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01.
arXiv (CS.AI) 2026-06-11

Carbon-Aware Governance Gates: An Architecture for Sustainable GenAI Development

arXiv:2602.19718v2 Announce Type: replace-cross Abstract: The rapid adoption of Generative AI (GenAI) in the software development life cycle (SDLC) increases computational demand, which can raise the carbon footprint of development activities. At the same time, organizations are increasingly embedding governance mechanisms into GenAI-assisted development to support trust, transparency, and accountability. However, these governance mechanisms introduce additional computational workloads, including repeated inference, regeneration cycles, and expanded validation pipelines, increasing energy use and the carbon footprint of GenAI-assisted development. This paper proposes Carbon-Aware Governance Gates (CAGG), an architectural extension that embeds carbon budgets, energy provenance, and sustainability-aware validation orchestration into human-AI governance layers. CAGG comprises three components: (i) an Energy and Carbon Provenance Ledger, (ii) a Carbon Budget Manager, and (iii) a Green Validation Orchestrator, operationalized through governance policies and reusable design patterns.

02.
arXiv (CS.LG) 2026-06-11

Reverse Flow Matching: A Unified Framework for Online Reinforcement Learning with Diffusion and Flow Policies

arXiv:2601.08136v2 Announce Type: replace Abstract: Diffusion and flow policies are gaining prominence in online reinforcement learning (RL) due to their expressive power, yet training them efficiently remains a critical challenge. A fundamental difficulty that distinguishes online RL from standard generative modeling is the lack of direct samples from the target Boltzmann distribution defined by the Q-function. To address this, two seemingly distinct families of methods have been proposed for diffusion policies: a noise-expectation family, which uses a weighted average of noise as the training target, and a gradient-expectation family, which employs a weighted average of Q-function gradients. However, it remains unclear how these objectives are formally related, or whether they can be synthesized into a more general formulation. In this paper, we propose a unified framework, reverse flow matching (RFM), which rigorously addresses the problem of training diffusion and flow models without direct target samples. By adopting a reverse inferential perspective, we formulate the training target as a posterior mean estimation problem given an intermediate noisy sample. Crucially, we introduce Langevin Stein operators to construct zero-mean control variates, deriving a general class of estimators that share the same expectation. We show that existing noise-expectation and gradient-expectation methods are simply two specific instances within this broader class. This unified view yields two key advancements: it extends the capability of targeting Boltzmann distributions from diffusion to flow policies, and it enables the principled combination of Q-value and Q-gradient information to form an effective estimator, thereby improving training efficiency and stability. We instantiate RFM to train a flow policy in online RL and demonstrate improved performance on continuous-control benchmarks compared to diffusion policy baselines.

03.
arXiv (CS.AI) 2026-06-17

Memory as a Wasting Asset: Pricing Flash Endurance for Embodied Agents, and the Limits of Doing So

arXiv:2606.18144v1 Announce Type: new Abstract: A robot's flash endurance is a non-renewable stock: every persisted write spends one of a few thousand program/erase cycles and never refills, yet no fielded robot memory system prices which memories are worth an erase cycle. We treat embodied memory as depreciating capital and price that stock with a single endurance shadow price $\eta$, which makes cost-minimizing placement across a RAM / on-board NVM / cloud hierarchy a threshold in a wear-augmented per-byte index. The index is cost-optimal whatever the sign of the value-write association $\chi$; only when $\chi > 0$ does the optimum turn non-monotone, sending a robot's most valuable memories off its flash. The pivot is thus empirical, and we measure $\chi$ on real robot logs at a pre-specified gate: its sign is a property of the deployment regime – positive on recurrent long-horizon manipulation ($\hat{\chi} \approx +1.0 \times 10^{-3}$, replicated at full power), null on a shorter-horizon suite, and negative on non-recurrent teleoperation. Two boundaries scope the result. The endurance budget is dormant on premium 3,000-P/E TLC at datasheet prices and binding on the commodity QLC/eMMC ($\sim$1,000 P/E) that cheaper edge robots run. And where it binds, a learned wear-aware controller only ties price-based routing on task value, because realized value is tier-invariant across RAM, NVM, and cloud: the rent governs device lifetime and cost, not task performance. Whether wear-aware placement improves task value remains open – $\chi$ is measured against a value proxy, and the non-monotone optimum, while proven, is not yet observed in data.

