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01.
arXiv (CS.AI) 2026-06-12

Agents-K1: Towards Agent-native Knowledge Orchestration

arXiv:2606.13669v1 Announce Type: new Abstract: Current LLM-based research agents have advanced through agent orchestration, yet largely overlook scientific knowledge orchestration. Existing works often reduce papers to abstracts, surface mentions, and flat \texttt{cites} edges, omitting key entities, claims, evidence, mechanisms, and method lineages essential for scientific reasoning. To this end, we introduce Agents-K1, an end-to-end knowledge orchestration pipeline that converts raw documents into agent-native scientific knowledge graphs. Agents-K1 integrates three components under a unifying theoretical foundation: a multimodal parser whose five-module schema captures entities, multimodal evidence, citations, and typed inter-entity relations across the full paper rather than abstracts alone; a 4B information-extraction backbone trained with GRPO under a rule-based reward; and a graphanything CLI, a tri-source agent interface that unifies web search, multimodal graph retrieval, and cross-document traversal. On top of this, we process 2.46 million scientific papers across six subjects to produce Scholar-KG, of which we release a one-million-paper subset, and the full Scholar-KG is accessible via the SCP link below. The same pipeline can be extended to general-domain corpora and to schema-conformant data synthesis. Extensive experiments demonstrate that Agents-K1 achieves superior performance in scientific information extraction, knowledge graph construction, and multi-hop scientific reasoning.

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

Closing the Social-Semantic Gap: SPSD for Edge-Based Prompt Compression in Cloud LLM Inference

arXiv:2606.19364v1 Announce Type: new Abstract: The prefill stage of Large Language Model (LLM) inference is a growing contributor to cloud-scale energy cost. Many consumer-support and conversational prompts contain social scaffolding: politeness markers, apologetic preamble, repetition, and rapport-building language that is important for human communication but carries low marginal information for machine reasoning. We call this discrepancy the Social-Semantic Gap. We present SPSD (Sentiment Preserving Semantic Distillation), an edge-based pipeline that compresses user prompts using a 4-bit quantised Small Language Model before transmission to a cloud-deployed LLM. Evaluation on a 248-prompt corpus using Gemma-2-2B-Instruct (Q4_K_M) as the SLM and Llama-3.1-8B-Instruct as the cloud evaluation model yields a mean input token saving of 99.9 tokens per distilled call, with all 146 distilled calls yielding positive savings. Response quality, assessed by blind LLM-as-judge scoring across 121 pairs, is non-inferior to the raw path within a pre-specified 1-point margin on a 15-point rubric; the judge awarded 43 percent ties, 28 percent distilled wins, and 29 percent raw wins. Cosine similarity is mixed: mean 0.682, median 0.712, with 54.1 percent of pairs above the 0.70 reference threshold. Safety-critical domains are conservatively routed to passthrough via rule-based gates. Per-call net energy saving is estimated at 70-270 uWh under stated assumptions. SPSD shows that on-device prompt distillation can reduce cloud LLM input-token cost while preserving response quality within a practical non-inferiority margin.

03.
arXiv (CS.AI) 2026-06-16

CrossMaps: Confidence-Aware Open-Vocabulary Semantic Mapping for Rover Navigation

arXiv:2606.16935v1 Announce Type: cross Abstract: Rovers rely on perception to maintain spatial maps that encode both objects and sensor quality (e.g., range reliability, lighting artifacts, data density), guiding data fusion, embedding updates, and navigation under partial observability. To study these coupled perception-navigation processes, we present CrossMaps, a real-time confidence-aware open-vocabulary semantic mapping pipeline that constructs language-queryable maps from RGB-D data. Building on VLMaps-style approaches, CrossMaps integrates multi-scale CLIP embeddings with confidence-aware fusion and a dual-memory architecture consisting of Short-Term Memory (STM) and Long-Term Memory (LTM). The STM aggregates noisy visual observations using geometric, semantic, and temporal confidence cues, while confident and coherent cells are promoted to the LTM as persistent semantic landmarks. Designed for deployment with a Jetson Orin-powered UGV alongside SLAM, CrossMaps runs in real time and produces semantic heatmaps that can be queried with natural language to guide rover navigation.

