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01.
arXiv (CS.LG) 2026-06-17

Turning music identification into a neural forward pass

arXiv:2606.17301v1 Announce Type: cross Abstract: Search, a foundational operation in computer science, maps a query to a matching item in a collection. It is typically implemented as a System-2 like, rule-based pipeline in which a key is computed, an index is probed, and candidates are verified. By contrast, human recognition resembles a System-1 like, associative model of identity recovery, in which even partial cues can trigger a recall without explicitly enumerating, ranking, or even accessing discrete candidates. Here, we show that music sound identification, a difficult search problem, can be performed in a single neural feed-forward pass by a generative transformer. Trained on an audio dataset, the model predicts the corresponding track identifier from a short audio excerpt. This approach surpasses state-of-the-art acoustic fingerprinting, with the largest gains for short audio segments (1 second), demonstrating the method is not only viable but advantageous. Moreover, it reduces external storage to 0.33% of the baseline footprint and improves inference latency by 2.3x (p95). Furthermore, the model can reject queries for unseen tracks, supporting open-set operation while reducing misattribution risk. Using music track identification as an example, this work reframes search, bringing it closer in spirit to human associative recognition and away from algorithmic database lookup.

02.
arXiv (quant-ph) 2026-06-15

Stab-QRAM: A Clifford-Only Quantum Oracle for Affine Boolean Data

arXiv:2509.26494v3 Announce Type: replace Abstract: Oracle-based quantum algorithms require coherent evaluation of classical functions on superposed inputs, and in fault-tolerant architectures this cost is dominated by non-Clifford gates: generic lookup constructions incur $T$-counts that grow with the data size. Here we show that affine Boolean functions $f(\mathbf{x})=A\mathbf{x}+\mathbf{b}$ over $\mathbb{F}_2$ – the algebraic core of parity checks, linear feedback shift registers, and cipher linear layers – are exactly the functions admitting computational-basis-preserving Clifford oracles, and we develop this correspondence into Stab-QRAM, a compiler mapping a specification $(A,\mathbf{b})$ to an ancilla-free circuit of CNOT and $X$ gates with zero $T$-count. Via K\"{o}nig's edge-coloring theorem, the compiled schedule provably attains the minimum depth for its gate set. Case studies spanning Simon-type oracles, block-encodings of $X$-type coset operators, and syndrome extraction for CSS codes show one compiler serving the algorithm, primitive, and error-correction layers of the quantum stack.

03.
bioRxiv (Bioinfo) 2026-06-11

HalluDesign-NA: Extending HalluDesign for De Novo Nucleic Acid Design

AlphaFold3 has revolutionized the prediction of biomolecular structures and interactions, including atomic-level modeling of nucleic acids. However, the de novo design of structured and functional nucleic acids remains a significant challenge. Here, we extend our HalluDesign framework to nucleic acid design by integrating NA-MPNN for nucleic acid sequence optimization and design. This new framework, HalluDesign-NA, enables iterative sequence-structure co-optimization, facilitating the de novo design of nucleic acids. Computational benchmarking across ssDNA, ssRNA, and aptamer design tasks demonstrates consistent improvements in confidence scores (pLDDT, ipTM), supporting the feasibility of de novo nucleic acid design under various constraints, such as sequence length, symmetry, and protein structure context. We anticipate that HalluDesign-NA will accelerate the de novo design of functional nucleic acids for applications in biotechnology and medicine. The source code for HalluDesign-NA is available at https://github.com/MinchaoFang/HalluDesign_NA.

