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

To forget is to preserve: Machine Unlearning for 3D medical image segmentation

With new data privacy laws such as the General Data Protection Regulation (GDPR) [1] that allow individuals to ask that any of their personal information be erased from trained machine learning models, there has been a push to investigate the unlearning of data from models as a way to comply with these laws. In this regard, based on four mechanics, we consider several approximate unlearning strategies applied to the MRBrainS18 dataset [2]. We use a 3D ResNet-50 [3] as a backbone architecture for segmentation that has been pre-trained with the Med3D framework [4]. Considering the pre-trained model as a baseline, we evaluate respective retention accuracy on 2 types of subjects, i.e., retain and forget. We assess these approaches through their Dice similarity coefficient and mean absolute error (MAE) values using two separate training horizons 20 and 50 epochs. The results show that the Noisy Label strategy had the best overall trade-off with a decrease of 93% in the forget set while maintaining 84% accuracy for the retained set after 50 epochs. All other strategies showed extreme levels of forgetting at higher epoch numbers while also demonstrating catastrophic degradation of their retain set performance. The results of this study provide a strict baseline of performance metrics for unlearning on a subject-specific level and provide practitioners with clear criteria for selecting the proper strategies.

02.
arXiv (CS.CL) 2026-06-17

LVLMs and Humans Ground Differently in Referential Communication

For generative AI agents to partner effectively with human users, the ability to accurately predict human intent is critical. But this ability to collaborate remains limited by a critical deficit: an inability to model common ground. We present a referential communication experiment with a factorial design involving director-matcher pairs (human-human, human-AI, AI-human, and AI-AI) that interact with multiple turns in repeated rounds to match pictures of objects not associated with any obvious lexicalized labels. We show that LVLMs cannot interactively generate and resolve referring expressions in a way that enables smooth communication, a crucial skill that underlies human language use. We release our corpus of 356 dialogues (89 pairs over 4 rounds each) along with the online pipeline for data collection and the tools for analyzing accuracy, efficiency, and lexical overlap.

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

EngTrace: A Symbolic Benchmark for Verifiable Process Supervision of Engineering Reasoning

Large Language Models (LLMs) are increasingly entering specialized, safety-critical engineering workflows governed by strict quantitative standards and immutable physical laws, making rigorous evaluation of their reasoning capabilities imperative. However, existing benchmarks such as MMLU, MATH, and HumanEval assess isolated cognitive skills, failing to capture the physically grounded reasoning central to engineering, where scientific principles, quantitative modeling, and practical constraints must converge. To enable verifiable process supervision in engineering, we introduce EngTrace, a symbolic benchmark built on 90 parameterized templates, each generating unique, contamination-resistant problem instances, spanning three major engineering branches, nine core domains, and 20 distinct areas, yielding 1,350 test cases that stress-test generalization across diverse physical scenarios. Moving beyond outcome matching, we introduce a verifiable two-stage evaluation framework that uses a tiered protocol to validate intermediate reasoning traces alongside final answers through automated procedural checks and a heterogeneous AI Tribunal. Our evaluation of 27 leading LLMs reveals a distinct trade-off between numeric precision and trace fidelity, identifying a complexity cliff where abstract mathematical pre-training fails to translate into the integrative reasoning required for advanced engineering tasks.

04.
arXiv (CS.CV) 2026-06-18

Seeing Before Reasoning: Decoupling Perception and Reasoning for Shortcut-Resilient Multimodal On-Policy Self-Distillation

On-policy self-distillation (OPSD) trains a model on its own rollouts and uses a frozen copy to provide dense token-level targets conditioned on a reference target. This works well for LLM reasoning, but a direct extension to multimodal large language models (MLLMs) can create a shortcut: the privileged target may guide tokens mainly based on the text reference target rather than the image. We propose ViGOS, a visually grounded OPSD framework for MLLM post-training. The student first writes a visual description and then reasons toward the final answer. For valid rollouts, an image-only perception teacher supervises the description, while a privileged reasoning teacher supervises the reasoning and final answer on the same student prefix. A reference teacher is used only for invalid rollouts to recover the output format. Across general vision-language, expert reasoning, visual math, spatial grounding, and visual-language-prior benchmarks, ViGOS keeps the main benefits of OPSD and improves image-grounded behavior in shortcut-prone settings.