04.
arXiv (CS.CL) 2026-06-19

PASQA: Pitch-Accent-Focused Speech Quality Assessment Model Trained on Synthetic Speech with Accent Errors

Existing mean opinion score (MOS) prediction models typically predict utterance-level naturalness MOS and can be insensitive to localized pitch-accent errors. We propose Pitch-Accent-focused Speech Quality Assessment (PASQA), which explicitly targets pitch-accent correctness. To train our model, we construct a controlled Japanese accent-error dataset by changing accent patterns using an accent-controllable text-to-speech system, and compute a pseudo accent-quality score from the accent-error rate. PASQA builds on self-supervised representations and employs mora-conditioned fusion, ranking loss, an auxiliary accent-error localization task, and speaker-invariant training. Experiments show that conventional models fail to preserve the ordering by accent-error severity, whereas PASQA achieves high ordering accuracy on both seen and unseen speakers. Further, PASQA shows stronger agreement with human accent-correctness judgments. The code is available at https://github.com/lycorp-jp/PASQA.

05.
arXiv (CS.AI) 2026-06-12

Bag of Dims: Training-Free Mechanistic Interpretability via Dimension-Level Sign Patterns

arXiv:2606.12629v1 Announce Type: cross Abstract: We show that the standard basis of transformer hidden states already provides a training-free, architecture-general feature basis. Individual dimensions encode semantic content via their signs and confidence via their magnitudes, functioning as independent binary registers. We validate this Bag of Dims framework across three model families (Qwen 3.5-4B, Gemma 3-4B, Mistral 7B) through four progressive experiments. Sign patterns alone carry predictive content: replacing all magnitudes with unity achieves 72-93% top-5 next-token accuracy through the LM head, and pure Hamming scoring without any decoder reaches 80-90% top-4096. These sign patterns organize into semantic features: using a single-token type cache (one forward pass per vocabulary token, no context), we discover 175 categories via per-dimension sign consistency (mean AUC 0.80) from 50 anchors with zero training. A trained probe adds only +0.018 AUC and converges to axis-aligned weights, confirming negligible cross-dimension structure. This structure extends to attention: all 175 categories remain discoverable in K and V projections. On the write side, static FFN weight inspection links 20% of features to individual writer neurons (>0.70 agreement; random controls: 0%), with top-200 neuron coalitions achieving >0.70 agreement on 99.9% of prototypes via majority vote. Fully unsupervised discovery (random seeds, no labels) scales to 1500 features at 100% yield and 99% sparsity across all three models, with pairwise MI of 0.0014 bits confirming low inter-dimension coupling. These results establish that the standard basis already suffices for feature reading throughout the transformer compute pathway, requiring no training, no optimization, and no GPU-days beyond a single forward pass per vocabulary token.

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

Structure-Oriented Randomized Neural Networks for Poisson-Nernst-Planck and Poisson-Nernst-Planck-Navier-Stokes Systems