04.
arXiv (CS.CV) 2026-06-16

DDTNet: Degradation Disentanglement and Transfer Network for Test-Time All-in-One De-weathering Adaptation

All-in-one adverse weather image restoration aims to remove multiple degradations, such as rain, haze, and snow, using a single unified model. Despite their broad applicability, existing methods typically compromise performance, delivering balanced but suboptimal results for individual degradation types. This issue becomes more pronounced when a domain gap exists between training and testing data. Motivated by the observation that modeling degradation patterns is more feasible than recovering clean content, we propose the Degradation Disentanglement and Transfer Network (DDTNet), which focuses specifically on degradation transfer. By disentangling degradation patterns from target-domain degraded images and transferring them to source domain clean images, DDTNet generates domain-adaptive paired training data. These pairs are then used to fine-tune restoration models, significantly enhancing their adaptability across diverse weather conditions and domains. The core of DDTNet is the Degradation Disentanglement Module (DDM), which comprises Degradation Coupled Attention (DCA) to capture both general and weather-specific features, thereby enabling effective disentanglement and transfer of degradation patterns. Experimental results demonstrate that DDTNet significantly and consistently improves existing all-in-one models across real-world deraining, desnowing, and dehazing datasets.

05.
arXiv (quant-ph) 2026-06-16

Certified Finite-Shot Operating Windows for Virtual Distillation and Symmetry Verification

arXiv:2606.15464v1 Announce Type: new Abstract: Quantum error mitigation methods are usually compared through their infinite-shot bias, but on real devices the comparison is decided by finite sampling budgets, estimator instabilities, and per-shot resource costs. We develop a finite-shot operating-window theory that makes this comparison certifiable for virtual distillation (VD) and symmetry verification (SV): for each method we derive a mean-squared-error law with explicit, non-asymptotic remainder constants. For VD, the law captures the statistical bias and denominator instability of its quotient estimator, with a concentration certificate locating the sample size beyond which the quotient is trustworthy; for SV, it isolates the bias floor left by undetectable errors and the sampling penalty set by the acceptance probability. A selection trichotomy classifies any two-method comparison into a tie, uniform dominance, or a genuine tradeoff with a certified crossing window, including a self-consistency test that rejects spurious crossings. The theory makes falsifiable predictions – operating-window locations scaling as $p^{-2}$ or $p^{-1}$ in the noise rate, and the sign pattern of all pairwise comparisons – which exact white-box experiments confirm with fitted exponent $-1.97$ against the predicted $-2$ and with $300/300$ sign agreement, within a pre-registered analysis whose single failed gate, an over-strict all-instance criterion, is reported and audited in full. Gate-level simulation and archived runs on two IBM backends then test the windows under device conditions: idealized VD windows exist, but realistic interferometry overhead and denominator instability erase them, and calibrated SV is the practical winner in the tested QAOA instances. This absence of a universal winner is not a failure of mitigation; it is the regime structure that certified operating windows predict.

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

Multi-Modal Contrastive Learning for Implicit Earth Embeddings via Location Tying

arXiv:2606.20167v1 Announce Type: new Abstract: Spatial prediction tasks are often limited by a lack of high-quality labelled ground-truth observations. To overcome this challenge, self-supervised pre-training is a possible solution, with contrastive learning dominant for location encoders. Those approaches usually align geographic coordinates with just one additional modality. We propose two multimodal contrastive learning architectures: Multimodal Embedding via Location Tying (MELT) and Sequential Alternating Location Training (SALT). These architectures expand this framework beyond two modalities by utilising unpaired geospatial data. Both methods are technically viable and match the performance of the strongest two-modality baseline (SATCLIP) across four downstream tasks. However, increasing the number of modalities does not consistently improve performance, suggesting that the chosen location encoder is the main limitation - the contrastive objective reaches its peak early, regardless of modality diversity or pre-training volume. MELT provides more stable training than SALT and presents a stronger foundation for future scaling.

07.
arXiv (CS.LG) 2026-06-19

A Model-Driven Approach for Developing Families of Reinforcement Learning Environments

arXiv:2606.20324v1 Announce Type: cross Abstract: Virtual training environments are software-intensive systems in which reinforcement learning (RL) agents learn, adapt, and demonstrate meaningful behavior. Virtual training environments offer a safe and cost-efficient alternative to training agents in real-world settings. However, to converge, most realistic RL problems require training in multiple, mostly similar but slightly different environments - i.e., families of environment variants. The typical development process of environment families is a labor-intensive and error-prone manual endeavor that does not scale well. To alleviate these issues, in this paper, we propose a model-driven approach for developing families of RL training environments. To obtain the family of environments, we develop an approach and prototype tool. In our approach, a hybrid genetic algorithm - a combination of population-based global search and heuristic local search - generates environment families. Mutations and constraints are expressed as model transformations and are operationalized into a search process by a state-of-the-art model transformation engine. We demonstrate the soundness of our approach in a wildfire mitigation scenario and curriculum learning - a particular learning paradigm that relies on environment families.

