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

Libra: Efficient Resource Management for Agentic RL Post-Training

arXiv:2606.03077v2 Announce Type: replace-cross Abstract: Reinforcement learning (RL) has emerged as a standard post-training paradigm for shaping large language models (LLMs) into capable agents. In agentic RL, the rollout stage generates trajectories while invoking tools, producing long-tailed and non-stationary workloads that expose two fundamental challenges in resource management. First, due to the long-tail distribution, a small fraction of trajectories dominates rollout makespan. Second, rollout and training are subject to cross-stage imbalance, as they exhibit strong asymmetry in compute patterns, memory demands, and sensitivity to sequence length. Compounding this asymmetry, the sequence length distribution drifts continuously as the policy evolves, rendering any static resource split progressively suboptimal. We present Libra, a resource management system to address both challenges via two core mechanisms. The first is a global resource planner that jointly optimizes GPU allocation across rollout and training clusters. It leverages an elastic hybrid pool to enable lightweight, non-blocking worker reallocation between stages. The second is a causality-driven multi-level feedback queue (C-MLFQ) scheduler, which routes requests to heterogeneous rollout buckets based on causal signals derived from tool-return outcomes, rather than relying on fragile length predictions. Evaluated on 48 A800 GPUs, Libra achieves up to 3.0x higher throughput and converges up to 2.5x faster in reward compared to the baselines.

02.
arXiv (CS.LG) 2026-06-15

Adaptive Oscillatory-State Alignment for Time Series Forecasting

arXiv:2606.06010v2 Announce Type: replace Abstract: Long-term time series forecasting benefits from inductive biases that expose recurring temporal structure. Existing periodic forecasting methods typically model recurrence through predefined periods, global spectral components, or fixed learnable templates. However, real-world temporal dynamics are rarely rigidly periodic: around a nominal cycle, oscillatory behavior often exhibits non-rigid periodicity (NRP), where cycle magnitude, cycle alignment, and local cycle duration vary over time. Under these conditions, fixed-template periodic modeling can become fundamentally mismatched to the underlying temporal states. We propose AOSNet, a Hilbert-guided forecasting framework that reformulates periodic forecasting from fixed template matching to adaptive oscillatory-state alignment. AOSNet extracts analytic-signal descriptors from both the observed sequence and a learnable global oscillatory prior, then adaptively aligns local states through a descriptor-conditioned gate that selectively preserves reliable observations while softly correcting mismatched regions. The learned prior serves not as a rigid repeated template but as a flexible oscillatory reference interpreted through local state dynamics. Experiments on eight public benchmarks and two cloud workload traces demonstrate leading or highly competitive accuracy with a compact model size and low inference latency, supporting repeated forecasting settings such as capacity planning and autoscaling. Controlled synthetic studies that isolate cycle-magnitude and cycle-alignment variation and combine them with cycle-duration changes show that the advantage of oscillatory-state alignment increases as NRP intensifies.

03.
bioRxiv (Bioinfo) 2026-06-16

FlowBench: separating planning, fault recovery and interpretation in agentic bioinformatics

Agentic large language model (LLM) systems are being deployed in bioinformatics faster than they are understood, and single-metric evaluations conflate capabilities that fail independently. We introduce FlowBench, a benchmark that decomposes agentic bioinformatics performance into planning, fault recovery, biological interpretation, and end-to-end output-fidelity. Existing systems achieve high plan completeness, but their closed, single-provider designs prevent attribution of performance to scaffolding versus the underlying model. We therefore built FlowAgent, a modular, provider-agnostic framework whose components can be selectively disabled and whose backbone model can be swapped across providers on a shared harness, and used it to evaluate 23 models from three main providers. Three findings emerge. First, generating a valid workflow plan from a named toolchain is largely solved, whereas inferring an appropriate toolchain from biological intent alone is uniformly difficult regardless of model tier, compressing all models into a narrow 44-57% pass-rate band. Second, ablation shows that the dependency-structured plan and a completeness-reflection step drive performance, while adding a same-context validator-driven retry makes structural quality worse. Third, fault recovery and data-grounded interpretation remain unsolved. Models frequently propose fixes that force a clean exit while leaving the underlying data invalid, and data-grounded interpretation lags internal-knowledge recall by a consistent margin. Safety does not emerge from capability, and reasoning-tier models were among the least reliable at recognising unrecoverable faults. Once planning saturates, agent architecture and refusal calibration, not model scale, are the productive frontier.

