In these tasks, RNN training begins with an initial search phase. Following a long period of plateau in accuracy, the values of the loss function suddenly drop, indicating abrupt learning. Analyzing the neural computation performed by these RNNs reveals geometric restructuring (GR) in their phase spaces prior to the drop. To promote these GR events, we introduce a temporal consistency regularization that accelerates (bioplausible) training, facilitates attractor formation, and enables efficient learning in strongly connected networks. Our findings offer testable predictions for neuroscientists and emphasize the need for goal-agnostic secondary mechanisms to facilitate learning in biological and artificial networks.

Neurons in the brain are spatially organized such that neighbors on tissue often exhibit similar response profiles. In the human language system, experimental studies have observed clusters for syntactic and semantic categories, but the mechanisms underlying this functional organization remain unclear. Here, building on work from the vision literature, we develop TopoLM, a transformer language model with an explicit two-dimensional spatial representation of model units. By combining a next-token prediction objective with a spatial smoothness loss, representations in this model assemble into clusters that correspond to semantically interpretable groupings of text and closely match the functional organization in the brain's language system. TopoLM successfully predicts the emergence of the spatio-functional organization of a cortical language system as well as the organization of functional clusters selective for fine-grained linguistic features empirically observed in human cortex. Our results suggest that the functional organization of the human language system is driven by a unified spatial objective, and provide a functionally and spatially aligned model of language processing in the brain.

Despite the recent successes of deep learning, such models are still far from some human abilities like learning from few examples, reasoning and explaining decisions. In this paper, we focus on organ annotation in medical images and we introduce a reasoning framework that is based on learning fuzzy relations on a small dataset for generating explanations. Given a catalogue of relations, it efficiently induces the most relevant relations and combines them for building constraints in order to both solve the organ annotation task and generate explanations. We test our approach on a publicly available dataset of medical images where several organs are already segmented. A demonstration of our model is proposed with an example of explained annotations. It was trained on a small training set containing as few as a couple of examples.

Privacy policies are supposed to provide notice. But what if substantive information appears only where users skip it? We identify a structural pattern we call jurisdiction-siloed disclosure: information about data practices appearing in specific, actionable form only within regional compliance sections labeled "California Residents" or "EU/UK Users," while general sections use vague or qualified language for the same practices. Our audit of 123 major companies identifies 282 potential instances across 77 companies (62.6% of this purposive sample). A conservative estimate restricted to practice categories validated against OPP-115 human annotations finds 138 instances across 54 companies (44%); post-2018 categories central to our findings await independent validation. If users skip jurisdiction-labeled sections as information foraging theory predicts, users outside regulated jurisdictions would receive less specific information about practices affecting them--a transparency failure operating through document architecture rather than omission. We propose universal substantive disclosure: practices affecting all users should appear in the main policy body, with regional sections containing only procedural rights information. This standard finds support in analogous disclosure regimes (securities, truth-in-lending, nutritional labeling) where material information must reach all affected parties. Regulators could operationalize this through the FTC's "clear and conspicuous" standard and GDPR transparency principles. This work is hypothesis-generating: we establish that the structural pattern exists and ground the transparency concern in behavioral theory, but direct measurement of jurisdiction-specific section skipping remains the critical validation priority. We release our methodology and annotated dataset to enable replication.

The discovery of next-generation photoinitiators for two-photon polymerization (TPP) is hindered by the absence of large, open datasets containing the quantum-chemical and photophysical properties required to model photodissociation and excited-state behavior. Existing molecular datasets typically provide only basic physicochemical descriptors and therefore cannot support data-driven screening or AI-assisted design of photoinitiators. To address this gap, we introduce QuantumChem-200K, a large-scale dataset of over 200,000 organic molecules annotated with eleven quantum-chemical properties, including two-photon absorption (TPA) cross sections, TPA spectral ranges, singlet-triplet intersystem crossing (ISC) energies, toxicity and synthetic accessibility scores, hydrophilicity, solubility, boiling point, molecular weight, and aromaticity. These values are computed using a hybrid workflow that integrates density function theory (DFT), semi-empirical excited-state methods, atomistic quantum solvers, and neural-network predictors. Using QuantumChem-200K, we fine tune the open-source Qwen2.5-32B large language model to create a chemistry AI assistant capable of forward property prediction from SMILES. Benchmarking on 3000 unseen molecules from VQM24 and ZINC20 demonstrates that domain-specific fine-tuning significantly improves accuracy over GPT-4o, Llama-3.1-70B, and the base Qwen2.5-32B model, particularly for TPA and ISC predictions central to photoinitiator design. QuantumChem-200K and the corresponding AI assistant together provide the first scalable platform for high-throughput, LLM-driven photoinitiator screening and accelerated discovery of photosensitive materials.