08.
arXiv (CS.CL) 2026-06-17

RubricsTree: Scalable and Evolving Open-Ended Evaluation of Personal Health Agents across Health Memory and Medical Skills

The LLM-empowered personal health agents with user health (sensor) metrics have offered a promising pathway to alleviate global disparities in healthcare access. However, large-scale clinical deployment remains constrained by an open-ended evaluation bottleneck: physician annotation is reliable but costly and unscalable, while LLM-as-a-judge evaluators are scalable but subjective, inconsistent, and sometimes clinically misaligned. We introduce RubricsTree, a scalable evaluation framework with an expert-aligned hierarchical taxonomy of over 100 atomic, clinically-verifiable Boolean rubrics, evolving from the insights of 4,000 real user queries through an iterative human-in-the-loop curation protocol with an expertise panel led by an experienced physician. A context-aware adaptive router activates only the relevant auto-weighted rubric subset per query, providing the throughput needed for scalable evaluation with expert-aligned quality. Through a systematic meta-evaluation, we show that RubricsTree (i) substantially exceeds a strong large-scale evaluation baseline in expert alignment on challenging open-ended queries; (ii) reliably penalizes contextually degraded responses; and (iii) when used as structured instructions, text feedback, or training rewards for performance optimization, yields up to ~66% relative gains on HealthBench for Gemini, GPT, and Qwen model families. RubricsTree thus provides a scalable, auditable, and evolving evaluation infrastructure required for the continuous optimization of product-level personal healthcare AI.

09.
arXiv (quant-ph) 2026-06-16

How Many Shots Are Enough for a Quantum Circuit?

arXiv:2606.16965v1 Announce Type: new Abstract: Quantum algorithms require repeated circuit executions, known as shots, to estimate output distributions accurately. Determining the minimal number of shots needed to meet a target accuracy is crucial to reduce costs and resource usage, especially on today's noisy and expensive quantum hardware. In this paper, we address the shot optimisation problem in a black-box setting, where no assumptions are made about the structure of the quantum circuit or the noise model of the backend. We introduce IncrementalExecution, a novel online framework that dynamically determines when to stop executing shots based on the principle of point of diminishing returns: the point at which additional shots no longer significantly alter the empirical distribution of a fixed circuit. The framework supports customisable policies for shot management, enabling flexible trade-offs between execution cost and result fidelity within static execution scenarios. We assess our proposal through an extensive experimental evaluation spanning 33,750 framework configurations across 180 unique static quantum circuit-backend combinations, for a total of 7.3M independent experiments. Unlike prior work that relies on problem-specific knowledge or algorithm-dependent assumptions (e.g., variational or adaptive workflows), our approach is applicable to a large set of static circuits and immediately deployable on current quantum cloud platforms.

10.
arXiv (CS.CV) 2026-06-16

DySink: Dynamic Frame Sinks for Autoregressive Long Video Generation

Autoregressive long video generation often adopts bounded-memory streaming for efficiency, typically combining local windows for short-term continuity with static early-frame sinks as long-range anchors. However, this fixed allocation keeps early frames cached even when the current visual state has substantially diverged from them, while discarding potentially more relevant intermediate history. As a result, the retained long-range context may become less adaptive and bias generation toward outdated cues; in severe cases, RoPE-induced phase re-alignment can homogenize inter-head attention and cause sink collapse, where content regresses toward sink frames. We propose DySink, a retrieval-based framework that maintains a compact memory bank and selects visually relevant historical frames as dynamic frame sinks. DySink couples adaptive retrieval with a sink anomaly gate, which detects excessive inter-head consensus over retrieved context and suppresses collapse-prone context. Experiments on minute-long videos show that DySink consistently improves dynamic degree over strong baselines while also achieving higher temporal quality. The code and model weights will be released at https://github.com/yebo0216best/DySink.

