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01.
arXiv (CS.AI) 2026-06-16

Beyond Classification: A Cough Regression Benchmark for Respiratory Acoustic Foundation Models

arXiv:2606.15436v1 Announce Type: cross Abstract: Respiratory acoustic foundation models (FMs) excel at cough classification, yet their ability to predict continuous health quantities from cough audio remains largely unexplored, despite the clinical value of passive age, BMI, and disease probability estimation in settings where physical measurements are unavailable. We introduce the multi-model, multi-target cough regression benchmark evaluating five FMs (OPERA-CT, OPERA-CE, OPERA-GT, HeAR, M2D+Resp) across six targets on three datasets under subject-disjoint protocols, comparing linear, MLP-small, and full MLP regression heads. MLP-small beats the mean-predictor baseline on all tasks and linear probing in 23 of 30 model x task cases, with full MLP overfitting on small clinical data but recovering on larger sets, revealing a dataset size x head-capacity trade-off. HeAR leads within-dataset age regression on Coswara (9.12 yr MAE); its CIDRZ result is excluded from headline claims owing to possible HeAR-CIDRZ pretraining overlap. OPERA-GT is favored over OPERA-CT on age in all three datasets, with the CIDRZ margin within seed variance, extending a generative-pretraining advantage from breath to cough. HeAR and M2D+Resp reach near-full performance at N = 50 samples while OPERA models require N = 400. Cross-dataset transfer is strongly asymmetric as large diverse data generalises to small clinical populations (CoughVID to CIDRZ: -0.17 yr) but not vice versa (CIDRZ to Coswara: +2.43 yr, +26.6%).

02.
arXiv (CS.AI) 2026-06-19

Interpretable and Verifiable Hardware Generation with LLM-Driven Stepwise Refinement

arXiv:2606.19387v1 Announce Type: cross Abstract: Large language models (LLMs) have achieved remarkable success in software development. However, they are susceptible to hallucinations, meaning that they can introduce subtle semantic and logical errors. Due to the high stakes in chip design and manufacturing, hardware engineers are still reluctant to rely on LLMs for register-transfer level (RTL) generation. In this paper, we propose a hardware generation framework that combines the creativity and broad knowledge of LLMs with the explainability and mathematical rigor of formal methods. Specifically, we devise a set of transformation rules that cover various design decisions and hardware features. By iteratively applying these rules, an LLM agent can convert a design specification into an RTL program with guaranteed correctness. Experimental results demonstrate the effectiveness and efficiency of the framework.

03.
arXiv (CS.AI) 2026-06-11

Position: Hippocampal Explicit Memory Is the Cornerstone for AGI

Authors:

arXiv:2606.11245v1 Announce Type: new Abstract: Large Language Models (LLMs) have demonstrated remarkable capabilities across various tasks, raising expectations for Artificial General Intelligence (AGI). This position paper argues that integrating explicit memory is the cornerstone for advancing LLMs toward AGI. The key reason is that the underlying learning mechanism of LLMs is highly analogous to human implicit memory. However, higher-order cognitive functions necessary for AGI, such as long-term strategic planning, metacognition, and symbolic reasoning, heavily rely on hippocampal explicit memory and cannot arise solely from implicit statistical learning. Drawing on findings from neuroscience, I advance this perspective and complement it with computational requirements for artificial explicit memory systems, hoping to foster further research and lay the groundwork for explicit memory integration.

04.
Nature (Science) 2026-06-10

SIRT7 regulates dosage compensation and safeguards the female X chromosome

Sirtuins are deacetylases implicated in stress responses and longevity in mammals1,2. Although their differential impact on disease for the two sexes has been noted3–7, the underlying reasons are unclear. Here, using Sirt7 as a model in mice, we examine the mechanisms leading to sex differences and find that Sirt7−/− female mice have decreased fitness throughout their lifespan. Notably, SIRT7 preferentially localizes to the sex chromosomes. In female individuals, SIRT7 loss affects X-chromosome inactivation, the first arm of dosage compensation that equalizes X-linked gene expression between males and females8–10. Xist is overexpressed and gene silencing becomes more efficient. However, SIRT7 loss has greatest impact on the active X (Xa) chromosome. The Xa chromosome becomes hyperacetylated at Lys36 of histone H3, structurally disorganized, prone to DNA damage and overexpressed. Increased Xa-chromosome expression leads to genome imbalance and augmented X-chromosome upregulation—the second arm of dosage compensation that balances X-chromosome versus autosomal gene expression. These data reveal an essential crosstalk between sirtuins and the sex chromosomes, with SIRT7 safeguarding X-chromosome integrity and dosage balance with autosomes. We propose that the sex bias in SIRT7 biology can be explained in part by unequal effects on the sex chromosomes. SIRT7 safeguards X-chromosome integrity and dosage balance with autosomes.