05.
medRxiv (Medicine) 2026-06-15

Reaching out-of-school girls with HPV vaccination: A qualitative evaluation in six low- and middle-income countries using the RE-AIM framework

Background Infection with human papillomavirus (HPV), the primary cause of cervical cancer, disproportionately affects women in low- and middle-income countries (LMICs). While school-based vaccination of adolescent girls against HPV is highly effective, this strategy systematically excludes out-of-school (OOS) girls. Using the RE-AIM framework, we explored strategies to reach OOS girls with HPV vaccination across six African and Asian LMICs. Methods We conducted semi-structured key informant interviews with 32 vaccination program stakeholders from Cambodia, Cameroon, Kenya, Malawi, Mozambique, and Uganda between May and September 2024. Interviews explored countries implementation successes, challenges, and strategies to reach OOS girls with HPV vaccination and sustainability considerations. Data were analyzed using a hybrid team-based thematic analysis approach guided by the RE-AIM framework. Results Community outreach-based strategies, typically integrated into routine immunization outreach, were identified as the most effective approach to reach OOS girls with HPV vaccination. Targeted strategies, such as locating outreach clinics in community venues frequented by OOS girls (e.g., churches, markets) enhanced implementation. Perceived effectiveness of these strategies varied across participants, and formal assessment of effectiveness was constrained by the absence of disaggregated vaccination coverage data by school enrollment status. Some subpopulations of OOS girls (i.e., girls in nomadic or migrant communities, urban OOS girls) were not readily reached through standard outreach approaches, prompting implementation of adapted and tailored strategies for these subpopulations. Costs associated with conducting outreach in harder-to-reach areas were major barriers to reaching OOS girls, presenting challenges to the sustainability and cost-effectiveness of these approaches. Conclusions Routine community outreach platforms were widely perceived as most effective for reaching OOS girls. Strengthening disaggregated monitoring systems, adapting outreach for harder-to-reach subpopulations of OOS girls, and financing delivery models for tailored outreach strategies will be critical to improving equitable HPV vaccine coverage among OOS girls.

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

CHILLGuard: Towards Fine-Grained Chinese LLM Safety Guardrail with Scalable Data Construction and Model-aware Preference Alignment

Malicious content generated from large language models (LLMs) could pose severe safety risks and ethical concerns. While existing LLM safety guardrails excel in English or multilingual settings, they lack adaptation to Chinese-specific regulatory policies, cultural context and linguistic nuances, failing to support fine-grained risk classification for diverse deployment needs. In this paper, we introduce a 5-macro, 31-micro category fine-grained risk taxonomy for Chinese scenarios, and build CHILLGuard: a dedicated Chinese LLM content safety guardrail. To address the critical scarcity of high-quality annotated Chinese safety data, we propose a scalable multi-stage data construction pipeline: we expand multi-source corpus via retrieval-augmented generation, generate implicit harmful samples through prompt engineering rewriting, and refine high-quality data via multi-model voting-based label calibration. Based on this, we build CHILLGuardTrain, a large-scale training set with 405,007 samples, and CHILLGuardTest, a rigorously curated annotated test set with 51,745 samples. We then train CHILLGuard on CHILLGuardTrain under a generator-classifier collaborative framework via Model-aware Direct Preference Optimization. Extensive experiments under multiple settings demonstrate the state-of-the-art performance of CHILLGuard, e.g., a 15.92% improvement of F1 score over Qwen3Guard-8B-Strict on our benchmark. We will release our resources at https://github.com/cswbyu/CHILLGuard.