11.
arXiv (CS.AI) 2026-06-19

UltraQuant: 4-bit KV Caching for Context-Heavy Agents

arXiv:2606.20474v1 Announce Type: cross Abstract: Context-heavy agents place unusual pressure on the key-value (KV) cache: long prefixes are reused across many short turns, while concurrency determines whether the serving system can keep GPUs utilized. We study 4-bit KV-cache compression for this setting, using TurboQuant-style rotation and codebook quantization as a quality anchor and vLLM FP8 KV caching as the deployment anchor. We report three contributions. First, we frame 4-bit KV caching around multi-round agent workloads where task quality, cache residency, and serving throughput must be measured jointly. Second, we describe the practical design choices needed to make the 4-bit path robust, including asymmetric K/V treatment, Walsh-Hadamard rotation, QJL removal, and block-scale variants. Third, we present serving optimizations on AMD GPUs, including optimized decode-attention kernels and UltraQuant, an FP4 approximation path that uses FP8 queries, FP4 KV tensors, UE8M0 group scales, and native scaled-MFMA support on CDNA4. On a long-context, multi-turn agentic workload, UltraQuant cuts P50 time-to-first-token by 3.47x in the cache-pressured late rounds (2.3x across all rounds) and raises output throughput by 1.63x over the FP8 KV baseline.

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

EvoBrowseComp: Benchmarking Search Agents on Evolving Knowledge

Search Agents – large language models augmented with search tools – have intensified the need for future-proof evaluation benchmarks. Existing benchmarks such as BrowseComp rely on static knowledge, making them vulnerable to test-set contamination and parametric memorization. Consequently, models can achieve high scores through fact recall rather than genuine retrieval, obscuring true browsing competence via reasoning shortcuts. In this paper, we introduce EvoBrowseComp, an evolving benchmark of 400 English and 400 Chinese contamination-free complex questions synthesized via live-web traversal. To collect these questions, we design a three-agent collaborative framework: (1) a QA synthesis agent that retrieves fresh knowledge from the live web to synthesize QA pairs; (2) an information filtering agent that filters retrieved knowledge in terms of credibility and popularity to block parametric shortcuts; and (3) a high-level guidance agent that formalizes questions into reasoning graphs to reduce logical redundancy and shortcuts in synthesized QA pairs. Because the framework supports fully automated synthesis, EvoBrowseComp can be regularly updated to prevent data contamination and maintain temporal freshness. Extensive experiments confirm its great difficulty, requiring broad horizontal search. It establishes a scalable paradigm for auto-updatable, high-difficulty benchmarking that keeps pace with both evolving world knowledge and advancing agent capabilities.

13.
arXiv (CS.CV) 2026-06-11

SDQM: Synthetic Data Quality Metric for Object Detection Dataset Evaluation

The performance of machine learning models depends heavily on training data. The scarcity of large-scale, well-annotated datasets poses significant challenges in creating robust models. To address this, synthetic data generated through simulations and generative models has emerged as a promising solution, enhancing dataset diversity and improving the performance, reliability, and resilience of models. However, evaluating the quality of this generated data requires an effective metric. We introduce the Synthetic Dataset Quality Metric (SDQM) to assess data quality for object detection tasks without requiring model training to converge. This metric enables more efficient generation and selection of synthetic datasets, addressing a key challenge in resource-constrained object detection tasks. In our experiments, SDQM demonstrated a strong correlation with the mean average precision (mAP) scores of YOLO11, a leading object detection model, whereas previous metrics only exhibited moderate or weak correlations. In addition, it provides actionable insights into improving dataset quality, minimizing the need for costly iterative training. This scalable and efficient metric sets a new standard for evaluating synthetic data. The code for SDQM is available at https://github.com/ayushzenith/SDQM

14.
arXiv (CS.LG) 2026-06-17

Rethinking Dataset Distillation for Classification: Do Distilled Sets Outperform Coresets?