05.
arXiv (CS.LG) 2026-06-19

Kolmogorov-Arnold Reservoir Computing

arXiv:2606.19984v1 Announce Type: new Abstract: Reservoir computing offers a lightweight framework for forecasting dynamical systems but may struggle to capture long-range dependencies due to limited representational capacity. Conventional reservoir computing recurrently uses trainable reservoirs with hyperparameter sensitivity, while the next-generation reservoir computing removes recurrence at the cost of rapidly growing feature dimensions. Here, we develop Kolmogorov-Arnold Reservoir Computing (KARC), which replaces reservoirs with explicit basis-function expansions inspired by the Kolmogorov-Arnold representation theorem. We rigorously show that KARC is a lightweight design of Kolmogorov-Arnold networks (KANs), preserving the potential expressive capacity of KANs while admitting efficient closed-form training of reservoir computing. At comparable cost, KARC outperforms existing reservoir computing methods on challenging benchmarks including partial differential equations. It can also be integrated with generative diffusion models for text-to-image generation. This work thus establishes a principled bridge between reservoir computing and KANs, enabling efficient and high-fidelity dynamical system forecasting.

06.
arXiv (CS.LG) 2026-06-16

ExpRL: Exploratory RL for LLM Mid-Training

arXiv:2606.17024v1 Announce Type: new Abstract: Sparse reward reinforcement learning (RL) has become a standard tool for improving LLM reasoning, but its success depends critically on the coverage present in the base model. In practice, models are often primed for RL through mid-training on curated reasoning traces that teach useful primitive skills such as decomposition, verification, or self-correction. Although effective, this strategy requires manually specifying what the model should learn, and it remains unclear whether such primitive coverage is enough for much harder problems, which require combining these skills into broader solution strategies. We study a more automated approach: RL-based mid-training using large corpora of human-written question-answer data. Rather than treating reference solutions as targets to imitate, our method, ExpRL, uses them as reward scaffolds: references are hidden from the policy and used only to construct problem-specific grading rubrics for judging on-policy reasoning traces. The policy samples from the original problem prompt, while an LLM judge compares the sampled reasoning trace against the reference solution and assigns outcome-level or process-level dense rewards. This lets ExpRL reinforce partial progress, useful intermediate reductions, and productive reasoning behaviors that sparse final-answer rewards often fail to upweight. On challenging math reasoning tasks, ExpRL yields stronger RL priming than SFT, sparse-reward GRPO, and self-distillation, and provides a better initialization for subsequent sparse-reward RL. Additional mixed-domain experiments further suggest that ExpRL can extend beyond the original math-only setting.

07.
arXiv (quant-ph) 2026-06-24

When to Skip Syndrome Extraction in Surface-GKP Codes

arXiv:2606.24469v1 Announce Type: new Abstract: Fault-tolerant quantum error correction requires repeated syndrome extraction to address errors induced by the syndrome-extraction circuit itself. However, repeated syndrome extraction incurs significant overhead in terms of gate count and ancilla consumption (e.g., Gottesman-Kitaev-Preskill (GKP) states). Moreover, noisy syndrome extraction can itself inject additional errors into the data qubits. To address these issues, we propose a concrete adaptive skipping scheme for the surface-GKP code, a representative GKP-concatenated architecture, that uses analog information naturally generated during inner GKP correction. At each round, the scheme selects one of four actions: measuring both Z-type and X-type surface-code stabilizers, measuring only one type, or skipping both types and reusing previous syndromes. The decision is based on a reliability comparison between reusing the previous syndrome value and performing a new noisy syndrome extraction. Using circuit-level simulations, we show that the adaptive skipping scheme can reduce the number of surface-code stabilizer measurements while maintaining logical error rates comparable to or lower than those of the full-measurement baseline. The improvement is most pronounced when gate and measurement noise are larger than idle noise, so that avoiding unnecessary syndrome extraction reduces the noise injected into the code. These results indicate that analog information from inner GKP correction can be used not only to improve decoding but also to reduce the measurement overhead of outer-code syndrome extraction.