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

AgenticRec: A Recommendation-Oriented Agentic Framework with Progressive Tool-Integrated Reasoning Optimization

arXiv:2603.21613v2 Announce Type: replace-cross Abstract: Recommender agents built on Large Language Models offer a promising paradigm for personalized recommendation. However, existing agents typically suffer from a misalignment between their tool-integrated reasoning trajectories and recommendation feedback, limiting their ability to distinguish fine-grained user preferences. To address these challenges, we propose AgenticRec, an agentic recommendation framework that formulates recommendation as a tool-integrated reasoning process over a recommendation-oriented tool suite. Built upon this framework, we further develop a dedicated two-stage training paradigm tailored for recommender agents. In the first stage, we introduce Recommendation-Oriented Trajectory Activation, optimize the agentic recommendation ability under implicit feedback. In the second stage, Progressive Preference Refinement further refines the agent through bidirectional preference reasoning over self-bootstrapped hard pairs, progressively sharpening preference boundaries. Theoretical analysis and extensive experiments demonstrate the effectiveness of AgenticRec. Our code is available at https://anonymous.4open.science/r/AgenticRec-FB16.

05.
bioRxiv (Bioinfo) 2026-06-10

Pseudoperplexity Probes Memorization in Protein Language Models

Protein Language Models (pLMs) have significantly advanced computational biology. Yet their scale and reliance on redundant training data raise a fundamental question: do pLMs generalize the statistical grammar of proteins, or do they simply memorize their training data? To investigate this, we used pseudoperplexity as a probe for sequence-level memorization, comparing ProtT5's pseudoperplexity on a pre-training proxy dataset against a post-training holdout of genuinely novel sequences. To ensure a valid comparison, we matched the datasets by sequence length, cluster size, and taxonomic family. As a statistical baseline, we trained n-gram language models; analysis of higher-order n-gram composition and a statistically significant divergence in perplexity confirmed that the post-training sequences were genuinely novel at the local sequence level. ProtT5 showed a statistically significant difference in pseudoperplexity between seen and unseen sequences, though further analysis revealed this memorization signal to be modest. These findings suggest that ProtT5 exhibits detectable but limited memorization of its training data as measured by a pseudoperplexity-based probe.

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

SpectralDiT: Timestep-Conditioned Spectral Residual Correction for Flow-Matching DiTs

Authors:

We propose SpectralDiT, a lightweight modification to flow-matching Diffusion Transformers that adds timestep-conditioned spectral correction to the MLP residual branch. The module decomposes each residual update into low- and high-frequency components on the patch-token grid, then learns a zero-initialized additive gate so the model initially matches the baseline DiT. On CIFAR-10 pixel-space generation, SpectralDiT improves FID from 20.78 to 19.71 at patch size 1 and reduces the radial Fourier spectrum gap. Furthermore, we scale our method to latent diffusion on ImageNet-100. With 0.6% additional theoretical FLOPs and 1.36% additional parameters, SpectralDiT improves latent flow-matching, achieving an 8.7% relative FID reduction under classifier-free guidance (CFG 2.0). All reported results are averaged over five seeds. Ablations and gate visualizations on CIFAR-10 reveal stable block-specific spectral correction patterns.