04.
arXiv (CS.CV) 2026-06-12

Magnifying What Matters: Attention-Guided Adaptive Rendering for Visual Text Comprehension

Visual Text Comprehension (VTC) renders text into images for a vision-language model (VLM) to read, sidestepping LLM context-window limits and powering applications from long-page OCR to multi-page memory QA. Yet existing VTC pipelines treat rendering and layout as a fixed, content-agnostic preprocessing step and offer little mechanistic understanding of how VLMs internally process visualized text. Through a focused empirical study on VTC QA tasks, we reveal that VLMs exhibit a localization-without-utilization regime: evidence-localizing attention emerges sharply in the middle-to-late layers and is largely decoupled from answer correctness, yet simply enlarging the localized spans on the rendered page recovers a large fraction of the failures. Building on these observations, we propose AGAR (Attention-Guided Adaptive Rendering), a training-free, model-agnostic method that leverages a VLM's own middle-to-late layer attention to identify the top-K important visual patches, maps them back to word spans, and re-renders the page with those spans enlarged before re-inferring the answer. Extensive experiments across nine VTC benchmarks (short-form, long-context, and multi-page memory QA) and four VLM backbones show that AGAR (i)consistently improves off-the-shelf VLMs as a plug-and-play enhancement, (ii)composes with VLM post-training to yield further gains, and (iii)remains robust under both visual- and text-side input degradation.

05.
arXiv (quant-ph) 2026-06-15

Multiple-time Quantum Imaginary Time Evolution

arXiv:2512.10875v2 Announce Type: replace Abstract: Quantum Imaginary-Time Evolution (QITE) is a powerful method for preparing ground states on quantum hardware. However, executing QITE has costly measurement budgets for general Hamiltonians. Both fidelity and computational cost are strongly dependent on the definition of suitable local domains and Hamiltonian partitions. In this work, we introduce the Multiple-Time QITE algorithm (MT-QITE). We show how using more than one imaginary time substantially improves the fidelity of the resulting ground state as well as the measurement overhead with respect to the previously published QITE algorithm, while preserving its deterministic character and its independence from ad hoc ansatze. Moreover, unlike QITE and other QITE-based algorithms, MT-QITE is parallelizable, and we show that even in Hamiltonians with non-local interactions, partitioning may entail a computational advantage.

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

ARTEMIS: Agent-guided Reliability-aware Temporal Mask Evolution for Imperfectly Supervised Video Polyp Segmentation

Imperfectly supervised video polyp segmentation (VPS) aims to learn dense, temporally consistent masks from inexpensive supervision, including weak annotations (points, scribbles) and semi-supervision with few densely labeled frames. This setting is clinically valuable but challenging due to weak contrast, ambiguous boundaries, motion blur, and specular highlights, compounded by sparse pixel-level guidance. While SAM2 can generate dense masks from sparse inputs, direct pseudo-labeling often yields geometry-degraded masks with boundary leakage, underutilizes temporal consistency, and ignores reliability. To address these issues, we propose ARTEMIS, a unified framework for imperfectly supervised VPS driven by agent-guided reliability-aware temporal mask evolution. ARTEMIS initializes coarse masks from available supervision: SAM2 converts points/scribbles, while dense labels serve as reliable anchors. A debate-and-judge vision-language agent selects reliable temporal anchors under weak supervision, which are propagated bidirectionally with SAM2 to refine unreliable or unlabeled frames. Finally, ARTEMIS trains the segmenter using temporal reliability-aware robust learning, incorporating reliability-guided reference selection, a Reference Prototype Transport Module, and reliability-aware robust loss. These components assess mask reliability, evolve anchors over time, transport target identity across frames, and down-weight noisy supervision instead of discarding difficult samples. Experiments on SUN-SEG and CVC-ClinicDB-612 under scribble, point, and limited-label settings demonstrate that ARTEMIS achieves state-of-the-art performance. Code will be released at https://github.com/wangtong627/ARTEMIS.