arXiv:2606.19912v1 Announce Type: cross Abstract: We develop a structure-oriented randomized neural network framework, termed SO-RaNN, for the Poisson-Nernst-Planck (PNP) system and the Poisson-Nernst-Planck-Navier-Stokes (PNP-NS) system. The decoupled linearized subproblems are solved iteratively by randomized neural networks in a space-time framework. For the concentration variables, a pointwise cut-off is used to enforce positivity at the value level, and discrete mass-scaling factors are computed at selected correction instants and interpolated in time, so as to ensure exact mass matching at those instants and to promote approximate mass preservation between them. To introduce an auxiliary discrete dissipation mechanism, we further employ an SAV-type post-processing correction, which yields monotonicity of the SAV auxiliary variable under the ideal SAV update. For the PNP-NS system, a structure-preserving randomized neural network (SP-RaNN) is used for the velocity field, so that the velocity approximation satisfies the incompressibility constraint pointwise by construction. On the theoretical side, we derive residual-based estimates for the raw, uncorrected RaNN solvers of the linearized subproblems, formulate a conditional local-in-time convergence result for the raw outer Picard iteration of the PNP system, and analyze the value-level positivity correction together with the mass-correction and SAV post-processing steps. For the PNP-NS system, we establish an approximation result for the SP-RaNN space and provide a conditional error statement for the corresponding linearized Oseen-type problem. Numerical experiments demonstrate approximation accuracy in the source-driven manufactured tests and illustrate the intended value-level positivity correction, selected-time mass matching, computed free-energy curves based on the final gauge-fixed potential, and divergence-free approximation in benchmark tests.

07.
arXiv (quant-ph) 2026-06-19

Stalls and Spequlation: Pipelined Execution for Fault Tolerant Quantum Computation

arXiv:2606.19593v1 Announce Type: new Abstract: Fault-tolerant quantum computation requires the coordinated action of three distinct systems: classical control logic, quantum hardware, and classical error decoders. Current scheduling models treat logical operations as atomic, hiding the fact that these subsystems operate sequentially and spend significant time idle. We present a pipelined execution framework that decomposes each logical operation into its component stages i.e. Control, Execute, and Decode. Building on this, we discuss some speculation strategies that allow successor operations to begin processing before their predecessors have completed decoding. We evaluate our framework on several common benchmarks and show that pipelining with speculation reduces total pipeline steps by 20-40% compared to a no-speculation baseline. The most aggressive strategy consistently outperforms conservative alternatives, even though partial rollback is needed at times, because the per-rollback penalty is small relative to the parallelism gained. We further show that speculation facilitates load balancing by distributing work more evenly across the heterogeneous subsystems of a fault-tolerant quantum computer, converting idle time into useful computation while also saving on execution time.

08.
arXiv (CS.CL) 2026-06-19

Where Does Social Reasoning Come From? Capability Provenance in Language Models

We use training-data attribution as an interpretable tool for capability discovery, mapping which regions of the pretraining corpus support social-reasoning versus STEM-reasoning in OLMo3-7B. Training-data attribution measures how strongly each training document influences a model's predictions on a benchmark, but document-level scores are too noisy to identify which corpus regions support which capabilities, and prior work has emphasized factual knowledge rather than reasoning. We compute gradient-based attribution (TrackStar via Bergson) over a working set drawn from the de-duplicated Dolma3 mix, aggregate influence across WebOrganizer's 24-format x 24-topic taxonomy (576 bins), and contrast benchmark pairs in a 2x2 design that varies domain (social vs. STEM) and capability type (reasoning vs. knowledge): SocialIQA and MMLU Social Sciences against ARC-Challenge and MMLU STEM. Social and STEM reasoning draw on qualitatively distinct corpus regions, and the contrast is sharper at the reasoning level than at the knowledge level. Targeted machine unlearning provides partial causal validation: forgetting high-attribution topic bins (e.g., Literature for SocialIQA) degrades the aligned benchmark more than within-bin random baselines, and we open-source all code, sampling manifests, the bin-level influence matrix, and unlearning checkpoints.