07.
arXiv (quant-ph) 2026-06-16

Efficient Magic State Factory Via Transversal Non-Clifford Gate

arXiv:2606.16199v1 Announce Type: new Abstract: Magic-state preparation is a central component of fault-tolerant quantum computing. Recent theoretical and experimental successes in code-switch-based magic-state preparation have underscored the promise of these methods for quantum error correction. Similarly, magic-state cultivation has likewise been demonstrated in both numerical and experimental settings. However, a thorough comparison between magic-state cultivation and code-switch-based magic-state factories is still missing. In this work, we carry out end-to-end simulations of magic-state preparation using code switching and compare its resource requirements and performance against magic-state cultivation. As part of this analysis, we develop a lattice-surgery protocol for transfer between the doubled color code and the rotated surface code. We extend the complete code-switching protocol to the $d=5$ doubled color code and perform the corresponding end-to-end simulations. Finally, we propose two fault-tolerant magic-state preparation protocols that combine phase-kickback checks with a transversal non-Clifford gate.

09.
arXiv (CS.LG) 2026-06-17

Multi-Adapter PPO: A Cross-Attention Enhanced Wavelength Selection Framework for LIBS Quantitative Analysis

arXiv:2606.17476v1 Announce Type: new Abstract: Laser-induced breakdown spectroscopy (LIBS) quantitative analysis faces critical challenges in wavelength selection due to high-dimensional spectral data and the fundamental trade-off between prediction accuracy and feature efficiency. This paper presents a novel Multi-Adapter PPO framework that transforms wavelength selection into a reinforcement learning problem, leveraging cross-attention mechanisms and multiple specialized adapters to capture complex spectral relationships. Our approach outperforms traditional Particle Swarm Optimization (PSO) by an average of 28.4\% in comprehensive score and 45.2\% in prediction accuracy across steel and coal datasets. The proposed method demonstrates superior performance in balancing prediction accuracy with feature efficiency, achieving state-of-the-art results in LIBS quantitative analysis while maintaining interpretability and computational efficiency. We released our code and dataset here: https://github.com/Hflying/MAPPO

10.
medRxiv (Medicine) 2026-06-18

Comparative Evaluation of Pretrained Large Language Models for Suicide Risk Prediction from Clinical Notes in U.S. Veterans

Background: Suicide remains a significant and potentially preventable cause of death among United States veterans. Predictive models based on structured electronic health record (EHR) data, including the U.S. Department of Veterans Affairs' Recovery Engagement and Coordination for Health-Veterans Enhanced Treatment (REACH-VET) program, aim to identify individuals at elevated risk for enhanced monitoring and follow-up. Increasing evidence suggests that unstructured clinical narratives contain additional psychosocial information that may enhance risk prediction when analyzed using natural language processing (NLP). However, optimal approaches for representing clinical text remain uncertain. Recent advances in large language models (LLMs) enable contextual text representations that capture complex semantic relationships beyond traditional lexical methods. Methods: We compared the predictive performance of pretrained LLMs with classical bag-of-words (BoW) representations for suicide risk prediction using clinical notes from 27,241 veterans receiving care in the Veterans Health Administration. Patients were stratified by REACH-VET risk tier (low, moderate, high), and models were evaluated across prediction windows defined by note look-back periods (

11.
arXiv (quant-ph) 2026-06-17

Full-state information-disturbance tradeoff for direction estimation with antiparallel spin-coherent pairs

arXiv:2606.18040v1 Announce Type: new Abstract: We determine the optimal information–disturbance tradeoff for estimating an unknown spatial direction encoded in two antiparallel spins. Rotational covariance reduces the optimization over all instruments to a finite-dimensional Choi problem: a positive seed operator obeys one trace constraint for each irreducible sector of the input representation, while both the directional score and the operation fidelity are linear functionals of this seed. For two antiparallel spin-$1/2$ particles, whose physical representation decomposes as $0\oplus1$, we derive the two-multiplier dual problem and characterize the optimal instrument from the kernel vectors of the dual slack operator. The optimal operation is a covariant filter with scalar–vector coherence and is generally not a convex interpolation between the identity channel and a measure-and-reprepare strategy. At maximum information we recover the Gisin–Popescu score, but the least disturbing output state is optimized independently, giving a smaller disturbance than both the parallel-spin benchmark and antiparallel measure-and-reprepare. We also formulate the parallel benchmark and, as a central extension of the method, treat antiparallel spin-coherent states of arbitrary spin $j$. In this case the signal coherently occupies all sectors $\ell=0,\ldots,2j$ of $j\otimes j$, the endpoint information is governed by nearest-neighbor sector coherences, and the endpoint disturbance is obtained from an explicit finite block-diagonal eigenvalue problem.