08.
arXiv (CS.LG) 2026-06-12

Metriplectic Conditional Flow Matching for Dissipative Dynamics

arXiv:2509.19526v2 Announce Type: replace Abstract: Metriplectic conditional flow matching (MCFM) learns dissipative dynamics without violating first principles. Neural surrogates often inject energy and destabilize long-horizon rollouts; MCFM instead builds the conservative-dissipative split into both the vector field and a structure preserving sampler. MCFM trains via conditional flow matching on short transitions, avoiding long rollout adjoints. In inference, a Strang-prox scheme alternates a symplectic update with a proximal metric step, ensuring discrete energy decay; an optional projection enforces strict decay when a trusted energy is available. We provide continuous and discrete time guarantees linking this parameterization and sampler to conservation, monotonic dissipation, and stable rollouts. On a controlled mechanical benchmark, MCFM yields phase portraits closer to ground truth and markedly fewer energy-increase and positive energy rate events than an equally expressive unconstrained neural flow, while matching terminal distributional fit.

09.
arXiv (CS.LG) 2026-06-11

JGRA: Jacobian Geometry Robustness Assessment in NISQ Noise-Aware Quantum Neural Networks

arXiv:2606.09964v2 Announce Type: replace-cross Abstract: The NISQ era places stringent constraints on quantum computation, where noise and decoherence fundamentally limit performance. In classical deep learning, model robustness and resilience to perturbations are well studied: deep neural networks (DNNs) maintain high performance despite pruning, noise injection, and structural perturbations due to inherent redundancy in their representations. A central challenge in quantum machine learning is to transfer this notion of robustness to quantum neural networks (QNNs) under realistic NISQ noise. While classical deep learning exhibits robustness through structural redundancy, analogous principles for QNNs remain underdeveloped. We propose JGRA: a framework for assessing robustness in noise-aware QNNs via Jacobian geometry, capturing model sensitivity to parameter perturbations induced by noise. Our method includes entropy-matched noise calibration, noise-aware training, and noise-conditioned Jacobian extraction, yielding geometric descriptors that link clean-regime structure to noisy inference behaviour. We also empirically demonstrate that these descriptors encode predictive information about robustness under unseen noise.

10.
PLOS Medicine 2026-05-20

Associations between hematologic dynamics during pregnancy and obstetric complications: A retrospective observational study

by Veronica Tozzo, Rachel Petherbridge, Kaitlyn James, Sarah Hsu, Deepti Pant, Chloe Michalopoulos, Brody H. Foy, Tanayott Thaweethai, Christopher Mow, Jacqueline Maya, Carolina Batlle Camero, Lydia Shook, Kathryn J. Gray, Logan Mauney, John M. Higgins, Camille E. Powe Background Pregnancy alters hematologic state as measured by complete blood count (CBC), but the longitudinal changes in CBC indices that define healthy pregnancies are not well established. In a large cohort based at an academic health system in the United States, we aimed to define reference intervals and typical longitudinal changes in CBC indices during pregnancy. We then tested for associations between extreme CBC values for gestational age or extreme longitudinal changes in CBC indices and obstetric complications. Methods and findings We studied nine CBC indices in individuals with singleton pregnancies who delivered after 30 weeks’ gestation and presented for prenatal care prior to 20 weeks. The electronic health record (EHR)-based Maternal Health Cohort (Massachusetts General Hospital; 1998–2016) formed our discovery cohort of 45,992 pregnancies, 18% of which had relevant complications. We developed a validation cohort of 48,868, 27% with complications from EHR data in the Mass General Brigham healthcare system from 2016 to 2024. In pregnancies without complications in the discovery cohort, we derived gestational-age-specific reference intervals (2.5th–97.5th percentile) and established typical intra-pregnancy longitudinal changes. In the validation cohort, we then tested CBC values outside of the 26–29 weeks’ gestation reference interval and CBC rare changes (uncommon changes in magnitude and direction) between 7–14 and 26–29 weeks’ gestation for association with a composite outcome (hypertensive disorders of pregnancy, small for gestational age birthweight, preterm birth) and its individual components using generalized estimating equations. Derived reference intervals differed from those in the literature for mean red cell volume, mean red cell hemoglobin, red cell count, and mean red cell hemoglobin concentration; reference intervals for other indices were similar to those previously published. In validation, hematocrit, hemoglobin, and red cell count values above their gestational-age specific reference intervals were associated with increased risk of the composite obstetric outcome: odds ratios (ORs) of 1.4 (95% CI [1.2, 1.5] p 