07.
arXiv (CS.AI) 2026-06-12

PRISMR: Overcoming Parse Collapse in Multimodal Listwise Ranking via Parameterized Representation Internalization

arXiv:2606.12942v1 Announce Type: new Abstract: Generative listwise ranking with Large Multimodal Models (LMMs) aims to capture global list context in a single forward pass, but its effectiveness degrades in long-context multimodal scenarios. We identify a recurring failure mode, parse collapse, where the autoregressive decoder produces fluent yet incomplete rankings by silently omitting candidates and terminating early. This failure stems from limited context utilization rather than simple formatting mistakes, making prompt engineering and constrained decoding insufficient. We propose PRISMR (Parameterized Representation Internalization for Semantic Multimodal Ranking), a framework that replaces transient in-context list processing with parametric structural conditioning. PRISMR uses a lightweight hypernetwork to encode multimodal candidates in parallel and generate item-specific LoRA weights, which are synthesized into an instance-specific adapter for a LMM. This paradigm enables more robust internalization of list structure while preserving the base model. We further introduce a large-scale multimodal review-ranking benchmark for evaluation. Experiments demonstrate that PRISMR substantially reduces parse collapse, improves listwise ranking performance, and transfers effectively across domains and instruction-tuned backbones.

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

Quantifying Aleatoric Uncertainty of In-Context Learning for Robust Measure of LLM Prediction Confidence

In-Context Learning (ICL) allows LLMs to adapt to new tasks from a few demonstrations, but its reliability remains a concern: predictions are highly sensitive to both prompt design and the model's ability to understand the context, obscuring whether failures arise from data properties or model limitations. Uncertainty decomposition-separating aleatoric from epistemic sources-is particularly crucial in this setting, yet existing methods, designed for standard generation tasks, fail to capture the unique dynamics of ICL. To address this, we introduce a concept of self-function vectors, built upon Bayesian views and the mechanistic interpretability of ICL. These vectors leverage internal model representations to model the latent concept learned during in-context prompting, thereby enabling a direct estimation of aleatoric uncertainty within a Bayesian framework and circumventing the reliance on brittle input or decoding manipulations. Given the lack of established benchmarks and suitable evaluation protocols, we also propose the first and rigorous evaluation protocol, in which data is manipulated in controlled ways so as to quantify aleatoric uncertainty precisely and separately from epistemic uncertainty. With this new evaluation framework, initially grounded in synthetic tasks for conceptual development and subsequently extended to real-world datasets, we show that our proposed methodology can measure uncertainty of LLM predictions made under ICL more reliably than existing alternative methods. Moreover, we show it can be used as a practical tool for trustworthy-related applications, such as hallucination detection. Our findings pave a new direction for connecting the quantitative view of uncertainty with the mechanistic understanding of model behavior.

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

Witnessing Spin-Orbital Entanglement using Resonant Inelastic X-Ray Scattering

arXiv:2512.06718v2 Announce Type: replace Abstract: Entanglement plays a central role in quantum technologies, yet its characterization and control in materials remain challenging. Recent developments in spectrum-based entanglement witnesses have enabled new strategies for quantifying many-body entanglement in macroscopic materials. Here, we develop a protocol for detecting spin-orbital entanglement using experiment-accessible resonant inelastic x-ray scattering (RIXS). Central to our approach is the construction of a Hermitian generator from experimentally measurable spectra, which allows us to compute the quantum Fisher information (QFI) available in spin–orbital systems. The resulting QFI provides upper bounds for $k$-producible states and thus serves as a robust witness of spin-orbital entanglement. To account for realistic experimental limitations, we further extend our framework to include relaxed QFI bounds applicable to measurements lacking full polarization resolution.

10.
arXiv (CS.CL) 2026-06-12

Beyond Uniform Tokens: Adaptive Compression for Time Series Language Models

Large language models (LLMs) have enabled time series (TS) analysis by jointly modeling numerical observations and textual context through a shared token interface. However, TS tokens and prompt tokens exhibit fundamentally different information structures, making uniform token processing inefficient. In this paper, we study token efficiency in TS language modeling from an asymmetric-token perspective. We show that TS tokens have highly uneven spectral contributions, where many tokens share redundant frequency patterns while a small subset preserves critical temporal evidence. We also observe that prompt-token influence attenuates with model depth, suggesting that full prompt retention across all layers is unnecessary. Based on these findings, we develop an adaptive token budgeting framework that compresses TS tokens via frequency-domain structure and progressively reduces prompt tokens across layers. Experiments across forecasting, classification, imputation, and anomaly detection demonstrate up to 7.68$\times$ inference acceleration and performance gains in 78\% of evaluated settings, showing the effectiveness of asymmetric token compression for scalable TS foundation models.

