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cs.LG Peilong Zhou, Hongtao Zhang, Yulong Huang et al. · Oct 14, 2026

Looped transformers apply one shared block repeatedly, letting inference depth exceed training depth. This paper asks whether computing an answer at the recurrent frontier guarantees that the model will retain it or that its hidden state can be frozen and reused. Using in-context Mealy-machine execution with exact symbolic targets, the authors show that exact computation, strong retention, and state reusability are three distinct properties: training on a single randomly sampled position per example yields near-perfect retention, yet freezing states when answers first appear collapses accuracy until a short delay passes.

Looped transformers compute by applying one block repeatedly, so they can run for more loops than they were trained with. Recurrent reasoners are known to overthink: iterating past the trained depth can turn a correct answer into a wrong one. Such a late error can reflect failed computation, loss of retention, or a state that later computation cannot reuse. We separate these cases in in-context Mealy-machine execution, where a simulator supplies intermediate targets and exact counterfactuals for hidden-state interventions. Models trained to answer at loop 32 are fully correct there but keep only 22% of these answers at loop 64. Retention depends on what training asks for: supervising one randomly chosen position per example, instead of always the last, keeps 99.8%, and randomizing the number of training loops also helps; truncating gradients, as in progressive training against overthinking, does not. The computation itself is exact: position $k$ is computed at loop $k$, and swapping its loop-$k$ hidden vector for the one from another input redirects every later position to that input's exact continuation (237/237 pairs in each of ten models). Retention, however, is not reuse. Even in models that keep nearly all answers, holding each position $k$ fixed from loop $k$ drops accuracy to 4--6%, whereas holding it from loop $k+4$ is harmless. A released recurrent maze network trained to avoid overthinking behaves the same way. Learning to compute is thus not learning to retain, and avoiding overthinking does not make a state reusable when its answer first appears.
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cs.CRcs.LG Florian Spelter, Johannes F. Loevenich, Tobias H\"urten et al. · Oct 14, 2026

Flow-based intrusion detection systems increasingly rely on deep learning, but their dependence on large training datasets makes them vulnerable to stealthy data poisoning. This paper demonstrates that latent backdoors can be implanted by poisoning as little as $0.001\\%$ of training data while maintaining near-nominal clean accuracy, and proposes a post-training diagnostic methodology that localizes trigger-relevant features via univariate perturbation search and comparison against a distilled baseline. By enabling targeted data sanitization or neuron pruning, the work exposes concrete operational risks and offers a scalable, interpretable path toward mitigating backdoor exposure in high-dimensional tabular network data.

Although Artificial Intelligence (AI)-based Intrusion Detection Systems (IDSs) are increasingly deployed in operational networks, their dependence on large-scale training data introduces a critical vulnerability to stealthy poisoning attacks. We demonstrate that latent backdoors can be successfully implanted in flow-based IDS models by poisoning as little as 0.001% of the training data, maintaining near-nominal performance on clean inputs while ensuring high attack success rates. To address this threat, we propose a diagnostic-first methodology that localizes trigger-relevant features through constrained perturbation analysis and detects poisoning-induced behavioral drift by comparison with a distilled baseline model. The proposed methodology further enables targeted mitigation via automated data sanitization or neuron pruning. Our findings expose the operational risks of near-undetectable backdoors and provide a scalable approach to analyzing, quantifying, and mitigating backdoor exposure in AI-based IDS.
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cs.LGstat.ML Hirohane Takagi, Masashi Sugiyama · Oct 14, 2026

Negative guidance in diffusion models aims to steer generation away from undesired conditions, but existing methods rely on local repulsive terms that do not target an explicit density and whose bias cannot be reduced by more computation. This paper recasts the problem as sampling from the explicit avoidance density $p_{\text{target}}(x) \propto p(x)(1-p(c \mid x))^{\lambda}$, estimates the per-timestep posterior $p_t(c \mid x_t)$ via online Positive-Unlabeled learning, and corrects particle drift with Sequential Monte Carlo. The result is a principled sampler that is asymptotically exact in the particle limit and empirically Pareto-dominates existing methods on avoidance-quality trade-offs across Gaussian mixtures, CIFAR-10, and Stable Diffusion.