09.
arXiv (CS.LG) 2026-06-16

Remember, Don't Re-read: Stateful ReAct Agents for Token-Efficient Autonomous Experimentation

arXiv:2606.14945v1 Announce Type: new Abstract: The autoresearch pattern enables autonomous experimentation by having a large language model (LLM) iteratively modify code to optimize a target metric. Its stateless design, however, reconstructs experimental context from scratch at every iteration, incurring $O(n)$ token cost per iteration and $O(n^{2})$ total. This work reformulates the pattern as a stateful ReAct agent using LangGraph, where typed persistent state carries experimental history across iterations via a tool-calling interface. Two benchmarks are evaluated: hyperparameter tuning (15 iterations, small per-iteration observations) and code performance optimization (40 iterations, large per-iteration observations containing full source code and benchmark results). On hyperparameter tuning, the stateful agent consumes 90\% fewer tokens (2{,}492 vs.\ 24{,}465). On code optimization, the stateful agent consumes 52\% fewer tokens (627K vs.\ 1{,}275K) while achieving comparable optimization quality on both tasks. The token reduction is structural: the stateless agent re-reads the full history at $O(n)$ cost per iteration, while the stateful agent operates within a fixed-size conversation window at $O(1)$ cost. This paper describes the architecture in sufficient detail for practitioners to implement a stateful autoresearch agent for their own workflows.

10.
arXiv (CS.LG) 2026-06-11

Bergson: An Open Source Library for Data Attribution

arXiv:2606.11660v1 Announce Type: new Abstract: Data attribution is a promising field in interpretability that aims to explain model behavior through the influence of its training data, with applications including debugging undesirable model behavior and training dataset curation. However, significant engineering effort is required to perform it at scale, and many cutting edge techniques lack open-source tooling and support. Bergson is an open source library that aims to enable faster progress in the field by providing a host of techniques that scale to very large language models and pre-training datasets. The library natively supports on-disk gradient stores and multi-node distributed training, and provides quality of life tools for researchers. Finally, we introduce the first open-source implementations of three leading data attribution methods: MAGIC, SOURCE, and TrackStar. The library is available at https://github.com/EleutherAI/bergson .

11.
PLOS Computational Biology 2026-05-29

Structural and dynamic basis of NOD2 tandem CARD association and NOD1/2–RIP2 signaling complexes

by Jitendra Maharana, Aritra Bej, Debasish Biswal, Debashis Panda, Arjun Sharma NOD1 and NOD2, founding members of the NOD-like receptor (NLR) family, play a crucial role in host defense against bacterial infections. Recognition of peptidoglycan-derived ligands triggers ATP-dependent oligomerization of the NACHT domain, exposing the CARD domains that recruit the adaptor protein RIP2 via CARD–CARD interactions to activate the NF-κB signaling cascade. Although NOD1/2-RIP2 interactions and RIP2CARD filament assembly are established, the precise interfaces that stabilize hetero–CARD filaments remain poorly defined. Here, we integrate in silico structural modeling with molecular dynamics (MD) simulations to elucidate structurally compatible arrangements of NOD1–RIP2 and NOD2–RIP2 hetero–CARD filaments. Our results reveal that NOD1CARD subunits form a structurally compatible homomeric scaffold via canonical (type-I–III) interfaces, accommodating multiple tiers of RIP2CARD rings at both filament termini. Meanwhile, the NOD2 tandem CARDs adopt multiple discrete conformations, reflecting a more intricate structural mechanism. In stable filament conformations, tandem CARDs converge at the type-II interface, with RIP2CARD rings stacking onto CARDa (top-down) and CARDb (bottom-up) interfaces, highlighting the structural role of NOD2CARDb in RIP2-mediated CARD–CARD interaction. In silico mutagenesis, involving charge-reversal and alanine scanning of key interfacial residues, disrupts NOD1–RIP2 and NOD2–RIP2 interactions at both top-down and bottom-up interfaces, leading to rapid interface destabilization within 0.1–0.4 μs of simulation. Together, these results reveal conserved and receptor-specific mechanisms governing NOD1/2–RIP2 CARD–CARD interactions and provide deeper structural and dynamic insights into the complex structural mechanisms for NLR-mediated inflammatory signaling.