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

Do We Still Need Humans in the Loop? Comparing Human and LLM Annotation in Active Learning for Hostility Detection

Instruction-tuned LLMs can annotate thousands of instances at low cost. This raises two questions for active learning (AL): can LLM labels replace human labels within the AL loop, and does AL remain necessary when entire corpora can be cheaply labeled? We investigate both on a new dataset of 277,902 German political TikTok comments (25,974 LLM-labeled, 5,000 human-annotated), comparing LLM and human annotation across seven conditions, four encoders, and 10 random seeds. Under a two-question interface that mirrors the human annotation task, LLM annotation at scale outperforms human-supervised classifiers at roughly one-tenth the cost (\$28 for GPT-5.2 Batch API vs. \$316 for Prolific). The advantage holds for both a closed-source (GPT-5.2) and an open-weight (Qwen3.5-122B-10B) LLM, is robust under soft-label evaluation, and is unlocked specifically by the two-question decomposition; a holistic single-prompt baseline only ties with human supervision. AL provides no reliable advantage over random sampling under either LLM annotator. However, error structure varies sharply: only GPT-5.2 under the two-question interface produces classifiers with near-human FP/FN balance, while other LLM variants over-flag border-control and economic competition discourse. We release the dataset and code.

13.
arXiv (CS.LG) 2026-06-12

Understanding Truncated Positional Encodings for Graph Neural Networks

arXiv:2606.13671v1 Announce Type: new Abstract: Positional encodings (PEs) enhance the power of graph neural networks (GNNs), both theoretically and empirically. Two of the most popular families of PEs - spectral (e.g., Laplacian eigenspaces, effective resistance) and walk-based (polynomials of the adjacency matrix) - are theoretically equivalent in expressive power, with expressivity between the 1-WL and 3-WL tests. However, this equivalence assumes the GNN uses the "complete" version of these PEs, which requires $O(n^3)$ time and space complexity. Instead, practitioners commonly use truncated variants of these encodings, such as the first $k$ eigenspaces or powers of the adjacency matrix. However, the theoretical properties of these truncated PEs are unknown. In this work, we initiate the study of these truncated PEs. Theoretically, we show that, under truncation, several families of PEs are fundamentally different in expressive power. As a corollary, we show that truncated spectral PEs are no longer stronger than the 1-WL test. We also study a family of spectral PEs, the $k$-harmonic distances, to highlight the differences in expressive power of even closely related truncated PEs. Finally, we experimentally show that a mix of truncated PEs is preferable to any single family on real-world datasets.

14.
arXiv (CS.CL) 2026-06-15

EmoMind: Decoding Affective Captions from Human Brain fMRI

Decoding visual experience from brain activity has advanced substantially, but current brain-to-text systems largely recover semantic content while discarding affect. Additionally, language models can generate emotional text when prompted with categorical labels, but such labels collapse rich inter-subject variability into coarse discrete bins. We present EmoMind, the first end-to-end pipeline for decoding affective captions directly from fMRI signals. EmoMind first retrieves a semantically grounded neutral scene description from brain-decoded visual features, then rewrites it using a continuous 34-dimensional emotion vector decoded from the same fMRI recording. To control the balance between content preservation and affective expression, we train the rewriter with classifier-free guidance against an identity-preserving null branch, enabling smooth interpolation between semantic fidelity and affective expressivity. We evaluate affective caption generation with a three-axis validation framework spanning subject-specificity, structural geometry, and causal control. We further augment this framework with a synthetic-brain substitution test that probes robustness to the measurement apparatus, and we benchmark each axis against GPT-4 prompted with brain-decoded top-5 emotion labels as a strong discrete baseline. Across two independent emotion fMRI datasets, EmoMind significantly outperforms label-prompted GPT-4 on all three axes, with the largest gains on metrics that require person-specific affective structure rather than population-level emotion aggregation. These results establish continuous brain-decoded affect as a viable control signal for individualized affective caption generation and open new directions for studying individual affective brain organisation.