07.
arXiv (CS.AI) 2026-06-16

Visual-Seeker: Towards Visual-Native Multimodal Agentic Search via Active Visual Reasoning

arXiv:2606.15231v1 Announce Type: new Abstract: Multimodal large language models (MLLMs) have demonstrated impressive capabilities in many visual tasks, but they often struggle with factual grounding when confronted with complex, open-world scenarios. While recent multimodal deep search agents attempt to address this issue by utilizing external tools, the visual-native search paradigm remains underexplored. Existing methods primarily rely on simple images with explicit semantics and text-only evidence trajectories, limiting the agent's ability to perform multi-hop, cross-modal reasoning and search. To address these limitations, we propose Visual-Seeker, a visual-native multimodal deep search agent via active visual reasoning. Rather than treating vision as a static input, our agent actively attends to fine-grained visual details, dynamically harvests visual evidence throughout the search process. To unlock its visual-native potential, we design an active visual reasoning data pipeline and synthesize 5K high-quality multimodal trajectories for model training. Extensive experiments demonstrate the state-of-the-art performance across five challenging multimodal search benchmarks, even surpassing several proprietary models, validating robust visual-native reasoning and search in real-world web environments. The code and data can be accessed at: https://github.com/ZhengboZhang/Visual-Seeker.

08.
arXiv (CS.CL) 2026-06-16

RoSE: Round-robin Synthetic Data Evaluation for Selecting LLM Generators without Human Test Sets

LLMs are powerful generators of synthetic data, which are used for training smaller, specific models. This is especially valuable for low-resource languages, where human-labelled data is scarce but LLMs can still produce high-quality text. However, LLMs differ in how useful their outputs are for training. Selecting the best LLM as a generator is challenging because extrinsic evaluation requires costly human annotations (which are often unavailable for low-resource languages), while intrinsic metrics correlate poorly with downstream performance. We introduce Round robin Synthetic data Evaluation (RoSE), a proxy metric for selecting the best LLM generator without human test sets. RoSE trains a small model on the outputs of a candidate generator (LLM) and then evaluates it on generated synthetic examples from all other candidate LLMs. The final RoSE score is the mean performance of this small model. Across six LLMs, eleven languages, and three tasks (sentiment, topic, intent), RoSE identifies the optimal generator more often than any other intrinsic heuristics. RoSE outperforms intrinsic heuristics and comes within 0.76 percentage points of the optimal generator baseline. This result is measured in terms of downstream performance, obtained by training a small model on the chosen generator's outputs (optimal vs. proxy metric selected) and evaluating it on human-labelled test data. Additionally, RoSE is the only metric to achieve a positive correlation with performance on human test data.

09.
arXiv (quant-ph) 2026-06-15

Conditional squeezing induced by a two-level system: arbitrary-time Magnus coefficients in the quantum Rabi model

arXiv:2508.03506v5 Announce Type: replace Abstract: We present a systematic Magnus expansion treatment of the quantum Rabi model beyond the Rotating Wave Approximation. We show that at the second order of Magnus series, the second-order evolution operator contains a term that induces conditional squeezing of the field mode depending on the state of the atom, in addition to the energy shifts. We analyze the scaling behavior of the conditional squeezing coefficient for $^{87}\mathrm{Rb}$ $5^2S_{1/2}\rightarrow5^2P_{1/2}$ transition line and show that the slow envelope of the squeezing coefficient is maximized at half-detuning cycles, and that it scales with $\frac{4g^2}{\omega_0|\Delta|}$. We also show that the quadrature squeezing angle suggests a possible route towards quantum non-demolition readouts, while further investigation is required for a full first-order suppression. We then connect our work to the well-studied AC-Stark shift and Bloch-Siegert shift using the effective Hamiltonian theory. Finally, we show how the energy shifts and the conditional squeezing arise, as a whole $\mathrm{SU}(1,1)$ algebra, and how they can be disentangled as individual unitary evolutions.