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

Design and Scheduling of an AI-based Queueing System

arXiv:2406.06855v3 Announce Type: replace-cross Abstract: To leverage prediction models to make optimal scheduling decisions in service systems, we must understand how predictive errors impact congestion due to externalities on the delay of other jobs. Motivated by applications where prediction models interact with human servers (e.g., content moderation), we consider a large queueing system comprising of many single server queues where the class of a job is estimated using a prediction model. By characterizing the impact of mispredictions on congestion cost in heavy traffic, we design an index-based policy that incorporates the predicted class information in a near-optimal manner. Our theoretical results guide the design of predictive models by providing a simple model selection procedure with downstream queueing performance as a central concern, and offer novel insights on how to design queueing systems with AI-based triage. We illustrate our framework on a content moderation task based on real online comments, where we construct toxicity classifiers by finetuning large language models.

13.
arXiv (CS.AI) 2026-06-16

QoS-Aware Token Scheduling and Private Data Valuation for Multi-Modal Agentic Networks

arXiv:2606.15573v1 Announce Type: new Abstract: In agentic systems, human-generated data records anchor the value of AI services. Yet cloud compute pipelines centralize processing on remote servers. Data centralization reduces personal data sovereignty and may potentially degrade the quality of service (QoS). Meanwhile, user contributions are diverse in quantity and quality: decentralized records can be biased, noisy, and heterogeneously distributed. To address the data challenge, we study fair token allocation and private data valuation for decentralized and resource-constrained agentic systems. Our approach embeds multi-modal representations in a shared semantic space and releases differentially private (DP) prototypes to preserve utility while reducing semantic leakage. With the DP guarantee, we design a fair token allocation scheme that rewards effective contributions and remains robust to data heterogeneity and AI resource scarcity. Extensive simulations demonstrate improved contribution-based fairness and QoS compared to standard benchmarks. The improved resistance to image reconstruction attacks indicates enhanced privacy for multi-modal personal data.

14.
arXiv (CS.AI) 2026-06-19

VERITAS: Verifier-Guided Proof Search for Zero-Shot Formal Theorem Proving

arXiv:2606.19399v1 Announce Type: cross Abstract: LLM-based formal provers often collapse rich verifier signals (syntax errors, type mismatches, partial goal progress) into a binary pass/fail bit. We present VERITAS, a zero-shot framework that routes every verifier signal back into proof search through a two-phase protocol: Best-of-N sampling first, then a critic-guided MCTS pass that ingests Phase 1 failures as explicit negative examples. The protocol preserves every theorem solved by its own Phase 1 sweep, so Phase 2's additional solves are attributable to feedback-driven exploration. VERITAS reaches 40.6% on miniF2F (vs. an independently run Best-of-5 at 36.9%, Portfolio 26.2%) and 7.3% on VERITAS-CombiBench, a 55-theorem combinatorics benchmark we release on which Best-of-5 (1.8%) falls below Portfolio (3.6%), exposing that unguided sampling hurts when correct lemma names must be recovered iteratively from verifier feedback. Artifacts are available on GitHub.

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

Controllable Quantum Memory Capacity in Quantum Reservoir Networks with Tunable partial-SWAPs

arXiv:2605.12713v3 Announce Type: replace-cross Abstract: In the field of quantum reservoir computing (QRC), many different computational models and architectures have been proposed. From these models, we identify feedback-based models – which use a feedback mechanism to re-embed classical measurements from the QRC – and recurrent models – which use a multi-register approach with memory and readout qubits – as the two major competing architectures that have been discussed and validated on hardware. In this paper, we advance upon the recurrent architectures, which employ a two register approach to endow the QRC with a fading memory. While these approaches have been validated on hardware and have demonstrated great real-world performance on noisy-intermediate-scale-quantum (NISQ) quantum processing units (QPUs), the exact mechanism through which the memory capacity arises is not completely understood or fully controllable. With this, we augment the recurrent approaches and present a hardware-realizable mechanism, which we call a tunable partial-SWAP, that allows for the direct control of the rate of memory dissipation from a QRN implemented on a gate-based QPU. The theory behind this mechanism is discussed in terms of a controlled amplitude-damping channel and validation experiments using a randomized short-term memory capacity (STMC) recall benchmark and the NARMA-5 dataset are conducted using simulation and IBM QPUs, respectively.