11.
arXiv (CS.CL) 2026-06-17

ProvenanceGuard: Source-Aware Factuality Verification for MCP-Based LLM Agents

Tool-using LLM agents increasingly use the Model Context Protocol (MCP) to answer from heterogeneous evidence sources, including search, APIs, databases, clinical records, and formulary tools. Standard factuality metrics usually test whether an answer is supported by pooled evidence, missing a provenance-sensitive failure mode: a claim may be supported somewhere while being attributed to the wrong source. We call this cross-source conflation. We introduce ProvenanceGuard, a source-aware verifier for MCP-grounded answers. It consumes captured MCP traces with stable tool IDs, source IDs, and raw outputs; decomposes answers into atomic claims; routes claims to source-specific evidence; checks support with NLI and a token-alignment proxy; compares stated attribution with the routed source; and returns per-claim verdicts plus an answer-level allow/block decision. Blocked answers can be repaired with retrieval-augmented answer revision and re-verified. We evaluate on 281 medical-domain MCP-agent traces. A 266-trace adjudicated subset yields 2,325 LLM-assisted claim labels split by trace; 361 held-out labels are human-verified. On the 40-trace held-out split, ProvenanceGuard achieves block F1 0.802 and source accuracy 0.858 over 260 source-eligible claims, outperforming source-blind baselines that do not emit claim-to-source IDs. On a harder multi-source benchmark it reaches block F1 0.846, while source-plus-relation accuracy drops to 0.229, showing that exact source ownership remains difficult with semantically close sources. Repair-and-reverify resolves all blocked answers in the full trace set, often via conservative fallback. In 50 controlled clinical conflation probes, ProvenanceGuard detects all injected attribution swaps with no retained wrong attribution. These results show that source attribution is an independent axis for factuality verification in MCP-based agents.

12.
arXiv (CS.CL) 2026-06-18

MemRerank: Preference Memory for Personalized Product Reranking

LLM-based shopping agents increasingly rely on long purchase histories and multi-turn interactions for personalization, yet naively appending raw history to prompts is often ineffective due to noise, length, and relevance mismatch. We propose MemRerank, a preference memory framework that distills user purchase history into concise, query-independent signals for personalized product reranking. To study this problem, we build an end-to-end benchmark and evaluation framework centered on an LLM-based 1-in-5 selection task, which measures both memory quality and downstream reranking utility. We further train the memory extractor with reinforcement learning (RL), using downstream reranking performance as supervision. Experiments with two LLM-based rerankers show that MemRerank consistently outperforms no-memory, raw-history, and off-the-shelf memory baselines, yielding up to +10.61 absolute points in 1-in-5 accuracy. These results suggest that explicit preference memory is a practical and effective building block for personalization in agentic e-commerce systems.

13.
arXiv (CS.LG) 2026-06-17

Continuous-time Optimal Stopping through Deep Reinforcement Learning

arXiv:2606.17545v1 Announce Type: new Abstract: Simulation based solvers for optimal stopping problems must discretize the stopping decision. Under classical dynamic programming, a coarse exercise grid with only a few stopping opportunities can materially undervalue the optimal expected reward, whereas on a very fine grid, approximation errors accumulate through the backward recursion. To remove this limitation, we develop a new reinforcement-learning inspired algorithm that enables us to learn the exercise rule at arbitrarily fine time resolution. Our CARLOS (Continuous-time Adaptive Reinforcement Learning for Optimal Stopping) algorithm utilizes an aggregate deep neural network (ADNN) to learn a joint space-time decision boundary. Starting from a coarse time grid, we progressively increase the frequency of stopping opportunities, while in parallel training the ADNN to refine its timing-value estimates. We moreover design an adaptive sampling strategy that gradually concentrates training effort near the stopping boundary. Benchmarked results show that CARLOS delivers higher prices than existing Bermudan solvers, approaching the American upper bound, and achieves high computational efficiency relative to non-RL comparators.