15.
bioRxiv (Bioinfo) 2026-06-15

RepGene: Toward a Unified Gene Representation Space Robust to Missing Biological Views

Genes can be described through multiple heterogeneous biological views, including genomic sequence, transcript sequence, protein sequence, textual knowledge, and single-cell expression context, yet existing gene embeddings remain largely modality-specific and difficult to compare or reuse when many views are unavailable. We study a narrower but practically important question: whether pretrained embeddings from these distinct sources can be organized into a shared gene representation interface that remains usable under severe missing-modality conditions. To investigate this question, we introduce RepGene, a lightweight single-branch framework that combines modality adapters, a shared encoder, presence-aware fusion, and self-supervised cross-view objectives to map five biological views into one latent space. Our goal is not to claim a new multimodal learning principle or to establish superiority over all simpler fusion strategies, but to provide an initial technical instantiation for testing whether such a shared interface is feasible in a fixed-feature setting. Under a two-stage protocol in which RepGene is trained self-supervised on frozen upstream embeddings and evaluated by downstream linear probing, we find preliminary evidence that the learned representation is broadly competitive in the full-modality setting and remains informative when only partial modality subsets are observed at inference time. The strongest signal in our study is robustness under missing views: average performance changes are often limited when one modality is removed, and even single-view inference remains non-trivial in the evaluated benchmark regime.These results do not resolve unified biological representation learning, and they should be interpreted in light of incomplete simple-fusion baselines, limited architectural ablation, benchmark dependence, and possible upstream feature exposure. We therefore position RepGene as a feasibility study and a starting point for stronger comparisons, broader benchmarks, and leakage-aware validation.

16.
arXiv (CS.CV) 2026-06-11

Density Ridge Selective Prediction for LLM and VLM Hallucination Detection under Calibration Label Scarcity

Hallucination detection in large language and vision-language models is increasingly framed as selective prediction, where a detector assigns a confidence score and abstains when confidence is low. Unsupervised sampling detectors (Semantic Entropy) avoid labels but plateau in quality, while supervised probes attain stronger in-distribution scores yet degrade sharply when calibration labels are scarce. We recover the response manifold of an LLM as the density ridge of a kernel density estimate built on a six-dimensional kinematic feature map of hidden state generation trajectories. A test generation is scored by the negated Euclidean distance from its projected feature point to the nearest ridge vertex, yielding a low-dimensional geometric skeleton of the stochastic output distribution. We evaluate against Semantic Entropy, topological methods, and log-probability on six QA benchmarks (HaluEval-QA, TriviaQA, GSM8K, POPE, ScienceQA, A-OKVQA) using eight text and vision LLMs in a deliberately label-scarce protocol ($n_{cal}{=}200$ queries, $N{=}5$ generations). Our ridge-based score beats on AUROC with 5-20 points gain, while demonstrating tempered degradation under calibration-label scarcity.