arXiv:2606.18209v1 Announce Type: new Abstract: Dataset distillation (DD) has emerged as a prominent approach in data centric machine learning, aiming to synthesize compact training sets for efficient training by compressing the information in large datasets into a small number of synthetic samples. However, DD methods are often evaluated under inconsistent evaluation protocols, ranging from standard ERM to single/multi-teacher supervision, making it difficult to isolate the effectiveness of distilled data from evaluation. Moreover, many prior methods claim that DD outperforms data pruning approaches such as coreset selection (CS), based on the assumption that restricting condensed datasets to subsets of real samples fundamentally limits their expressiveness. In this work, we critically evaluate DD methods through large-scale experiments using standardized datasets and evaluation protocols to assess their intrinsic effectiveness. We benchmark seven state-of-the-art (SOTA) DD methods on ImageNet-1K, ImageNet100, and ImageNette, using three widely adopted training protocols against three CS strategies. Our results show that while some DD methods fail to outperform even simple random subsets, the SOTA DD approaches are comparable to or worse than coresets on large-scale datasets and incur a substantially higher cost for construction. Beyond accuracy, we also evaluate the representativeness, diversity, and quality of condensed sets, and find that coresets consistently achieve better coverage of the original data distribution. These findings highlight the limited practical advantages of current DD methods and show that coresets remain competitive and are often a more computationally efficient alternative for data-centric learning.

15.
arXiv (CS.CL) 2026-06-16

A Practical Evaluation Method for Long-Form Simultaneous Speech-to-Speech Translation

Simultaneous speech-to-speech translation (SimulS2ST) enables real-time cross-lingual communication, but existing evaluation has focused largely on short or pre-segmented speech rather than long-form, continuous input. Prior approaches are difficult to reproduce and make assumptions that do not hold for end-to-end systems. We present a practical evaluation method for long-form SimulS2ST. Given source speech, pre-segmented source transcripts, and reference translations, we run automatic speech recognition (ASR) and forced alignment on the generated target speech to recover token-level timestamps, then apply a sentence-embedding-based aligner to match the target text to its corresponding source sentences. This enables sentence-level computation of latency and quality metrics, including YAAL and xCOMET, which are then aggregated into final system-level scores. Experiments on representative SimulS2ST systems show that the method is effective in practice and reveal that current systems suffer from substantial latency accumulation on long speech.

16.
bioRxiv (Bioinfo) 2026-06-11

Machine Learning-Guided Discovery of Bacterial-Selective Membrane-Active Compounds Reveals Mechanistic Bias in Antibiotic Training Datasets

The rise of antibiotic resistance necessitates the discovery of antibacterial compounds with novel mechanisms of action (MoAs). Recent machine learning approaches have shown promise in antibacterial compound discovery, but often identify derivatives of known antibiotic classes rather than mechanistically novel compounds. Previous approaches applied Tanimoto similarity filters at the end of screening pipelines, but this method has substantial drawbacks: Tanimoto similarity can be misleading in chemical space, and post-hoc filtering does not influence what activity models learn to prioritize. Here, we present a machine learning pipeline that addresses chemical novelty upfront by employing an XGBoost-based MoA classifier to explicitly prioritize compounds predicted to have mechanisms distinct from known antibiotic classes, combined with graph neural networks for antibacterial activity and toxicity prediction. Applied to the Zinc20 database, our approach successfully identified non-toxic antibacterial compounds structurally distinct from known antibiotics. Notably, the majority of these hits exhibited membrane-targeting activity with selectivity for bacterial cells over mammalian cells, suggesting potential for next-generation membrane-active antibiotics. However, we did not identify compounds with novel protein targets. Systematic analysis revealed that this limitation stems from mechanistic bias in training data rather than model architecture. Specifically, our activity model learned to preferentially score compounds similar to specific groups in the training data, thus overrepresenting certain MoA classes including membrane-active compounds. Even substantial model architecture and training data enhancements did not overcome this constraint. Our findings demonstrate that the primary bottleneck for discovering mechanistically novel antibiotics is the scarcity of diverse, mechanistically-annotated training data. This work provides both a methodological framework for mechanism-aware screening and critical insights into data requirements for genuinely novel antibiotic discovery.