14.
medRxiv (Medicine) 2026-06-24

External Validation and Calibration Assessment of Explainable Machine Learning Models for GVHD Prediction After Allogeneic HSCT

Background Graft versus host disease (GVHD) remains a major determinant of morbidity and mortality following allogeneic hematopoietic stem cell transplantation (allo HSCT). Existing GVHD prediction models demonstrate modest discrimination and limited generalizability, and calibration drift across external populations is rarely characterized despite its essential role in the clinical interpretability of predicted probabilities. Objectives To develop and externally validate an explainable machine learning framework for predicting acute and chronic GVHD and associated overall survival in patients with acute myeloid leukemia (AML), acute lymphoblastic leukemia (ALL), and myelodysplastic syndromes (MDS) undergoing allo HSCT, and to systematically characterize calibration across heterogeneous external validation cohorts to inform deployment requirements. Study Design The model was developed on three publicly available registry-derived datasets (N = 2,509) and externally validated across six independent cohorts (N = 14,788) comprising adult and pediatric allo HSCT recipients, including a regional Middle Eastern cohort (UAE and Jordan). A standardized preprocessing pipeline harmonized heterogeneous datasets. Gradient boosting models (CatBoost) were used for binary GVHD prediction; exploratory overall survival analysis used a Cox proportional hazards model with predicted acute GVHD risk as a covariate. Discrimination (AUROC with bootstrap 95% CI), calibration (logistic recalibration intercept and slope with analytical 95% CI), and feature importance (SHapley Additive exPlanations, SHAP) were assessed in training out-of-fold and all external cohorts. Results In internal validation, AUROC was 0.63 (95% CI 0.61-0.65) for acute GVHD and 0.72 (95% CI 0.70-0.74) for chronic GVHD. External validation demonstrated AUROC ranges of 0.51-0.57 (acute) and 0.54-0.64 (chronic), with consistent performance across disease subgroups despite substantial heterogeneity in transplant practices and feature availability. In exploratory survival analysis, the acute-GVHD-informed Cox model achieved a training-cohort C-index of 0.679 (95% CI 0.658-0.697); external C-indices ranged from 0.47-0.53. Calibration analysis identified systematic external risk overestimation (negative calibration intercept in 10 of 11 evaluable external cohort-target combinations) with heterogeneous slope drift requiring cohort-specific recalibration. Key predictors included recipient age, graft source, conditioning intensity, GVHD prophylaxis, and HLA match ratio. Conclusions An explainable, externally validated GVHD prediction framework was developed using heterogeneous registry-derived datasets, with systematic characterization of calibration drift across multiple external cohorts, an analysis rarely reported in prior GVHD prediction literature. Predictive performance was modest for acute GVHD and moderate for chronic GVHD, constrained by missing immunobiological variables and incomplete HLA characterization. Per-cohort recalibration is required before clinical deployment, with prospective validation and benchmarking against established GVHD risk scores identified as priority next steps.

15.
arXiv (quant-ph) 2026-06-16

Non-Hermitian Crystalline Braid Topology from Hermitian Projection: A Zero-Mode Resonance Mechanism

arXiv:2606.06626v2 Announce Type: replace-cross Abstract: Non-Hermitian topological phases are typically engineered through gain and loss, nonreciprocity, or interaction with an environment. Here we show that they can instead emerge purely by projecting a fully Hermitian, topologically trivial parent lattice onto an embedded subsystem. The mechanism is general: when a zero mode of the eliminated degrees of freedom couples to the retained subsystem, the embedding self-energy develops a pole, the zero-frequency description becomes singular, and topology is carried by the finite-frequency projected Green's function. We realize the mechanism exactly in a trivial nearest-neighbor square lattice with an embedded one-dimensional zig-zag brane. In the periodic transverse geometry, the parity of the eliminated complement selects the outcome: even sectors reduce to a regular Schur complement and yield conventional SSH-type descendants, whereas odd sectors host a sublattice-imbalance zero mode and follow the resonant route. There, the complex bands braid through isolated finite-frequency exceptional points (EPs), while a parity symmetry inherited from the embedding, together with $\mathrm{TRS}^{\dagger}$, induces conjugated pseudo-Hermiticity and quantizes the complex Berry phase. The stable bulk invariant of the nondegenerate phases is this quantized complex Berry phase; adjacent sectors are separated by parity-paired exceptional points whose half-integer vorticities encode the local exchange of complex-energy strands.The absence of the non-Hermitian skin effect ensures that the invariant is defined directly on the ordinary Brillouin zone. A topolectrical implementation of the projected response predicts momentum-resolved transmission minima at the exceptional-point transition frequencies together with a characteristic low-frequency resonant admittance, providing an experimentally testable signature of the mechanism.