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

Steering Where to Listen: Instruction-Based Activation Steering Redirects Temporal Attention in Large Audio-Language Models

arXiv:2606.11400v1 Announce Type: cross Abstract: Large Audio-Language Models (LALMs) excel at audio understanding but expose little about where in an audio signal they attend. We introduce instruction-based vector steering, which constructs a steering vector by contrasting activations from differently instructed prompts while keeping the audio fixed. Through a systematic probe of LALM attention, we find that - unlike standard prompting or audio-based steering - this intervention significantly redistributes the temporal attention allocated to audio tokens, concentrating it on acoustically relevant regions. We then show that this attention shift is behaviorally meaningful: in a controlled three-event setting, reading out the temporal position of maximal steering-induced attention change recovers the location of a queried sound event without any training, attaining 60.87% and 68.72% overlap with ground-truth intervals on Qwen2-Audio and Audio Flamingo 3, far above direct prompting (31.84%, 46.75%) and random baselines (27.74%). Our results characterize a mechanistic property of instruction-based steering in LALMs and provide a training-free probe for the latent temporal structure these models encode.

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

Learning Permutation Distributions via Reflected Diffusion on Ranks

arXiv:2603.17353v2 Announce Type: replace-cross Abstract: The finite symmetric group S_n provides a natural domain for permutations, yet learning probability distributions on S_n is challenging due to its factorially growing size and discrete, non-Euclidean structure. Recent permutation diffusion methods define forward noising via shuffle-based random walks (e.g., riffle shuffles) and learn reverse transitions with Plackett-Luce (PL) variants, but the resulting trajectories can be abrupt and increasingly hard to denoise as n grows. We propose Soft-Rank Diffusion, a discrete diffusion framework that replaces shuffle-based corruption with a structured soft-rank forward process: we lift permutations to a continuous latent representation of order by relaxing discrete ranks into soft ranks, yielding smoother and more tractable trajectories. For the reverse process, we introduce contextualized generalized Plackett-Luce (cGPL) denoisers that generalize prior PL-style parameterizations and improve expressivity for sequential decision structures. Experiments on sorting and combinatorial optimization benchmarks show that Soft-Rank Diffusion consistently outperforms prior diffusion baselines, with particularly strong gains in long-sequence and intrinsically sequential settings.

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

Towards More General Control of Diffusion Models Using Jeffrey Guidance

A key strength of diffusion models lies in their flexibility, since their outputs can be controlled at sampling time through guidance. However, beyond simple cases such as conditional sampling, the target distribution is often left implicit, defined only through a sampling rule or a heuristic energy function. To address this, we propose Jeffrey guidance, a principled framework that extends diffusion-model control to applications beyond what standard guidance can express. It leverages Jeffrey's rule of conditioning to update marginal distributions towards a prescribed target, preserving the conditional structure and minimally perturbing the joint distribution. We first demonstrate Jeffrey guidance by targeting a prescribed embedding distribution. With Inception embeddings as the target, this leads to substantial reductions in FID on both CIFAR-10 and FFHQ. We further apply Jeffrey guidance to fairness on CelebA-HQ, updating an unconditional diffusion model to enforce independence between attributes.

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

ZeroSyl: Simple Zero-Resource Syllable Tokenization for Spoken Language Modeling

Pure speech language models aim to learn language directly from raw audio without textual resources. A key challenge is that discrete tokens from self-supervised speech encoders result in excessively long sequences, motivating recent work on syllable-like units. However, methods like Sylber and SyllableLM rely on intricate multi-stage training pipelines. We propose ZeroSyl, a simple training-free method to extract syllable boundaries and embeddings directly from a frozen WavLM model. Using L2 norms of features in WavLM's intermediate layers, ZeroSyl achieves competitive syllable segmentation performance. The resulting segments are mean-pooled, discretized using K-means, and used to train a language model. ZeroSyl outperforms prior syllabic tokenizers across lexical, syntactic, and narrative benchmarks. Scaling experiments show that while finer-grained units are beneficial for lexical tasks, our discovered syllabic units exhibit better scaling behavior for syntactic modeling.