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

Compatibility-Aware Dynamic Fine-Tuning for Large Language Models

Supervised Fine-Tuning (SFT) is the predominant paradigm for aligning large language models (LLMs), yet it suffers from optimization instability and limited generalization. Recent work attributes this issue to pathological gradient scaling and proposes Dynamic Fine-Tuning (DFT) to correct it at the token level. However, DFT assumes all demonstrations are equally suitable learning targets, an assumption violated by the strong heterogeneity of large-scale instruction data, where demonstration-policy mismatch induces high-variance updates at the sample level. We introduce Compatibility-Aware Dynamic Fine-Tuning (CADFT), a principled extension of DFT that controls sample-level optimization variance. CADFT derives a dynamic, policy-dependent compatibility signal from model likelihoods to modulate supervised updates, suppressing high-variance gradients from incompatible demonstrations. We further propose a delayed, low-frequency compatibility-guided rewriting strategy to transform persistently incompatible demonstrations into learnable targets. We show that CADFT can be interpreted as a variance-controlled estimator that generalizes token-level stabilization in DFT to the sample level. Extensive experiments demonstrate improved stability, generalization, and cold-start reinforcement learning initialization, while remaining fully supervised and independent of explicit reward modeling.

18.
arXiv (CS.CV) 2026-06-11

Frozen Foundation-Model Embeddings Discard Small-Lesion Signal in Chest Radiography: Implications for Pre-Deployment Evaluation

Frozen vision-transformer (ViT) foundation-model embeddings increasingly serve as the substrate for downstream chest-radiography (CXR) pipelines, yet where small-scale, low-contrast signal is retained or lost in the frozen forward pass has not been systematically quantified across architectures, pretraining domains, and objectives. We probed five frozen ViTs (RAD-DINO, DINOv2-B/14, DINOv3 ViT-7B, BiomedCLIP, MedSigLIP) and a frozen DINO-pretrained ResNet-50 architectural control across three large CXR cohorts (NIH-CXR14, MIMIC-CXR, Emory-CXR; aggregate pool n=492,724) and ChestX-Det10 (n=3,543; 1,462 small-lesion bounding boxes across Calcification, Nodule, Mass). Each model was evaluated with a small-scale-perturbation panel and a region-aware bounding-box-stratified probe on real lesions, comparing three pooling modes from the same forward pass: classification token (CLS), patch-mean (mean over all final-layer patch tokens), and bounding-box-restricted patch-local. On the perturbation panel, CLS embeddings sat at the chance floor (area under the ROC curve [AUC] 0.500-0.524); patch-mean was indistinguishable from CLS on iso-blur and reticular-fine cells but rose with CLS on larger directional-blur footprints, while disease AUC on globally decided tasks ranged 0.642-0.913. Patch-local probes recovered AUC ~1.0 from the same forward pass (per-model mean improvement +0.412 to +0.488); the ResNet-50 control reproduced the chance floor. On ChestX-Det10, image-level CLS classification showed within-class small-versus-large stratum gaps up to +0.243 AUC; bounding-box-level patch-local pooling on the same forward pass recovered AUC >= 0.899 on every (model x class) cell. Frozen ViT embeddings silently suppress small-scale signal at the global-aggregation step; the signal is recoverable from patch tokens conditional on a region of interest.