16.
arXiv (CS.LG) 2026-06-12

Earth Science Foundation Models: From Perception to Reasoning and Discovery

arXiv:2605.12542v2 Announce Type: replace-cross Abstract: Large foundation models (FMs) are transforming Earth science by integrating heterogeneous multimodal data, such as multi-platform imagery, gridded reanalysis data, diverse geophysical and geochemical observations, and domain-specific text, to support tasks ranging from basic perception to advanced scientific discovery. This paper provides a unified review of Earth science foundation models (Earth FMs) through two complementary dimensions: depth, which traces the evolution of model capabilities from perception to multimodal reasoning and agentic scientific workflows, and breadth, which summarizes their expanding applications across the atmosphere, hydrosphere, lithosphere, biosphere, anthroposphere, and cryosphere, as well as coupled Earth system processes. Using this framework, we review representative multimodal Earth foundation models and compile more than 200 datasets and benchmarks spanning diverse Earth science tasks and modalities. We further discuss key challenges in multimodal data heterogeneity, scientific reliability and continual updating, scalability and sustainability, and the transition from foundation models to agentic and embodied Earth intelligence, and outline future directions toward more integrated, trustworthy, and actionable AI Earth scientists. Overall, this paper offers a structured roadmap for understanding the development of Earth foundation models from both capability depth and application breadth.

17.
arXiv (CS.LG) 2026-06-12

Smarter Saboteurs, Better Fixers: Scaling & Security in Linear Multi-Agent Workflows

arXiv:2606.12709v1 Announce Type: cross Abstract: As LLM-based multi-agent systems (MAS) are deployed in the wild, the resilience of their collaboration structures against adversarial compromise becomes a critical safety concern. Attackers may leverage prompt-injection or jailbreaking to sabotage individual agents within MAS workflows, but the interaction between model scaling and system-level resilience remains poorly understood. This paper investigates how model scale affects the security of linear multi-agent workflows. Our experiments across scales of two open-weight model families on the HumanEval benchmark reveal a compliance-correction symmetry: larger models are far more likely to faithfully execute malicious instructions, with the control-to-malicious performance drop reaching 53.7pp at 27B in uncorrected pipelines. However, appending a lightweight terminal Fixer stage collapses this to 0.6pp and restores statistical parity with control-level performance, demonstrating that strictly linear collaboration structures can be viable and resilient to adversaries at this scale, and suggesting that the brittleness previously attributed to linear topology may stem from a lack of correction.

18.
arXiv (CS.AI) 2026-06-15

Mask, Sample, Revise: A Revisable CTMC Inference Stack for Guided Discrete Flow Matching Text-to-Speech

arXiv:2606.13989v1 Announce Type: cross Abstract: Recent alignment-free non-autoregressive (NAR) text-to-speech (TTS) models formulate synthesis as a conditional infilling task, bypassing explicit duration predictors and external aligners. When speech is represented with neural codec tokens, the infilling problem becomes discrete, making Discrete Flow Matching (DFM), a Continuous-Time Markov Chain (CTMC) framework for discrete generation, a natural fit. However, inference-time control for stable low-step conditional infilling remains underexplored. We propose Mask, Sample, Revise, an inference-time CTMC stack for alignment-free DFM-TTS. The stack combines predictor-free guidance to strengthen text conditioning, prompt-matched conditional coupling to align the probability path with the acoustic prompt, and SC-ReMask, a schedule-constrained remasking mechanism that introduces token-to-mask transitions so early de-masking decisions can be revised. These components require no post-hoc fine-tuning and operate in a single tau-leaping sampler. Controlled ablations show that this stack improves intelligibility and robustness in the low-NFE prompted setting, outperforming unguided and guidance-only samplers with substantially more steps.

19.
arXiv (CS.LG) 2026-06-16

Smoothness Errors in Dynamics Models and How to Avoid Them

arXiv:2602.05352v3 Announce Type: replace Abstract: Modern neural networks have shown promise for solving partial differential equations over surfaces, often by discretizing the surface as a mesh and learning with a mesh-aware graph neural network. However, graph neural networks suffer from oversmoothing, where a node's features become increasingly similar to those of its neighbors. Unitary graph convolutions, which are mathematically constrained to preserve smoothness, have been proposed to address this issue. Despite this, in many physical systems, such as diffusion processes, smoothness naturally increases and unitarity may be overconstraining. In this paper, we systematically study the smoothing effects of different GNNs for dynamics modeling and prove that unitary convolutions hurt performance for such tasks. We propose relaxed unitary convolutions that balance smoothness preservation with the natural smoothing required for physical systems. We also generalize unitary and relaxed unitary convolutions from graphs to meshes. In experiments on PDEs such as the heat and wave equations over complex meshes and on weather forecasting, we find that our method outperforms several strong baselines, including mesh-aware transformers and equivariant neural networks.