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

T-Mem: Memory That Anticipates, Not Archives

Long-term memory is essential for conversational agents to remain coherent across extended dialogues, follow through on commitments made many sessions earlier, and adapt their behaviour to each user. Current LLM-backed long-term conversational memory, however, is reachability-bounded by the similarity between a query and stored content, both lexical and dense-vector. The approach is effective when query and memory share surface features such as wording or named entities (we call this descriptive). But it misses another, equally valuable class of cases, where query and memory do not share surface features and are tied only by a latent semantic arc (associative). On this regime prevailing long-term memory systems collectively fail. Covering this other half is what allows an assistant, for the first time, to actively draw on past dialogue as a semantic asset. On the memory side, this is the engineering counterpart of what cognitive science calls episodic future thinking: rehearsing past experience for the future contexts under which it will need to be found. We call these write-time rehearsals triggers. We propose T-Mem, the first long-term conversational memory architecture that covers both descriptive and associative recall. At each of two evidence granularities, single facts and full exchanges, T-Mem instantiates one descriptive trigger family and one associative trigger family, so that every memory remains reachable from both surface-similar and relevance-bound queries. As empirical validation, T-Mem reaches state-of-the-art on both LoCoMo and LoCoMo-Plus.

12.
arXiv (CS.CL) 2026-06-19

Toten: Knowledge-Based Ontological Tokenization Of Physical Quantities And Technical Notation In Brazilian Portuguese

Byte-Pair Encoding tokenization is statistically efficient for vocabulary compression, but semantically blind to structured technical entities, fragmenting physical quantities, numbers, units, and symbolic expressions into lexically arbitrary subwords. We present TOTEN, a knowledge-based ontological tokenization framework that replaces statistical derivation with declarative classification grounded in a formal ontology of engineering entities (OEE). We formalize TOTEN as the triple : the ontology gathers types, structural principles, composition relations, and preservable invariants; the classification function maps raw text into typed regions; and the instantiator family yields a self-descriptive structured representation. Robustness derives from deterministic coupling with three external oracles: Pint (dimensional), Unicode Character Database (typographic), and RSLP (Portuguese morphology). Intrinsic evaluation covers four properties verifiable by construction – ontological atomicity, dimensional equivalence, typographic robustness, and numerical reconstruction – over an internal, physically validated benchmark (EngQuant, N=800) and four Brazilian Portuguese external corpora (N=1771 eligible cases). We also report detection recall, distinguishing coverage from conditional atomicity. Against eight state-of-the-art baselines, TOTEN achieves unit ontological atomicity in all contrasts and numerical reconstruction of 0.775-0.904 on external corpora, vs. 0.627-0.703 for the best baseline (Quantulum3); on EngQuant, 0.780 vs. 0.340. Differences are statistically significant (McNemar with Holm correction). Spearman correlation between internal and external rankings confirms concurrent validity of the control benchmark. Dimensional equivalence shows statistical parity with Pint, the oracle from which the system inherits dimensional authority.

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

MODE-RAG: Manifold Outlier Diagnosis and Energy-based Retrieval-Augmented Generation Evaluation

While Multimodal Retrieval-Augmented Generation (M-RAG) enhances Large Vision-Language Models, it remains highly susceptible to cross-modal hallucinations, causal fabrications, and sycophancy. Furthermore, existing mitigation pipelines often face an intervention paradox: static rules tend to unnecessarily disrupt accurate generations, whereas leaving the multi-modal reasoning completely unguided allows existing mismatches to cascade into severe logical fabrications. To quantify and mitigate these hallucinations, we propose a Multi-Agent system, MODE-RAG, driven by Variational Free Energy (VFE) and internal attention states to dynamically gate interventions. High-risk queries are routed to five stage-specific agents, integrating Monte Carlo Tree Search (MCTS) for rigorous causal derivation and logit perturbations to penalize sycophancy. Dedicated Correction and Overseer agents ensure formatting stability and perform post-hoc factual verification. To objectively evaluate our approach, we introduce ModeVent, a challenging subset derived from the MultiVent dataset. Extensive experiments indicate that our system effectively reduces hallucination rates and logical fabrication, significantly improving the robustness of M-RAG systems.