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

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

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

15.
arXiv (CS.AI) 2026-06-19

Science Earth: Towards A Planet-Scale Operating System for AI-Native Scientific Discovery

arXiv:2606.01316v2 Announce Type: replace Abstract: Scientific discovery demands intelligence, perseverance, and serendipity across vast search spaces. Today, top scientific capabilities remain siloed–one AI system for biological analysis, another for clinical reasoning, mathematical derivation, or materials simulation–and no pre-designed team can anticipate every skill a question will need. Science Earth is a planet-scale scientific runtime in which any capability–a simulation cluster, a wet-lab robot, a proof engine, a single-cell pipeline–can connect to any other, with collaboration structure emerging from the question itself. Its underlying EACN protocol lets capabilities discover one another, negotiate task ownership, and adjudicate across incompatible evidentiary standards without prior knowledge of who will meet whom. This shifts the organizing challenge from workflow design to open-ended connectivity. Two runs validate this under structurally distinct conditions. In a trans-Pacific higher-order Kuramoto synchronization study, agents identified and corrected a closure-ratio assumption in Ott-Antonsen analytic theory that fails outside the Lorentzian limit, within thirty minutes. In an eight-agent single-cell run on the 4.88M-cell Kang 2024 pan-cancer atlas, heterogeneous capabilities coupled over a 64.9-hour window with one structural external instruction, producing three new result layers and anchoring findings against an independent wet-lab study on an adjacent CCR8- TIGIT+ Treg subset. These cases are a first empirical reading, not a benchmark sweep. They show that when AI capabilities are truly connectable and coordination emerges from the problem, scientific reasoning becomes a distributed, self-correcting process–a step towards scaling AI-native discovery to the planet.

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

LoLA: Low-Rank Linear Attention With Sparse Caching

The per-token cost of transformer inference scales with context length, preventing its application to lifelong in-context learning. Linear attention is an efficient alternative that maintains a constant memory footprint, even on infinite context lengths. While this is a potential candidate for lifelong learning, it falls short in memory capacity. In this paper, we propose LoLA, a training-free augmentation to linear attention that boosts associative recall. LoLA distributes past key-value pairs from context into three memory systems: (i) recent pairs in a local sliding window cache; (ii) difficult-to-memorize pairs in a sparse, global cache; and (iii) generic pairs in the recurrent hidden state of linear attention. We show through ablations that our self-recall error metric is crucial to efficiently manage long-term associative memories. On pass-key retrieval tasks, LoLA improves the base model's performance from 0.6% to 97.4% accuracy. This is achieved with a 4.6x smaller cache than Llama-3.1 8B on 4K context length. LoLA also outperforms other 1B and 8B parameter subquadratic models on zero-shot commonsense reasoning tasks.

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

Emerging Flexible Designs for Geospatial Multimodal Foundation Models

Foundation models are rapidly transforming Earth observation by enabling scalable pretraining across diverse unlabeled geospatial modalities. However, their architectural diversity ranging from encoder-only to encoder-decoder and masked autoencoding paradigms makes it challenging to assess performance trade offs in a consistent manner. In this work, we present an apples-to-apples comparison of leading FM architectures designed for geospatial multimodal reasoning, with a particular focus on flexibility across varied spectral band configurations. We standardize pretraining using identical self supervised learning objectives and training datasets, and evaluate all models under consistent parameterization on the GEOBench benchmark across classification and segmentation tasks. Our results offer new insights into the design trade-offs between model flexibility, modality alignment, and downstream task performance. By highlighting architectural strengths and limitations under controlled conditions, this study provides practical guidance for building next generation geospatial foundation models capable of robust multimodal reasoning.