19.
arXiv (CS.AI) 2026-06-18

Skill-MAS: Evolving Meta-Skill for Automatic Multi-Agent Systems

arXiv:2606.18837v1 Announce Type: cross Abstract: Large Language Model (LLM)-based automatic Multi-Agent Systems (MAS) generation has become a crucial frontier for tackling complex tasks. However, existing methods face a dilemma between model capability and experience retention. Inference-time MAS leverages frozen frontier LLMs but repeats identical searches without learning from past experience. Conversely, Training-time MAS internalizes experience via gradient updates but is constrained by the low capability ceiling of smaller models, and is hard to scale to large frontier LLMs. To bridge this gap, we propose Skill-MAS, a novel third path that decouples experience retention from parametric updates by conceptualizing the high-level orchestration capability as an evolvable Meta-Skill. Skill-MAS refines this architectural knowledge through a closed optimization loop: (1) Multi-Trajectory Rollout samples a behavioral distribution for each task under the current Meta-Skill; and (2) Selective Reflection adaptively selects priority tasks and applies hierarchical contrastive analysis to distill systemic experience into generalizable, strategy-level principles. Extensive experiments across four complex benchmarks and four distinct LLMs demonstrate that Skill-MAS not only achieves remarkable performance gains but also maintains a favorable cost-performance trade-off. Further analysis reveals that the evolved Meta-Skills are highly robust and exhibit strong transferability across unseen tasks and different LLMs.

20.
arXiv (CS.AI) 2026-06-15

TabKD: Tabular Knowledge Distillation through Interaction Diversity of Learned Feature Bins

arXiv:2603.15481v2 Announce Type: replace-cross Abstract: Data-free knowledge distillation enables model compression without original training data, critical for privacy-sensitive tabular domains. However, existing methods does not perform well on tabular data because they do not explicitly address feature interactions, the fundamental way tabular models encode predictive knowledge. We identify interaction diversity, systematic coverage of feature combinations, as an essential requirement for effective tabular distillation. To operationalize this insight, we propose TabKD, which learns adaptive feature bins aligned with teacher decision boundaries, then generates synthetic queries that maximize pairwise interaction coverage. Across 4 benchmark datasets and 4 teacher architectures, TabKD achieves highest student-teacher agreement in 14 out of 16 configurations, outperforming 5 state-of-the-art baselines. We further show that interaction coverage strongly correlates with distillation quality, validating our core hypothesis. Our work establishes interaction-focused exploration as a principled framework for tabular model extraction.

21.
arXiv (CS.CL) 2026-06-17

MedicalAgentsBench for Complex Medical Reasoning: Comparing Internalized Reasoning Models versus Externalized Agent-based Frameworks

Complex medical reasoning requires integrating heterogeneous clinical evidence across multiple inference steps. Large language models (LLMs) now approach this through two routes: internalized reasoning and externalized agent scaffolding (frameworks that decompose problems collaboratively amongst multiple LLMs). To determine whether these routes are exclusive or complementary, we introduce MedicalAgentsBench, a filtered benchmark of 862 complex clinical questions drawn from the union of eight medical datasets via difficulty-aware curation and contamination screening. Evaluating three internalized reasoning models (DeepSeek-R1, o1-mini, and o3-mini), seven base models, and nine externalized agent-based methods, we find that internalized and externalized approaches each independently improve performance, and that their benefits compound: the highest accuracy is achieved by layering agent workflows onto an internalized reasoning model (i.e., o3-mini + MDAgents with 35.1%). Pareto analysis shows this combination dominates the cost-performance frontier; moreover, lightweight optimization on inexpensive models offers an entry point for resource-constrained settings. Our benchmark is at https://github.com/gersteinlab/MedicalAgentsBench.

22.
arXiv (CS.LG) 2026-06-17

Performance-Driven Environment Abstraction with Multi-Timescale Learning

arXiv:2606.17377v1 Announce Type: new Abstract: We study performance-driven environment abstraction for decision-making in large Markov decision processes. Rather than preserving geometric or topological structure, we seek abstractions that directly optimize decision quality. We model abstraction as a controlled approximation obtained by aggregating the state space and enforcing a shared action distribution within each aggregated state. For a fixed partition, we establish a performance guarantee that separates value-function approximation error from the loss introduced by action sharing. Guided by this analysis, we develop a multi-timescale reinforcement learning framework that jointly adapts the policy and a tree-structured environment abstraction. The resulting algorithm refines and coarsens regions of the state space based on Q-value discrepancies, balancing performance against abstraction size and complexity. Empirical results demonstrate substantial state compression, improved sample efficiency, and faster replanning compared to actor-critic baselines.