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

When Sample Selection Bias Precipitates Model Collapse

arXiv:2606.13732v1 Announce Type: new Abstract: The proliferation of recursive training on synthetic data can alleviate data scarcity but risks model collapse, where repeated training erodes distributional tails and homogenizes outputs. Data selection is widely viewed as a remedy, yet its reliability depends critically on the reference distribution used by the verifier. We show that in low-resource verification regimes, where each verifier observes only a small, fragmented, and biased slice of the target manifold, selection itself becomes biased. This situation naturally arises in low-resource data silos such as healthcare consortia or proprietary financial institutions, where raw data cannot be pooled and local references are inherently incomplete. As a result, selection preferentially retains samples aligned with the local manifold while pruning globally relevant tail modes, turning from a safeguard against collapse into a mechanism that precipitates it. We theoretically prove that such siloed selection accelerates collapse and induces power-law diversity decay. As an initial mitigation, we construct Wasserstein proxy references from multiple silos without sharing raw data. Empirical results confirm that local-reference selection fails on skewed distributions, whereas collaborative proxy references mitigate diversity degradation, suggesting that recursive synthetic-data pipelines require particular caution when real-data coverage is fragmented or scarce.

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

An In-depth Study of LLM Contributions to the Bin Packing Problem

arXiv:2510.27353v2 Announce Type: replace Abstract: Recent studies have suggested that Large Language Models (LLMs) could provide interesting ideas contributing to mathematical discovery. This claim was motivated by reports that LLM-based genetic algorithms produced heuristics offering new insights into the online bin packing problem under uniform and Weibull distributions. In this work, we reassess this claim through a detailed analysis of the heuristics produced by LLMs, examining both their behavior and interpretability. Despite being human-readable, these heuristics remain largely opaque even to domain experts. Building on this analysis, we propose a new class of algorithms tailored to these specific bin packing instances. The derived algorithms are significantly simpler, more efficient, more interpretable, and more generalizable, suggesting that the considered instances are themselves relatively simple. We then discuss the limitations of the claim regarding LLMs' contribution to this problem, which appears to rest on the mistaken assumption that the instances had previously been studied. Our findings instead emphasize the need for rigorous validation and contextualization when assessing the scientific value of LLM-generated outputs.

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

FOCUS: DLLMs Know How to Tame Their Compute Bound

Diffusion Large Language Models (DLLMs) offer a compelling alternative to Auto-Regressive models, but their deployment is constrained by high decoding cost. In this work, we identify a key inefficiency in DLLM decoding: while computation is parallelized over token blocks, only a small subset of tokens is decodable at each diffusion step, causing most compute to be wasted on non-decodable tokens. We further observe a strong correlation between attention-derived token importance and token-wise decoding probability. Based on this insight, we propose FOCUS, an inference system designed for DLLMs. By dynamically focusing computation on decodable tokens and evicting non-decodable ones on-the-fly, FOCUS increases the effective batch size, alleviating compute limitations and enabling scalable throughput. Empirical evaluations demonstrate that FOCUS achieves up to 3.52$\times$ throughput improvement over the production-grade engine LMDeploy in large-batch settings, while preserving or improving generation quality across multiple benchmarks.

17.
arXiv (CS.LG) 2026-06-15

The Risk Shadow of Principal Component Analysis: When 99.9999% Variance Preservation Causes Catastrophic Decision Errors

arXiv:2606.14533v1 Announce Type: new Abstract: Principal Component Analysis (PCA) preserves variance, not the information needed to detect rare catastrophic events. This paper proves the existence of a {\it Risk Shadow}: PCA can retain over 99.9999 percent of total variance while completely erasing all signal about rare, high-impact failures. When this happens, even the best possible classifier operating on the PCA representation reduces to a constant predictor. The root cause is a fundamental mismatch between variance maximization and tail risk awareness. To break the shadow, we introduce Expectile PCA (ExPCA) and Tail-Preserving PCA (TP-PCA), two methods that reweight the data covariance toward high-impact events. We prove theoretically that ExPCA strictly outperforms PCA in retaining rare-event information, and we validate our claims on synthetic data and a real-world credit card fraud detection benchmark. Our results call for a fundamental rethinking of variance-based dimensionality reduction in high-stakes decisions.