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

From Theory to Application: A Practical Introduction to Neural Operators in Scientific Computing

arXiv:2503.05598v2 Announce Type: replace-cross Abstract: This review examines neural operator architectures for learning solution operators of parametric partial differential equations (PDEs), with an emphasis on conceptual clarity and practical implementation. The work analyzes key models, including DeepONet, PCANet, and the Fourier Neural Operator, highlighting their underlying representations, computational structures, and comparative performance. These architectures are demonstrated on three canonical PDE problems: the Poisson equation, a linear elasticity problem, and a hyperelasticity problem. To make the presentation self-contained, key foundational topics are introduced, including finite-dimensional representations of function spaces, singular-value decomposition, and sampling from infinite-dimensional function spaces. Beyond forward modeling, the review discusses the use of neural operators as surrogate models within a Bayesian inverse-problem framework, including prior specification, forward-map approximation, and posterior computation. The performance of the three neural-operator architectures is evaluated on in-distribution samples, out-of-distribution samples, and Bayesian inference tasks. The review also discusses challenges related to prediction accuracy and generalization, outlining emerging strategies such as residual-based error correction and multi-level training. The review concludes by positioning neural operators within broader scientific-computing workflows and by identifying directions for reliable, scalable operator learning.

18.
arXiv (CS.CV) 2026-06-17

MambaCount: Efficient Text-guided Open-vocabulary Object Counting with Spatial Sparse State Space Duality Block

Text-guided Open-vocabulary Object Counting (TOOC) aims to estimate the number of objects described by text prompts, which is particularly challenging in dense scenes with large scale variations. Existing TOOC approaches predominantly rely on Transformers, whose quadratic complexity with respect to image resolution limits their scalability. Mamba offers a promising alternative due to its linear complexity. However, previous Mamba-based methods have two main limitations. On the one hand, the inherent causal formulation of Mamba constrains the bidirectional spatial dependency modeling required by non-causal vision tasks. On the other hand, existing Mamba-based vision models often overlook the unconstrained high entropy in the spatial token responses, which can weaken local details and high-frequency cues. To address these limitations, we propose MambaCount, an efficient framework built on the Spatial Sparse State Space Duality (S^4D) block. Specifically, we analyze and reconstruct the decay dynamics of hidden states in Mamba to alleviate the dependency constraints introduced by causal modeling. Moreover, we introduce a Spatial Token Selection (STS) sub-block to reduce the unconstrained high entropy in spatial token responses within Mamba. In addition, we design Multi-Granularity Prototypes (MGP) to identify object-like regions at different semantic levels, improving cross-modal alignment and interpretability. Extensive experiments on FSC-147 demonstrate that MambaCount achieves state-of-the-art performance among methods without secondary querying, obtaining a test MAE of 12.23, while retaining linear complexity.

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

ROSA-RL: Uncertainty-Aware Roundabout Optimized Speed Advisory with Reinforcement Learning

arXiv:2606.16558v1 Announce Type: new Abstract: Roundabouts challenge automated driving in mixed traffic, as heterogeneous and non-deterministic human behavior, unknown driving intentions, and high interaction complexity create uncertainty about whether the conflict zone will be blocked or available at the moment of entry. We present ROSA-RL – uncertainty-aware Roundabout Optimized Speed Advisory with Reinforcement Learning. It enables safe and efficient roundabout entry for automated and human-driven vehicles in mixed traffic through probabilistic conflict forecasting. A Transformer-based model predicts conflict zone occupancy over a five-second horizon, capturing multi-agent interactions to anticipate upcoming conflicts and available gaps. The prediction outputs encode uncertainty in future motion and intent, and augment the state of a classical RL framework, enabling uncertainty-aware speed coordination. Evaluated in simulations grounded in real-world data, ROSA-RL can effectively handle uncertainty and outperform a comparable model-based baseline, closing the gap to an ideal setting assuming fully known occupancy while improving traffic efficiency and safety. The source code of this work is available under: github.com/urbanAIthi/ROSA-RL.