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

Zone of Proximal Policy Optimization: Teacher in Prompts, Not Gradients

Knowledge distillation transfers a teacher's competence to a small student but is brittle in the small-student regime: forcing the student to imitate logits from a much larger teacher concentrates it on the teacher's sharpest modes, hurting generalization on benchmark families beyond the training corpus. Reinforcement learning (RL) avoids logit imitation by training on the student's own rollouts. However, on questions where every rollout fails-yielding zero advantage and being silently discarded-injecting a stronger teacher's response into the policy gradient breaks the on-policy assumption and induces drift. We introduce Zone of Proximal Policy Optimization (ZPPO), inspired by Vygotsky's zone of proximal development, which keeps the teacher inside the prompt rather than the policy gradient. On hard questions, ZPPO constructs two reformulated prompts: a Binary Candidate-included Question (BCQ) pairs one correct teacher response with one incorrect student response as anonymized candidates the student must discriminate, and a Negative Candidate-included Question (NCQ) aggregates the student's wrong rollouts into a single prompt to surface their shared failure modes. A prompt replay buffer recirculates each hard question until it either graduates-the student's mean rollout accuracy on it reaches half- or is FIFO-evicted under finite capacity, amplifying BCQ and NCQ inside the student's current zone of proximal development. On the Qwen3.5 family at four student scales (0.8B-9B) with a 27B teacher, post-trained as vision-language models and evaluated on a 31-benchmark suite (16 VLM, 10 LLM, 5 Video), ZPPO outperforms off/on-policy distillation and GRPO, with the largest gains at the smallest scale.

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

Task-Error Residual Learning for Real-Robot Five-Ball Juggling

arXiv:2606.16978v1 Announce Type: cross Abstract: For residual learning that refines existing behavior, sample efficiency depends on two things: how much information each rollout returns, and how efficiently the learner uses that information. Reinforcement learning's standard scalar reward carries far less information than the directional task error that defines the task. Random exploration further discards whatever information each rollout returns. Through residual learning with directional task-error supervision and a task error model that drives sample selection, we achieve stable three-, four-, and five-ball juggling on anthropomorphic Barrett WAM arms. Despite planning and controlling through a simple, idealized stack, the system converges from the second attempt. The first attempt drops, after which task error decreases monotonically without further failures. In comparison, five-ball juggling typically takes humans years of practice. We compare residual learners across two ternary axes, the directional information in the learning feedback and the commitment of the analytic prior, spanning Newton-style Jacobian updates, Composite Bayesian Optimization, and stochastic search methods. Both axes prove necessary: neither directional feedback nor an informative prior suffices alone, and the simplest method that combines them, a fixed-Jacobian Newton update, is the most reliable. The learned residual tolerates substantial prior misalignment and degraded joint tracking, affecting mainly convergence speed. The bottleneck for residual learning on real robots is therefore the information content of the supervision signal and how the learner uses it, not the accuracy of the surrounding stack. Video documentation of all experiments is available at https://kai-ploeger.com/residual-juggling.

20.
arXiv (CS.AI) 2026-06-16

CmdNeedle: Measuring the Incompleteness of Command Denylists for AI Agents

arXiv:2606.15549v1 Announce Type: cross Abstract: The adoption of AI agents is increasing rapidly. Terminal AI agents, i.e., AI agents that run in terminal environments, are a widely used type of AI agents. Terminal AI agents rely heavily on shell command execution to interact with the host systems. They adopt a three-list command-gating mechanism to mitigate security risks introduced by command execution, with denylists serving as the load-bearing component. However, modern operating systems often ship a large, ever-expanding set of shell commands with complex functionalities. Our observation is that even a built-in denylist of Claude Code, well-maintained by its developers, can overlook bypass commands that invalidate its effectiveness. Such negligence leads to fragile command denylists that cannot even block operations that practitioners expect them to block. This paper presents the first systematic characterization of command denylist fragility in terminal AI agents. The paper formalizes the command denylist fragility problem and proposes an LLM-driven pipeline, CmdNeedle, to detect such fragility. It prompts the LLM to propose possible bypasses and iteratively repairs them using feedback from a validator that executes them in a sandbox. In the evaluation, we applied CmdNeedle to 1,709 real-world command denylists (containing 13,332 denylist rules) collected from GitHub. The evaluation shows several key findings, including that 69.0–98.6% of the denylists are fragile, that this fragility occurs consistently across projects and agents, and the validity of several possible root causes for this fragility. Our pipeline and findings will hopefully facilitate future research and practice regarding the command denylists used by AI agents.