16.
arXiv (CS.CV) 2026-06-17

Colab NAS: Obtaining lightweight task-specific convolutional neural networks following Occam's razor

The current trend of applying transfer learning from convolutional neural networks (CNNs) trained on large datasets can be an overkill when the target application is a custom and delimited problem, with enough data to train a network from scratch. On the other hand, the training of custom and lighter CNNs requires expertise, in the from-scratch case, and or high-end resources, as in the case of hardware-aware neural architecture search (HW NAS), limiting access to the technology by non-habitual NN developers. For this reason, we present ColabNAS, an affordable HW NAS technique for producing lightweight task-specific CNNs. Its novel derivative-free search strategy, inspired by Occam's razor, allows to obtain state-of-the-art results on the Visual Wake Word dataset, a standard TinyML benchmark, in just 3.1 GPU hours using free online GPU services such as Google Colaboratory and Kaggle Kernel.

17.
bioRxiv (Bioinfo) 2026-06-19

Identification of Altered Potassium Channels for Drug Repurposing in Long COVID Patients

Long COVID (LC) is a complex condition characterized by persistent, chronic multisystem manifestations, with a significant proportion of patients exhibiting neurological symptoms. Human ion channels (HICs), particularly potassium channels, are abundantly expressed in the nervous system and linked to key metabolic processes, making them potential candidates for understanding LC pathophysiology and drug repurposing. Meta-analysis of RNA-Seq datasets from COVID-19 recovered and LC patients was performed to identify altered HICs in LC. Differential gene expression analysis, functional enrichment analysis, and weighted gene co-expression network analysis (WGCNA) were performed to uncover key genes, pathways, and co-expression modules consisting of HICs, lipid metabolism-, and immune signaling-related genes. Drug-gene interaction analysis was performed to identify approved drugs targeting potential HICs. A total of 715 dysregulated genes, including eighteen HICs were identified, among which seven were potassium channels. Three significant modules containing HICs, lipid metabolism-, and immune signaling-related genes were identified and found to be associated with antigen processing and presentation, complement and coagulation cascades, and cytokine-related pathways. Approved drugs targeting KCNA6, KCNJ10, KCNN3, and KCNH4 were identified. With further experimental validation, these dysregulated potassium channels, supported by their co-expression networks and pathway associations, may act as potential candidates for drug repurposing in LC patients.

18.
arXiv (CS.AI) 2026-06-16

When in Doubt, Plan It Out: Committed Small Language Model Deliberation for Reactive Reinforcement Learning

arXiv:2606.16995v1 Announce Type: new Abstract: Reinforcement Learning (RL) policies often degrade in unfamiliar environments because they lack explicit deliberation. We propose Plan, Align, Commit, Think (PACT), a hybrid architecture that combines a fast, reactive RL policy with a slow, deliberative Small Language Model (SLM) planner. PACT invokes the SLM asynchronously to generate and validate candidate action plans. Once a plan is verified through simulation as safe, feasible, and complete, it is executed directly, bypassing the RL policy without retraining or modifying it. Evaluated on three FrozenLake configurations of increasing difficulty, PACT outperforms all baselines while relying on a 2B-parameter SLM backbone, suggesting that deliberative planning and reactive execution are more powerful in concert than either is alone in these settings.