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

Coping in Crisis: Computational Modeling of Coping Styles in Digital Crisis Discourse During the 2023 Turkiye Earthquake

How do people cope when disaster strikes and can we detect it at scale, in real time, from what they write? This study addresses that question using over one million Turkish-language tweets posted in the aftermath of the February 6, 2023 earthquake in Turkiye, which unfolded in a deeply polarized political context just months before a national election. Drawing on Lazarus and Folkman's (1984) coping theory, we develop a multi-label BERTurk classifier to detect three coping styles (problem-focused, emotion-focused, and meaning-making) across four theoretically motivated crisis phases. BERTurk achieves a macro F1 of 0.693, substantially outperforming a zero-shot mDeBERTa baseline (macro F1 = 0.324). Applied to the full corpus, the classifier reveals a clear temporal trajectory: problem-focused coping dominates the urgency phase and declines sharply, emotion-focused coping rises and stabilizes, and meaning-making increases monotonically. Anger correlates most strongly with meaning-making (Spearman r = 0.387), suggesting it functions as a mobilizing force toward blame attribution rather than practical action. These findings demonstrate that coping theory can be reliably operationalized in real-world digital crisis data and that doing so can help humanitarian organizations tailor their responses to where a population actually is.

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

PI-Hunter: Automated Red-Teaming for Exposing and Localizing Prompt Injections

arXiv:2606.12737v1 Announce Type: cross Abstract: Large Language Models (LLMs) are rapidly evolving into agentic systems that interact with external tools and environments, introducing new security risks such as indirect prompt injection attacks through untrusted external sources. Existing defenses mainly focus on blocking malicious content at inference time, and current red-teaming methods primarily optimize attack success. As a result, developers have limited visibility into how latent prompt injections emerge and propagate through agents. We propose PI-Hunter, an automated agentic auditing framework for proactive vulnerability exposure in LLM agents. PI-Hunter constructs realistic source-aware test cases and iteratively evolves them through feedback-driven exploration to induce agents to retrieve and reveal latent malicious instructions embedded within external environments. Extensive experiments across multiple benchmarks, agent architectures, attacks, and defenses demonstrate that PI-Hunter substantially improves vulnerability exposure and attack-surface coverage over strong automated red-teaming baselines, while remaining effective under existing prompt injection defenses.

22.
bioRxiv (Bioinfo) 2026-06-11

Sequence-Based Therapeutic Peptide Classification with Augmented Negative Sampling

Therapeutic peptides offer high target specificity, low toxicity, and the ability to modulate protein-protein interactions, yet experimental functional characterization remains costly and slow. Computational prediction of therapeutic function directly from sequence could accelerate peptide screening and enable generative design pipelines, but requires reliable discrimination between therapeutic and non-therapeutic peptides. Existing multi-label predictors cover few functions, rely on limited datasets, and exhibit high glspl{fpr}, limiting their practical utility. We present a lightweight CNN classifier trained on the most comprehensive therapeutic peptide database to date (54,655 peptides, 48 functional categories). A key contribution is a statistically motivated negative sampling strategy using Markov models to generate diverse synthetic decoys at multiple difficulty levels. When evaluated on this controlled decoy benchmark, the FRP is reduced from over 60% for previous models to 2.1% for our approach. Our fine-tuned five-model ensemble achieves 78.9% Micro F1 and 54.6% Macro F1 while requiring only amino acid sequences as inputs. Analysis using a sparse L1-constrained variant of our model shows that convolutional filters capture conserved functional motifs and statistically improbable non-therapeutic patterns, with downstream layers combining these signals, providing mechanistic evidence that the network learns biologically meaningful structure. In a generalization task on the TPpred-LE benchmark, our model achieves 55.3% Micro F1 and 38.6% Macro F1, comparable to TPpred-LE trained on its native dataset (57.9%/38.1%) while predicting four times more therapeutic functions with four times fewer parameters. Code and models will be made available at https://github.com/terra-quantum-public/tq-therapep-ai.