20.
arXiv (CS.AI) 2026-06-12

Improving Crash Frequency Prediction from Simulated Traffic Conflicts Using Machine Learning Based Microsimulation

arXiv:2606.12500v1 Announce Type: cross Abstract: Traffic microsimulation combined with surrogate safety measures has increasingly been used as a proactive alternative to historical crash data for predicting crash frequency for current or planned road infrastructure designs. However, existing microsimulation-based safety studies have adopted simplified rule-based behaviour models, which reproduce traffic flow reasonably well but often fail to generate realistic conflict dynamics, limiting crash prediction accuracy. Recent advances in machine learning (ML)-based behaviour models offer a promising opportunity to potentially improve microsimulation realism and crash frequency predictions by learning human driving behaviour directly from large-scale trajectory datasets. To investigate this possibility, traffic microsimulation was conducted for five real-world signalised intersections in Leeds, UK, using both a standard rule-based model and a state-of-the-art ML model. Simulated vehicle trajectories were analysed using a two-dimensional Time-to-Collision metric to identify simulated conflicts, which were then modelled using Extreme Value Theory to predict crash frequency. Results show that conflicts from the ML model yielded crash predictions in line with the real-world crash data, whereas the rule-based model did not permit meaningful predictions, presumably due to a lack of model calibration to the specific simulated intersections. Directly using ML-generated simulated crashes to predict real-world crash frequency also yielded poor results, suggesting that while current ML models can realistically reproduce conflicts, they are not yet able to generate realistic crashes. Overall, the findings demonstrate that ML-based behaviour models are promising for improving crash prediction from simulated conflicts, without a need for location-specific model calibration, and suggest clear future directions for ML-based traffic microsimulation.

21.
arXiv (CS.LG) 2026-06-11

My Chemical Harness: Evolutionary Molecular Design over Synthetic Pathways with Large Language Model Agents

arXiv:2606.11256v1 Announce Type: cross Abstract: Designing molecules with target properties is most useful when candidate structures are accompanied by feasible synthetic routes. We introduce My Chemical Harness, a route-native evolutionary framework for goal-directed molecular design in which the search population consists of executable synthetic pathways rather than isolated molecular graphs. Each route is built from purchasable building blocks and reaction templates, executed by deterministic chemistry tools, and scored through task-specific molecular oracles. Large language models (LLMs) are used only as strategy controllers that select high-level preferences over route length, move type, reaction families, motifs, and exploration pressure, while local code performs route construction, validation, deduplication, scoring, selection, and memory updates. This separation lets the LLM guide exploration without allowing it to introduce hallucinated products or unsupported reaction steps. On a soluble epoxide hydrolase proxy task, our LLM agent improves over single pass LLM and deterministic controllers, reaching state-of-the-art performance across the sEH score, synthetic accessibility score, and AiZynthFinder success rate metrics. These results suggest that constrained LLM agents can play a significant role in molecular discovery without requiring training, fine-tuning, or dedicated generative models.

22.
arXiv (CS.AI) 2026-06-16

RaBiT: Residual-Aware Binarization Training for Accurate and Efficient LLMs

arXiv:2602.05367v3 Announce Type: replace Abstract: Efficient deployment of large language models (LLMs) requires extreme quantization, forcing a critical trade-off between low-bit efficiency and performance. Residual binarization enables hardware-friendly, matmul-free inference by stacking binary ($\pm$1) layers, but is plagued by pathological feature co-adaptation. We identify a key failure mode, which we term inter-path adaptation: during quantization-aware training (QAT), parallel residual binary paths learn redundant features, degrading the error-compensation structure and limiting the expressive capacity of the model. While prior work relies on heuristic workarounds (e.g., path freezing) that constrain the solution space, we propose RaBiT, a novel quantization framework that resolves co-adaptation by algorithmically enforcing a residual hierarchy. Its core mechanism sequentially derives each binary path from a single shared full-precision weight, which ensures that every path corrects the error of the preceding one. This process is stabilized by a robust initialization that prioritizes functional preservation over mere weight approximation. RaBiT redefines the 2-bit accuracy-efficiency frontier: it achieves state-of-the-art performance, rivals even hardware-intensive Vector Quantization (VQ) methods, and delivers a $4.49\times$ inference speed-up over full-precision models on an RTX 4090. Code is available at https://github.com/SamsungLabs/RaBiT.