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

BioArtlas: Computational Clustering of Multi-Dimensional Complexity in Bioart

arXiv:2511.19162v3 Announce Type: replace-cross Abstract: Bioart brings living material into artistic practice, where a single work can be at once an aesthetic object, a scientific instrument, and an ethical provocation. Traditional categories sort such works along one axis at a time, which flattens the very hybridity that defines the field and leaves curators no way to compare works across many dimensions together. I introduce BioArtlas, a computational atlas that represents each bioartwork along many curated dimensions at once and organizes the field by conceptual similarity rather than by medium or chronology. My method embeds the keywords of all 81 works on each of thirteen interpretive axes, groups related concepts into a shared codebook that tames inconsistent terminology, and then searches systematically for a clustering that is both statistically clean and interpretable. Among the methods that place every work on the map, agglomerative clustering separates the field far more cleanly than the usual k-means baseline (silhouette 0.664 versus 0.483), whereas density-based methods reach higher scores only by discarding most of the corpus as noise. By separating rigorous analysis from public storytelling, BioArtlas turns the tangled complexity of bioart into a navigable landscape, openly available as an interactive interface (https://www.bioartlas.com) and dataset (https://github.com/joonhyungbae/BioArtlas).

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

Action with Visual Primitives

arXiv:2605.22183v3 Announce Type: replace-cross Abstract: Vision-Language-Action (VLA) models have emerged as a promising paradigm for generalist robotic manipulation. A common design in current architectures maps language instructions and visual observations to actions in a single forward pass. While conceptually simple, this formulation entangles instruction comprehension, spatial scene understanding, and motor control within a single learning objective. As a result, the action expert must implicitly relearn cognitive and perceptual capabilities already present in the pretrained VLM, which can limit both learning efficiency and generalization. We introduce AVP (Action with Visual Primitives), an end-to-end architecture that implements this visual-primitive-centric interface: the VLM infers the next-stage target and emits visual-primitive tokens that condition a flow-matching action expert, with supervision derived from end-effector kinematics. Real-robot experiments on general pick-and-place tasks show that AVP improves the success rate by 37.04% over pi_0.5 and outperforms other recent methods, with consistent gains in data efficiency, spatial-compositional generalization, and object-level transfer.

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

PLaID++: A Preference Aligned Language Model for Targeted Inorganic Materials Design

arXiv:2509.07150v4 Announce Type: replace Abstract: Reinforcement Learning from Verifiable Rewards (RLVR) has emerged as a promising approach to improve correctness in LLMs, however, in many scientific problems, the objective is not necessarily to produce the correct answer, but instead to produce a diverse array of candidates which satisfy a set of constraints. We study this challenge in the context of materials generation. To this end, we introduce PLaID++, an LLM post-trained for stable and property-guided crystal generation. We find that performance hinges on our crystallographic representation and reward formulation. First, we introduce a compact, symmetry-informed Wyckoff text representation which improves computational efficiency and encourages generalization from physical priors. Second, we demonstrate that temperature scaling acts as an entropy regularizer which counteracts mode collapse and encourages exploration. By encoding symmetry constraints directly into text and guiding model outputs towards desirable chemical space, PLaID++ generates structures that are thermodynamically stable, unique, and novel at a $\sim$50\% greater rate than prior methods and conditionally generates structures with desired space group properties. Our work demonstrates the potential of adapting post-training techniques from natural language processing to materials design, paving the way for targeted and efficient discovery of novel materials.

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

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

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

22.
arXiv (CS.CL) 2026-06-12

Two Wrongs, No Right: Auditing Social-Desirability Bias in LLM Annotators for Computational Social Science

作者:

LLM annotators are increasingly used in computational social science (CSS), but it is unclear whether their alignment-shaped errors preserve the empirical conclusions a researcher would report. We audit three open-source 7B instruction-tuned models (Zephyr, Mistral-Instruct, Qwen2.5-Instruct) across six TweetEval tasks under four prompt conditions (72 cells) and find that social-desirability failures do not run in a single direction. Zephyr exhibits leniency bias, systematically under-applying harmful labels (offensive language: false benign rate 0.729, false alarm rate 0.031). Mistral and Qwen exhibit overcorrection, over-applying the same labels (Mistral hate-speech FAR = 0.604). All three models exhibit neutrality bias on abortion stance, underestimating opposition prevalence by 24 to 40 percentage points and inflating the neutral label. None of the four prompting interventions we test (neutral, safety framing, depersonalized, chain-of-thought) corrects these failures across models; safety framing can worsen stance distortion. Strikingly, Zephyr's hate-speech prevalence estimate matches the gold rate exactly while its class-conditional errors are large in both directions, an accidental cancellation that misleads aggregate validation. We translate these patterns into a three-part taxonomy with diagnostic FBR/FAR signatures and a lightweight gold-sample validation protocol. The headline for trustworthy CSS: a model that looks calibrated on aggregate metrics can still flip the substantive empirical conclusion a researcher would report.