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.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.

23.
arXiv (CS.AI) 2026-06-12

CloudCons: A Comprehensive End-to-End Benchmark for Cloud Resource Consolidation

arXiv:2606.13513v1 Announce Type: new Abstract: Driven by conservative over-provisioning to guarantee service reliability, resource utilization in cloud data centers remains at low levels. To mitigate this, the forecast-then-optimize paradigm has emerged to optimize consolidation by anticipating future demands. While emerging time series foundation models promise to enhance this paradigm through zero-shot generalization, existing benchmarks focus solely on prediction error metrics. The actual decision utility of these advanced models remains unverified, rendering their practical value for downstream tasks uncertain. To bridge this gap, we propose CloudCons, a comprehensive end-to-end benchmark designed to evaluate forecasting models within the specific context of cloud resource consolidation. We build high-quality datasets that cover diverse workloads from Huawei Cloud, Microsoft Azure, and Google Borg, capturing distinct service characteristics ranging from synchronized diurnal rhythms to stochastic, pulse-like bursts and high-frequency noise. We conduct an extensive evaluation of statistical, deep learning, and foundation models. Our experiments reveal a pivotal finding: while foundation models demonstrate superior zero-shot forecasting accuracy, this advantage does not inherently translate into better decision utility. Of practical significance, we systematically analyze how the selection of predictive quantiles acts as a critical lever. We provide actionable guidelines for calibrating these selections to balance the trade-off between resource efficiency and service reliability, offering vital insights for real-world deployment decisions.

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

MemTrace: Probing What Final Accuracy Misses in Long-Term Memory

arXiv:2606.17328v1 Announce Type: new Abstract: LLM agents increasingly maintain long-term memory of user facts across sessions. Yet such memory is usually evaluated by aggregating accuracy over question rows or episodes. Because this approach scores question rows independently, even when several questions probe the same fact, it cannot show how that fact behaves as conditions change. We introduce MemTrace, a benchmark whose unit of measurement is the knowledge point: a single typed fact about the user, rather than an individual question. MemTrace probes each fact along three controlled dimensions: memory age, defined by how many sessions ago the fact appeared in the history; question type, covering current state, earlier state, and trajectory of change; and evidence condition, covering present, missing, and contradicted-by-false-premise settings. Evaluating 13 memory-system configurations across four paradigms, we find that similar pooled accuracy hides different failures: recovering a fact's current and earlier states does not imply tracking how it changed, and safe abstention does not imply correcting a false premise. The dominant bottleneck is evidence use, not retrieval: when systems fail, the evidence was retrievable 10 times more often than it was missing. These results suggest that improving long-term memory requires better use of reachable evidence, not simply more storage or retrieval.

25.
arXiv (CS.AI) 2026-06-17

A Risk Decomposition Framework for Pre-Hoc Fine-Tuning Prediction

arXiv:2606.17649v1 Announce Type: cross Abstract: The high cost of fine-tuning LLMs poses a significant economic barrier; pre-hoc performance prediction offers a critical solution to substantially reduce this expense. However, the theoretical limits of pre-hoc performance prediction remain unexplored. We formulate it as a stochastic estimation problem under information constraints, decomposing prediction risk into two components: an intrinsic limit (static data-model compatibility) and a reducible optimization variance. We prove that optimization variance admits a necessary lower bound on its decay rate, implying fundamental constraints on how quickly uncertainty dissipates, regardless of the predictor used. Based on these dynamics, we derive a budget-optimal probing principle and introduce a predictability phase diagram that organizes tasks into three distinct regimes: Static-Sufficient, Dynamic-Critical, and Noise-Dominant. Extensive experiments on synthetic and real-world benchmarks validate these theoretical regimes and demonstrate the efficiency of our probing strategy.