23.
arXiv (CS.LG) 2026-06-15

Recipe-Controlled Decoder Audit for Structural Knowledge-Graph Completion

arXiv:2606.14492v1 Announce Type: new Abstract: We present a recipe-controlled decoder audit (RCDA) for structural transductive knowledge-graph completion (KGC). The audit asks a simple reporting question: before attributing gains to an encoder or training recipe, what changes when the decoder is swapped under the same recipe? Using ComplEx and DistMult as the primary controlled pair, with targeted RotatE/TransE spot-checks, we evaluate seven benchmarks. On five standard KGs, ComplEx-vs-DistMult differences are modest but consistent under our recipe (+0.005 to +0.012 MRR), whereas CompGCN-style encoder effects vary more by dataset. On small KGs, decoder effects become the main diagnostic: Kinship shows a stable ComplEx advantage of +0.143 MRR (6 seeds), while UMLS favours ComplEx by +0.022 MRR in a clean 6-seed server rerun but reverses in an earlier provenance variant. We therefore treat small-KG decoder choice as recipe- and provenance-sensitive rather than as a fixed dataset winner. We further show that decoder choice interacts with encoder depth on WN18RR, and that under our recipe L=0 ComplEx on YAGO3-10 reaches 0.6971 +/- 0.0048 MRR at d=128. The result is a compact audit protocol: report matched decoder rows, log small-KG provenance, and sweep decoder x depth before making encoder-level claims.

24.
arXiv (CS.AI) 2026-06-18

Optimizing Lithium Production Decisions under Geological, Demand, and Pricing Uncertainties: A POMDP Framework for Multi-Objective Decision Making

arXiv:2606.18598v1 Announce Type: new Abstract: Decision making in lithium production is challenging, whether from an investor's perspective or a strategic production standpoint. Determining which mines to open and when to open them involves not only geological and price uncertainties, but also complexities around the choice of extraction method, from direct lithium extraction to hard rock mining. Prior work explored models of this problem and different methods to optimize mining decisions; these models did not account for uncertainty in pricing, uncertainty in demand, or different mining technologies to extract lithium. Incorporating different pricing models and extraction technology into these models enables more robust strategies for determining not only when and where to open a mine, but also which method of production to pursue. We frame the problem as a partially observable Markov decision process (POMDP) and solve using belief state planning methods to get optimal decision making. In our study, we show that POMDP solvers outperform human inspired heuristics by dynamically adapting to shifting lithium price regimes (static, linear, exponential, and stochastic) through belief state planning and explicit uncertainty management. By optimally sequencing exploration, production, and technology choice, the framework achieves higher demand fulfillment and more balanced economic environmental outcomes over the projects lifetime in all different pricing and deposit scenarios.

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

CLoVE: Personalized Federated Learning through Clustering of Loss Vector Embeddings

arXiv:2506.22427v2 Announce Type: replace-cross Abstract: We propose CLoVE (Clustering of Loss Vector Embeddings), a novel algorithm for Clustered Federated Learning (CFL). In CFL, clients are naturally grouped into clusters based on their data distribution. However, identifying these clusters is challenging, as client assignments are unknown. CLoVE utilizes client embeddings derived from model losses on client data, and leverages the insight that clients in the same cluster share similar loss values, while those in different clusters exhibit distinct loss patterns. Based on these embeddings, CLoVE is able to iteratively identify and separate clients from different clusters and optimize cluster-specific models through federated aggregation. Key advantages of CLoVE over existing CFL algorithms are (1) its simplicity, (2) its applicability to both supervised and unsupervised settings, and (3) the fact that it eliminates the need for near-optimal model initialization, which makes it more robust and better suited for real-world applications. We establish theoretical convergence bounds, showing that CLoVE can recover clusters accurately with high probability in a single round and converges exponentially fast to optimal models in a linear setting. Our comprehensive experiments comparing with a variety of both CFL and generic Personalized Federated Learning (PFL) algorithms on different types of datasets and an extensive array of non-IID settings demonstrate that CLoVE achieves highly accurate cluster recovery in just a few rounds of training, along with state-of-the-art model accuracy, across a variety of both supervised and unsupervised PFL tasks.