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

CoMNeT: A MedNeXt-CorrDiff Framework for Volumetric Brain Tumor Segmentation

Accurate brain tumor segmentation from multiparametric magnetic resonance imaging (MRI) is critical for treatment planning, response assessment, and quantitative neuro-oncology research. However, automated segmentation remains a difficult task in computer vision because of variation in tumor appearance and MRI protocols across patient scans. Moreover, clinically important regions such as enhancing tumor (ET) and tumor core (TC) are often small relative to the full brain volume, furthering increasing the difficulty of achieving high voxel-level precision. In this paper, we show that combining a modern 3D convolutional segmentation model with corrective diffusion-based refinement and ensembling improves volumetric glioma segmentation on the UTSW-Glioma dataset. We propose CoMNeT, a MedNeXt-CorrDiff framework that uses four MRI modalities as input and predicts ET, TC, and whole tumor (WT) regions for automated brain tumor segmentation. MedNeXt is used as the primary segmentation model with Global Response Normalization for feature learning, while CorrDiff is trained as a postprocessing residual refinement method to correct errors in the probability maps before final thresholding. Using five-fold cross-validation, CoMNeT achieved the highest Dice score for most tumor regions, with ET, TC, WT, and average Dice scores of 0.7543 +/- 0.0261, 0.6806 +/- 0.0166, 0.9049 +/- 0.0128, and 0.7798 +/- 0.0184, respectively. CoMNeT outperformed two selected baseline models: SegResNet (0.7555 +/- 0.0190 average Dice) and standalone MedNeXt (0.7697 +/- 0.0154 average Dice). Our findings support the use of corrective diffusion and fold-level probability ensembling as practical additions to existing state-of-the-art 3D convolutional models for automated glioma segmentation.

20.
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.

21.
arXiv (CS.CV) 2026-06-12

Measurement-Calibrated Multi-Camera Fusion for Vision-Based Indoor Localization

Indoor vision-based localization systems are affected by detection noise, occlusions, and limited camera coverage, leading to uncertainty at multiple stages of the pipeline. While multi-camera data fusion is widely used to mitigate these issues, it is typically treated as a black-box component and evaluated solely end-to-end, obscuring its mechanistic contributions. To address this gap, this work investigates whether explicitly characterizing single-camera localization errors can be leveraged to calibrate and optimize multi-camera data fusion. We introduce a measurement-calibrated fusion approach that integrates component-wise error quantification, specifically isolating homography calibration, human detection, and motion tracking. A component-wise evaluation is conducted to quantify error contributions from homography calibration, human detection, and motion tracking. Experimental results show that data fusion improves localization accuracy compared to single-camera baselines. While measurement-calibrated fusion provides only limited improvement in absolute accuracy over standard fusion, it substantially reduces trajectory variance and improves motion smoothness, which are critical for applications requiring stable and continuous motion estimates. These results highlight the value of explicit error characterization when designing data fusion strategies for vision-based indoor positioning systems.

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

MA-SBI: Misspecification-Aware Simulation-Based Inference via Side-Channel Guidance

arXiv:2606.16923v1 Announce Type: new Abstract: Simulation-based inference (SBI) of latent parameters is often hindered by simulator misspecification, the mismatch between simulated and real-world observations caused by inherent modeling simplifications. RoPE, the recent state-of-the-art for robust SBI, addresses this through optimal transport between learned representations of real and simulated observations, but requires ground-truth parameter calibration pairs that are typically unavailable in the very settings where SBI is needed. What practitioners do have is unstructured side-information such as regime labels, instruction text, and policy bulletins. We propose Misspecification-Aware Simulation-Based Inference (MA-SBI), a calibration-free framework that turns this side-channel into a posterior correction. A learned corrector maps side-channel text to an observation-space shift applied before any pre-trained amortized posterior, requiring no retraining and no parameter ground-truth. Our main theorem bounds achievable bias reduction by the mutual information between misspecification and side-channel, with a non-vacuous constant that extends to all sub-Gaussian noise via Donsker-Varadhan. On hide-the-calibration benchmarks, MA-SBI with text alone matches the oracle posterior across 10 seeds and two backbones (TOST equivalence), while RoPE given more data does not. The two approaches are complementary: where misspecification is structural and recoverable from parameter pairs, RoPE dominates, as the theory predicts. A stochastic variant improves posterior-predictive log-likelihood on real COVID and OxCGRT epidemiological data, and correctly leaves the posterior unchanged on a well-specified cognitive-science corpus.