Negative guidance of diffusion models generates samples that avoid an undesired condition, specified either by reference samples or by a conditional score alongside an unconditional model. Existing methods inject repulsive terms derived from local information at each sample, so the resulting sampler does not target an explicit density, and its bias cannot be systematically reduced by increasing computation. We instead present a negative-guidance method that samples from an explicit target density, which uniformly handles both reference-sample and score-based specifications and suppresses probability mass near the undesired condition with an avoidance strength that parametrizes the target density itself. Realizing this target requires estimating, at each diffusion timestep, how likely each sample is to belong to the undesired condition. We cast this estimation as a Positive-Unlabeled learning problem that admits lightweight online training along the diffusion trajectory, using condition samples as positives and diffusion particles as unlabeled data. Because the guided particles drift from the unconditional marginal, we further correct the residual mismatch via Sequential Monte Carlo, yielding a sampler that is asymptotically exact in the particle limit and that turns any existing negative-guidance method into its proposal kernel. Empirically, our method approaches the ground-truth target on Gaussian mixtures and Pareto-dominates existing methods on trade-offs between avoidance and generation quality, distributional bias, and diversity, including in an image-generation setting with a pretrained score network.
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cs.LG Zixiao Wang, Xingbo Du, Duzhen Zhang et al. · Oct 14, 2026

Reward model overoptimization in RLHF is usually framed as reward hacking; this paper recasts it as rent-seeking from economics, introducing measurable quantities like rent $\rho(x,y)=z_p(x,y)-z_g(x,y)$, a capture index $\mathrm{CI}=1-\Delta z_g/\Delta z_p$, and deadweight loss. The authors test predictions from regulation economics in a controlled testbed with three 1B-parameter model families, showing that policies learn to exploit whatever specific signals each proxy reward model pays for—whether fabrication or deflection—making overoptimization institutionally contingent rather than universally length-driven.

Reward model overoptimization in RLHF is usually described as reward hacking. We recast it as rent-seeking: the policy, a firm, earns reward from a regulator, the proxy reward model, that true quality does not back. The lens turns overoptimization into measurable quantities, namely rent, a capture index and deadweight loss, and into testable predictions from the economics of regulation. In a fixed, version-controlled testbed with three model families, accuracy-matched proxy reward models and two gold reward models, RL turns 41% to 66% of its proxy gain into rent while gold reward plateaus. Rent follows each regulator's prices. Neither proxy verifies facts, but one pays for confident specifics and the other for displays of diligence, so RL policies learn to fabricate details about nonexistent entities (97% to 100% of probes) or to deflect factual questions (67% to 98%). Kinship between policy and regulator adds a fixed premium of about 0.1 standard deviations but gives the policy no extra leverage under optimization. At a fixed expected fine, frequent mild audits beat rare severe ones, and random audits are as efficient per audit as targeted ones. Bringing the bunching estimator of tax economics to RL training, we also find a first sign that policies learn to stay just below a targeted audit's threshold.
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cs.CVcs.LG Bilal A. Sidiqi, Yipei Wang, Shaheer U. Saeed et al. · Oct 14, 2026

The paper tackles misalignment between general MRI pretraining objectives and downstream clinical tasks by continually pretraining a 3D prostate MRI ViT encoder. Using LoRA on a prostate segmentation task, the authors evaluate six downstream tasks and use CKA to link representational geometry to performance. The motivation is strong—vision foundation models often need heavy task-specific fine-tuning—but the empirical gains are fractional and inconsistently positive.