23.
arXiv (CS.AI) 2026-06-11

Using Explainability as a Training-Time Reliability Signal for Efficient ECG Classification

arXiv:2606.12252v1 Announce Type: cross Abstract: Training deep neural networks for clinical time-series analysis is computationally demanding, yet many healthcare settings lack the resources required for repeated model development and deployment. This challenge is particularly evident in electrocardiogram classification, where large datasets and long training schedules make efficiency practically important. Progressive Data Dropout reduces training cost by excluding samples from gradient updates once they are learned, but it relies on model confidence and may retain samples that are difficult due to noise or ambiguity rather than useful signal. In this work, we introduce ERTS, an explainability-based reliability training signal for efficient ECG classification. ERTS uses explanation quality during training to distinguish between informative and unreliable uncertainty. Building on progressive data selection, we compute Grad-CAM attention maps for candidate samples and derive a focus score that measures whether model predictions are supported by coherent and localised patterns. Samples with low focus are filtered out, while those with meaningful attention are prioritised for gradient updates. We evaluate ERTS across three ECG datasets and multiple backbone architectures, showing consistent improvements in macro-F1 alongside reduced effective training cost. These results suggest that explanation quality can serve as a practical signal for improving both efficiency and reliability in clinical time-series learning. Code will be released.

24.
arXiv (CS.LG) 2026-06-15

Decompose Sparsely Where You Should, Absorb Densely Where You Should No

arXiv:2606.14040v1 Announce Type: new Abstract: Sparse autoencoders (SAEs) are typically trained to reconstruct the entire residual stream through a sparse dictionary, implicitly assuming that all activation content is amenable to sparse, monosemantic decomposition. We question this assumption and hypothesize that activations contain a low-rank, dense component that is computationally important to the model yet inherently unsuitable for sparse representation, which serves as a major source of the persistent dense latents widely observed in trained SAEs. To test this, we add a small rank-$r$ linear bottleneck in parallel with standard SAEs (BatchTopK and Matryoshka), allowing dense structure to be absorbed before sparse reconstruction. On Gemma-2-2B layer 12, a rank-24 bottleneck reduces dense latent count by up to 84\% while improving sparse probing and targeted probe perturbation on both architectures at matched sparsity. The absorbed component is (i) structurally identifiable as the top principal components and outlier dimensions; (ii) causally necessary, with removing it raising next-token cross-entropy by 7.5$\times$, far exceeding the 2.8$\times$ from removing the geometrically near-identical top-24 PCA directions; and (iii) redundantly encoded by sparse dictionaries, with ablating 787 maximally aligned sparse features raising cross-entropy by only 2.9$\times$ and ablating 2,048 topic-aligned features leaving MMLU topic classification virtually unchanged, whereas removing the scaffold drops it from 98.7\% to chance. Together, our findings identify a compact, semantically informative and causally important component of residual stream activations (which we term a computational scaffold) that standard sparse dictionaries represent inefficiently, suggesting that the scope of sparsity-based interpretability methods warrants careful re-examination.

25.
medRxiv (Medicine) 2026-06-24

Model-based Detection of Spatial Disease Boundaries Using Amortized Bayesian Inference

Disease boundary analysis identifies abrupt changes in health outcomes across geographic boundaries, guiding targeted public health interventions and outbreak surveillance. Current implementations often adopt a Bayesian "wombling" approach and largely rely on Markov Chain Monte Carlo (MCMC) posterior sampling, presenting scalability issues for large-scale disease surveillance. We leverage amortized Bayesian inference (ABI) to accelerate the detection of spatial health disparities between neighboring US counties by embedding neural posterior estimation within a Bayesian areal wombling framework. Exploiting the computational efficiency of ABI, we further introduce the Residual Disparity Elimination Target, a metric for the required reduction in mortality or prevalence for a region to eliminate a significant disparity with its neighbor. We analyze tracheal, bronchus, and lung cancer mortality rates across mainland US counties and achieve results concordant with MCMC analysis while scaling areal wombling to hundreds of outcomes and translating disparity detection into interpretable policy objectives.