23.
arXiv (CS.LG) 2026-06-17

QueryMarket: Cost-Aware Online Active Learning in Data Markets

arXiv:2606.17805v1 Announce Type: new Abstract: Data acquisition is a major bottleneck for learning in real-time streams: analysts must decide on the fly which labels to purchase while respecting a rolling budget. However, existing online active learning rarely unifies pricing, information gain, and rolling budget constraints under concept drift. We introduce QueryMarket, a market-inspired framework that queries each incoming data point based on its estimated utility to the model and its price. Within this framework, we propose OVBAL (online variance-based active learning), which integrates data pricing with information-driven selection by estimating each sample's marginal utility via a D-optimality criterion with exponential forgetting and executing cost-aware purchases under rolling budget constraints. OVBAL yields a simple, fully online decision rule that adapts to nonstationary streams and heterogeneous label costs. Experiments on synthetic data and a real-world solar power generation forecasting task show that OVBAL is particularly effective under seller-centric pricing and yields a more favorable long-run error-cost trade-off in the real-world task under both pricing schemes.

24.
arXiv (CS.AI) 2026-06-11

The Algorithm Is Not the Behavior: Learned Priors Override Look-Ahead in a Chess-Playing Neural Network

arXiv:2508.21380v3 Announce Type: replace-cross Abstract: Recent mechanistic work has uncovered learned algorithms within neural networks, from modular arithmetic to search and planning in game-playing agents. But does algorithmic structure guarantee algorithmic behavior? We investigate this in Leela Chess Zero, the strongest neural chess engine, where prior work identified learned look-ahead. By extending the logit lens to its move-selecting policy network, we discover that correct puzzle solutions-including immediate checkmates-often appear in intermediate layers but are systematically overridden in the final output, a phenomenon we term "forgotten puzzles". Replicating prior analyses on these positions, we find that look-ahead operates normally-future moves of the correct continuation are represented, causally important, and linearly decodable-ruling out a failure of the algorithm itself. Instead, late layers increasingly shift toward prioritizing safe play over aggression. To test whether this shift drives the override, we steer the model against these preferences and recover 61.7% of forgotten puzzles, providing causal evidence that safety priors override algorithmically computed solutions. These findings demonstrate that algorithmic structure does not guarantee algorithmic behavior: a model can internally solve a problem and still output the wrong answer.

25.
arXiv (CS.AI) 2026-06-16

Shachi: A Modular, Controllable Framework for LLM-Based Agent-Based Modeling of Emergent Collective Behavior

arXiv:2509.21862v3 Announce Type: replace Abstract: How collective behaviors emerge from the interactions of individual LLM-driven agents is a central question in artificial life, yet controlled study of these emergent dynamics has been hindered by the lack of a principled simulation framework for systematic experimentation. To address this, we introduce Shachi, a principled methodology and modular framework that decomposes an agent's cognition into core components: Configuration for intrinsic identity, Memory for contextual continuity, and Tools for extended capabilities, all orchestrated by an LLM reasoning engine. This decomposition treats each cognitive component as an independently controllable variable, enabling perturbation studies that trace how micro-level cognitive traits propagate into population-level dynamics. We investigate behavioral patterns across a 10-task benchmark spanning three levels of collective complexity. Shachi enables memory transfer across environment transitions, producing history-dependent behavioral shifts, and allows agents to simultaneously inhabit multiple environments, revealing cross-environment interference invisible in single-environment studies. Furthermore, in a real-world U.S. tariff shock case study, locally interacting agents with individually controlled cognitive components produce macro-level market dynamics directionally consistent with observed real-world outcomes. Our work provides a rigorous, open-source simulation framework for LLM-based ABM, aimed at fostering cumulative scientific inquiry into the emergent collective behaviors of interacting artificial agents.