23.
arXiv (CS.CV) 2026-06-16

Assessing Reliability of Symbol Detection in Concept Bottleneck Models

Concept Bottleneck Models (CBMs) are a relevant tool for explainable Artificial Intelligence because they make their predictions through human-interpretable symbols. However, high task accuracy does not guarantee that these symbols are detected faithfully: jointly trained CBMs may encode task-specific shortcuts in the bottleneck, making their explanations unreliable. In this paper, we study concept-detection reliability by swapping independently trained concept detectors and classification heads that share the same symbolic vocabulary. We use the resulting performance degradation, concept-level metrics, and symbol-wise uncertainty estimates to identify concepts that are especially prone to spurious firing. Finally, we propose a reliability-aware training strategy in which a shared concept detector is optimized with multiple classification heads and penalized for relying on globally or instance-wise unreliable symbols. On CUB-200-2011 with full concept supervision, detectors and heads are almost freely interchangeable (swap drop below one accuracy point, relative retention above $99\%$, and no concept detected below chance), whereas on a controlled synthetic task we show that, as the concept-supervision weight is reduced, models keep near-perfect task accuracy while swapped accuracy and agreement with the ground-truth concepts collapse to chance. Our reliability-aware training substantially mitigates this leakage, roughly doubling swap accuracy in the leaky regime.

24.
arXiv (CS.LG) 2026-06-17

Toward Controllable Catalyst Inverse Design via Large-Scale Autoregressive Pretraining

arXiv:2606.17445v1 Announce Type: new Abstract: Inverse design of heterogeneous catalysts remains challenging because catalyst surfaces exhibit substantial structural complexity with coupled surface-adsorbate interactions across a vast chemical space that is difficult to explore efficiently through conventional screening alone. Although machine learning-based high-throughput screening has accelerated catalyst discovery, its efficiency inevitably declines as the search space grows, motivating the development of generative models that can directly construct catalysts with target properties. Here, we present a conditional catalyst generative model based on the Generative Pretrained Transformer architecture with a numerical embedding layer that enables the generation of catalyst structures conditioned on both categorical and continuous properties within a single autoregressive framework. The model was pretrained on 133 million catalyst structures and subsequently fine-tuned on approximately 460,000 optimized structures with associated categorical properties and binding energies for conditional generation. The resulting model achieved 98% structural validity, 95% optimization validity, and high categorical condition fidelity, with a 93 % joint match rate for adsorbate type and composition. For binding energy conditioning, the match rate of approximately 20% represents a four-fold improvement over the baseline training distribution, and the generated distributions shift systematically toward the target values, enabling a 1.5 to 4-fold improvement in screening efficiency for reaction-targeted catalyst discovery without additional fine-tuning. These results show that large-scale autoregressive pre-training, combined with explicit property conditioning, provides a practical route toward controllable catalyst generation and accelerated catalysts discovery.

25.
arXiv (CS.AI) 2026-06-15

Efficient Temporal Modeling for Mobile Sleep Staging via Lightweight Random Attention

arXiv:2606.13694v1 Announce Type: cross Abstract: Mobile sleep staging serves as a foundational infrastructure for in-home sleep monitoring and closed-loop modulation. But existing sequential models such as RNNs and Transformers are computationally expensive for mobile deployment. In this paper, we propose Random Attention (RA), a lightweight temporal modeling module based on fixed random projections, which replaces learnable sequence modeling with similarity-based aggregation. RA introduces little additional parameters beyond the epoch encoder while enabling effective temporal smoothing. We further provide a theoretical interpretation via the Random Attention Prior Kernel (RAPK), which decomposes RA into a global smoothing term and a feature similarity term, offering an interpretable view of temporal sleep structure. Experiments on Sleep-EDF-20 and Sleep-EDF-78 show that RA consistently improves epoch-wise baselines by 1-3\% in accuracy and F1 score, while achieving competitive performance compared with LSTM, GRU, and Transformer models. RA also demonstrates strong generalization across different backbone encoders and improved robustness over conventional temporal smoothing methods. These results indicate that efficient sleep staging can be achieved through lightweight similarity-based temporal aggregation, making RA suitable for real-time wearable applications.