Advances in generative artificial intelligence are transforming how metal-organic frameworks (MOFs) are designed and discovered. This Perspective introduces the shift from laborious enumeration of MOF candidates to generative approaches that can autonomously propose and synthesize in the laboratory new porous reticular structures on demand. We outline the progress of employing deep learning models, such as variational autoencoders, diffusion models, and large language model-based agents, that are fueled by the growing amount of available data from the MOF community and suggest novel crystalline materials designs. These generative tools can be combined with high-throughput computational screening and even automated experiments to form accelerated, closed-loop discovery pipelines. The result is a new paradigm for reticular chemistry in which AI algorithms more efficiently direct the search for high-performance MOF materials for clean air and energy applications. Finally, we highlight remaining challenges such as synthetic feasibility, dataset diversity, and the need for further integration of domain knowledge.

Accurate and generalizable object segmentation in ultrasound imaging remains a significant challenge due to anatomical variability, diverse imaging protocols, and limited annotated data. In this study, we propose a prompt-driven vision-language model (VLM) that integrates Grounding DINO with SAM2 to enable object segmentation across multiple ultrasound organs. A total of 18 public ultrasound datasets, encompassing the breast, thyroid, liver, prostate, kidney, and paraspinal muscle, were utilized. These datasets were divided into 15 for fine-tuning and validation of Grounding DINO using Low Rank Adaptation (LoRA) to the ultrasound domain, and 3 were held out entirely for testing to evaluate performance in unseen distributions. Comprehensive experiments demonstrate that our approach outperforms state-of-the-art segmentation methods, including UniverSeg, MedSAM, MedCLIP-SAM, BiomedParse, and SAMUS on most seen datasets while maintaining strong performance on unseen datasets without additional fine-tuning. These results underscore the promise of VLMs in scalable and robust ultrasound image analysis, reducing dependence on large, organ-specific annotated datasets. We will publish our code on code.sonography.ai after acceptance.

In mixed reality (MR) environments, understanding space and creating virtual objects is crucial to providing an intuitive and rich user experience. This paper introduces sMoRe (Spatial Mapping and Object Rendering Environment), an MR application that combines Generative AI (GenAI) with large language models (LLMs) to assist users in creating, placing, and managing virtual objects within physical spaces. sMoRe allows users to use voice or typed text commands to create and place virtual objects using GenAI while specifying spatial constraints. The system leverages LLMs to interpret users' commands, analyze the current scene, and identify optimal locations. Additionally, sMoRe integrates text-to-3D generative AI to dynamically create 3D objects based on users' descriptions. Our user study demonstrates the effectiveness of sMoRe in enhancing user comprehension, interaction, and organization of the MR environment.

Optimal information and knowledge management is crucial for organizations to achieve their objectives efficiently. As a rare and valuable resource, effective knowledge management provides a strategic advantage and has become a key determinant of organizational success. The study aims to identify critical success and failure factors for implementing knowledge management systems in government organizations. This research employs a descriptive survey methodology, collecting data through random interviews and questionnaires. The study highlights the critical success factors for knowledge management systems in government organizations, including cooperation, an open atmosphere, staff training, creativity and innovation, removal of organizational constraints, reward policies, role modeling, and focus. Conversely, failure to consider formality, staff participation, collaboration technologies, network and hardware infrastructure, complexity, IT staff, and trust can pose significant obstacles to successful implementation.

An increasing number of public datasets have shown a marked impact on automated organ segmentation and tumor detection. However, due to the small size and partially labeled problem of each dataset, as well as a limited investigation of diverse types of tumors, the resulting models are often limited to segmenting specific organs/tumors and ignore the semantics of anatomical structures, nor can they be extended to novel domains. To address these issues, we propose the CLIP-Driven Universal Model, which incorporates text embedding learned from Contrastive Language-Image Pre-training (CLIP) to segmentation models. This CLIP-based label encoding captures anatomical relationships, enabling the model to learn a structured feature embedding and segment 25 organs and 6 types of tumors. The proposed model is developed from an assembly of 14 datasets, using a total of 3,410 CT scans for training and then evaluated on 6,162 external CT scans from 3 additional datasets. We rank first on the Medical Segmentation Decathlon (MSD) public leaderboard and achieve state-of-the-art results on Beyond The Cranial Vault (BTCV). Additionally, the Universal Model is computationally more efficient (6x faster) compared with dataset-specific models, generalized better to CT scans from varying sites, and shows stronger transfer learning performance on novel tasks.