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

SPHINX: First Explain, Then Explore

Generating adversarial driving scenarios is critical for evaluating and improving autonomous vehicle decision-making systems in simulation. Recent approaches, such as ChatScene and LLM-Attacker, rely primarily on the prior knowledge of Large Language Models and Vision-Language Models to generate driving scenarios procedurally. We argue that adversarial scenes should be generated based on the failure diagnosis (e.g., indecisiveness, multi-frame inconsistency) of the driving policy to specifically address the policy's weaknesses instead of relying on prior assumptions. In this paper, we propose SPHINX, a closed-loop framework for adversarial scenario synthesis guided by a simple principle: first explain, then explore. Beyond blindly exploring the scenario space, SPHINX leverages explainable artificial intelligence methods to analyze the policy, identifying key visual concepts and their influence on policy outputs, and the uncertainty of the decisions. Given the interpretable evidence extracted from the policy's own decision process, we use a vision language model to rationalize and criticize failure modes of the current policy. These critics are then used to generate targeted adversarial scenarios for policy retraining and improvement. We demonstrate that SPHINX can highlight an interpretable account of policy failures while other adversarial scene generation cannot. Across the evaluated benchmarks and test suites, SPHINX can be applied to diverse state-of-the-art autonomous vehicle architectures and yields consistent robustness improvements over existing scenario-generation methods.

24.
bioRxiv (Bioinfo) 2026-06-11

PhyloZoo: a unified framework for phylogenetic network analysis in Python

作者:

Reticulate evolutionary processes (events in which lineages merge, such as hybridization, recombination, and horizontal gene transfer) are widespread across nature but cannot be represented by phylogenetic trees alone. Phylogenetic networks have therefore become an important modelling tool, yet existing software is typically tied to specific inference paradigms and provides limited support for working with multiple network representations in a unified and programmable environment. PhyloZoo is an open-source Python framework that lowers the barrier to developing practical, easy-to-use software for phylogenetic network analysis. It provides data structures and algorithms covering the main representations used in the field, together with dedicated visualization tools and robust I/O for all major phylogenetic file formats. A particular emphasis lies on semi-directed phylogenetic networks, which explicitly represent root uncertainty and have so far received limited support in existing software. By offering a shared foundation for developing interoperable tools and a combinatorial layer that supports computational proofs and theoretical exploration, PhyloZoo enables reproducible workflows for applied, methodological, and theoretical studies of reticulate evolution. Availability and implementation: PhyloZoo is implemented in Python and installable from PyPI, with source code, documentation, and examples available at https://github.com/nholtgrefe/phylozoo.

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

Prototyping an AI-powered Tool for Energy Efficiency in New Zealand Homes

arXiv:2509.05364v2 Announce Type: replace-cross Abstract: Residential buildings contribute significantly to energy use, health outcomes, and carbon emissions. In New Zealand, housing quality has historically been poor, with inadequate insulation and inefficient heating contributing to widespread energy hardship. Recent reforms, including the Warmer Kiwi Homes program, Healthy Homes Standards, and H1 Building Code upgrades, have delivered health and comfort improvements, yet challenges persist. Many retrofits remain partial, data on household performance are limited, and decision-making support for homeowners is fragmented. This study presents the design and evaluation of an AI-powered decision-support tool for residential energy efficiency in New Zealand. The prototype, developed using Python and Streamlit, integrates data ingestion, anomaly detection, baseline modeling, and scenario simulation (e.g., LED retrofits, insulation upgrades) into a modular dashboard. Fifteen domain experts, including building scientists, consultants, and policy practitioners, tested the tool through semi-structured interviews. Results show strong usability (M = 4.3), high value of scenario outputs (M = 4.5), and positive perceptions of its potential to complement subsidy programs and regulatory frameworks. The tool demonstrates how AI can translate national policies into personalized, household-level guidance, bridging the gap between funding, standards, and practical decision-making. Its significance lies in offering a replicable framework for reducing energy hardship, improving health outcomes, and supporting climate goals. Future development should focus on carbon metrics, tariff modeling, integration with national datasets, and longitudinal trials to assess real-world adoption.