Despite the considerable progress in automatic abdominal multi-organ segmentation from CT/MRI scans in recent years, a comprehensive evaluation of the models' capabilities is hampered by the lack of a large-scale benchmark from diverse clinical scenarios. Constraint by the high cost of collecting and labeling 3D medical data, most of the deep learning models to date are driven by datasets with a limited number of organs of interest or samples, which still limits the power of modern deep models and makes it difficult to provide a fully comprehensive and fair estimate of various methods. To mitigate the limitations, we present AMOS, a large-scale, diverse, clinical dataset for abdominal organ segmentation. AMOS provides 500 CT and 100 MRI scans collected from multi-center, multi-vendor, multi-modality, multi-phase, multi-disease patients, each with voxel-level annotations of 15 abdominal organs, providing challenging examples and test-bed for studying robust segmentation algorithms under diverse targets and scenarios. We further benchmark several state-of-the-art medical segmentation models to evaluate the status of the existing methods on this new challenging dataset. We have made our datasets, benchmark servers, and baselines publicly available, and hope to inspire future research. Information can be found at https://amos22.grand-challenge.org.

Human medical data can be challenging to obtain due to data privacy concerns, difficulties conducting certain types of experiments, or prohibitive associated costs. In many settings, data from animal models or in-vitro cell lines are available to help augment our understanding of human data. However, this data is known for having low etiological validity in comparison to human data. In this work, we augment small human medical datasets with in-vitro data and animal models. We use Invariant Risk Minimisation (IRM) to elucidate invariant features by considering cross-organism data as belonging to different data-generating environments. Our models identify genes of relevance to human cancer development. We observe a degree of consistency between varying the amounts of human and mouse data used, however, further work is required to obtain conclusive insights. As a secondary contribution, we enhance existing open source datasets and provide two uniformly processed, cross-organism, homologue gene-matched datasets to the community.

Romanian is one of the understudied languages in computational linguistics, with few resources available for the development of natural language processing tools. In this paper, we introduce LaRoSeDa, a Large Romanian Sentiment Data Set, which is composed of 15,000 positive and negative reviews collected from one of the largest Romanian e-commerce platforms. We employ two sentiment classification methods as baselines for our new data set, one based on low-level features (character n-grams) and one based on high-level features (bag-of-word-embeddings generated by clustering word embeddings with k-means). As an additional contribution, we replace the k-means clustering algorithm with self-organizing maps (SOMs), obtaining better results because the generated clusters of word embeddings are closer to the Zipf's law distribution, which is known to govern natural language. We also demonstrate the generalization capacity of using SOMs for the clustering of word embeddings on another recently-introduced Romanian data set, for text categorization by topic.

The liquid state machine (LSM) combines low training complexity and biological plausibility, which has made it an attractive machine learning framework for edge and neuromorphic computing paradigms. Originally proposed as a model of brain computation, the LSM tunes its internal weights without backpropagation of gradients, which results in lower performance compared to multi-layer neural networks. Recent findings in neuroscience suggest that astrocytes, a long-neglected non-neuronal brain cell, modulate synaptic plasticity and brain dynamics, tuning brain networks to the vicinity of the computationally optimal critical phase transition between order and chaos. Inspired by this disruptive understanding of how brain networks self-tune, we propose the neuron-astrocyte liquid state machine (NALSM) that addresses under-performance through self-organized near-critical dynamics. Similar to its biological counterpart, the astrocyte model integrates neuronal activity and provides global feedback to spike-timing-dependent plasticity (STDP), which self-organizes NALSM dynamics around a critical branching factor that is associated with the edge-of-chaos. We demonstrate that NALSM achieves state-of-the-art accuracy versus comparable LSM methods, without the need for data-specific hand-tuning. With a top accuracy of 97.61% on MNIST, 97.51% on N-MNIST, and 85.84% on Fashion-MNIST, NALSM achieved comparable performance to current fully-connected multi-layer spiking neural networks trained via backpropagation. Our findings suggest that the further development of brain-inspired machine learning methods has the potential to reach the performance of deep learning, with the added benefits of supporting robust and energy-efficient neuromorphic computing on the edge.

Purpose: Accurate segmentation of clinical target volumes (CTV) and organs-at-risk is crucial for optimizing gynecologic brachytherapy (GYN-BT) treatment planning. However, anatomical variability, low soft-tissue contrast in CT imaging, and limited annotated datasets pose significant challenges. This study presents GynBTNet, a novel multi-stage learning framework designed to enhance segmentation performance through self-supervised pretraining and hierarchical fine-tuning strategies. Methods: GynBTNet employs a three-stage training strategy: (1) self-supervised pretraining on large-scale CT datasets using sparse submanifold convolution to capture robust anatomical representations, (2) supervised fine-tuning on a comprehensive multi-organ segmentation dataset to refine feature extraction, and (3) task-specific fine-tuning on a dedicated GYN-BT dataset to optimize segmentation performance for clinical applications. The model was evaluated against state-of-the-art methods using the Dice Similarity Coefficient (DSC), 95th percentile Hausdorff Distance (HD95), and Average Surface Distance (ASD). Results: Our GynBTNet achieved superior segmentation performance, significantly outperforming nnU-Net and Swin-UNETR. Notably, it yielded a DSC of 0.837 +/- 0.068 for CTV, 0.940 +/- 0.052 for the bladder, 0.842 +/- 0.070 for the rectum, and 0.871 +/- 0.047 for the uterus, with reduced HD95 and ASD compared to baseline models. Self-supervised pretraining led to consistent performance improvements, particularly for structures with complex boundaries. However, segmentation of the sigmoid colon remained challenging, likely due to anatomical ambiguities and inter-patient variability. Statistical significance analysis confirmed that GynBTNet's improvements were significant compared to baseline models.

The problem of robotic synchronisation and coordination is a long-standing one. Combining autonomous, computerised systems with unpredictable real-world conditions can have consequences ranging from poor performance to collisions and damage. This paper proposes using coupled oscillators to create a drone swarm that is decentralised and self organising. This allows for greater flexibility and adaptiveness than a hard-coded swarm, with more resilience and scalability than a centralised system. Our method allows for a variable number of drones to spontaneously form a swarm and react to changing swarm conditions. Additionally, this method includes provisions to prevent communication interference between drones, and signal processing techniques to ensure a smooth and cohesive swarm.

We present OrbNet Denali, a machine learning model for electronic structure that is designed as a drop-in replacement for ground-state density functional theory (DFT) energy calculations. The model is a message-passing neural network that uses symmetry-adapted atomic orbital features from a low-cost quantum calculation to predict the energy of a molecule. OrbNet Denali is trained on a vast dataset of 2.3 million DFT calculations on molecules and geometries. This dataset covers the most common elements in bio- and organic chemistry (H, Li, B, C, N, O, F, Na, Mg, Si, P, S, Cl, K, Ca, Br, I) as well as charged molecules. OrbNet Denali is demonstrated on several well-established benchmark datasets, and we find that it provides accuracy that is on par with modern DFT methods while offering a speedup of up to three orders of magnitude. For the GMTKN55 benchmark set, OrbNet Denali achieves WTMAD-1 and WTMAD-2 scores of 7.19 and 9.84, on par with modern DFT functionals. For several GMTKN55 subsets, which contain chemical problems that are not present in the training set, OrbNet Denali produces a mean absolute error comparable to those of DFT methods. For the Hutchison conformers benchmark set, OrbNet Denali has a median correlation coefficient of R^2=0.90 compared to the reference DLPNO-CCSD(T) calculation, and R^2=0.97 compared to the method used to generate the training data (wB97X-D3/def2-TZVP), exceeding the performance of any other method with a similar cost. Similarly, the model reaches chemical accuracy for non-covalent interactions in the S66x10 dataset. For torsional profiles, OrbNet Denali reproduces the torsion profiles of wB97X-D3/def2-TZVP with an average MAE of 0.12 kcal/mol for the potential energy surfaces of the diverse fragments in the TorsionNet500 dataset.

Employees of early childhood education and care (ECEC) organisations may experience a wide range of barriers as they attempt to integrate information technology (IT) into their work practices. However, studies within the ECEC organisational literature which attempt to identify and understand these barriers are scant. This literature review is the first to present consolidated findings from the body of knowledge on barriers to the integration of IT within ECEC organisations. In addition to highlighting limitations and gaps in the literature, it proposes a tri-perspective framework to provide for future research to develop a deeper understanding of not only what barriers exist but also how they interrelate and shape the IT integration process and the work practices of ECEC organisational employees.