Building foundation models for MRI has emerged as a promising direction for advancing medical image analysis and improving accessibility of task specific models. Existing approaches primarily focus on effective pretraining strategies and evaluating their performance across diverse downstream tasks. While these methods show performance gains, limited attention has been given to understanding task alignment between pretraining and downstream objectives. Unlike language models, where the two stages are naturally aligned, such alignment is less evident in vision based applications. Motivated by this gap, we explore continual pretraining. Specifically, continually pretraining a pretrained ViT encoder using Low-Rank Adaptation (LoRA) on a prostate segmentation task to enhance task alignment and downstream performance. We further perform layer-wise representational analysis using Centered Kernel Alignment (CKA) to assess representational shifts and their correlation with task outcomes. Our experiments show improved performance in 3 of 6 downstream tasks and comparable results in the others. Our Feature analysis reveals that, for segmentation tasks, continually pretrained encoder features exhibit greater similarity to those of the finetuned encoder than the original pretrained encoder, correlating with observed performance gains.
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cs.LGq-bio.QM Sam Gijsen, Moritz Seiler, Kerstin Ritter · Oct 14, 2026

Conditional generative models are increasingly used to predict biological and scientific responses under unseen experimental conditions. This paper investigates whether flow-matching models accurately recover non-additive interactions between factors or instead hallucinate them when extrapolating beyond the training support. The authors propose decomposing interaction errors into recovery and hallucinated components and find that aggregate fidelity metrics often conceal failures to learn interactions, while successful extrapolation depends critically on whether condition structure continues smoothly from observed to held-out regions.

Conditional generative models are increasingly used for scientific prediction beyond the direct training support. Yet scientific questions often concern whether one intervention changes the effect of another. Such interactions can be of primary interest while explaining little of the total variation, allowing models to appear accurate overall without recovering the relevant scientific effect. It remains unclear how these models learn interactions and when these successfully extrapolate to unseen conditions. We therefore study interaction recovery in flow-matching models using a physiological time-series simulator, drug dose-response data, combinatorial cell perturbations, and molecular conformer generations, where we separate recovery from hallucinated interaction structure. In the controlled setting, individual effects are learned much earlier than interactions and models hallucinate interactions where none exist. Across settings, we find qualitatively different generalization problems, with successful prediction depending on whether condition structure continues from observed to held-out targets. When it does, interactions are recoverable. If not, models can generate plausible responses while missing the interaction. We furthermore find that hallucinations increase as targets become less identifiable, and that successful interaction recovery in output space can fail under nonlinear readouts. Finally, we show that aggregate fidelity metrics can conceal whether models learn and extrapolate interactions.
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stat.MLcs.LGmath.ST Vahe Karagulyan, Miko{\l}aj Kasprzak, Pierre Alquier · Oct 14, 2026

The paper studies minimax estimation of the pseudo-spectral gap $\gamma_{ps}$ of a continuous-state Markov chain on $[0,1]^d$ from a single trajectory. The core idea is to discretize the state space into a regular grid, approximate the transition density by a histogram, and adapt finite-state estimators to this compressed chain. The result matters because it yields fully empirical concentration inequalities for non-iid data, enabling UCB bandit algorithms and PAC-Bayes bounds without prior knowledge of mixing coefficients.

We study the minimax estimation of the pseudo-spectral gap $\gamma_{ps}$ of a Markov chain from the observation of a single trajectory. Extending earlier works on finite-state space chains by Wolfer and Kontorovich (2024), we provide an estimator in the case of a compact, continuous state-space. Our estimator appears to be minimax-optimal on the class of chains with a transition operator with Lipschitz density, up to logarithmic terms. Our estimator, combined with Paulin's version of Bernstein inequality, allows to derive empirical concentration inequalities for Markov chains. This unlocks many applications, from confidence intervals, to active learning and generalization bounds. In particular, for rested bandits with Markov rewards, we provide a version of UCB with a regret bound similar to the one in the iid case, without assuming any knowledge on the pseudo-spectral gap of the chains.
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cs.AI Xiaoxuan Dong, Jin Zhang, Zichen Yuan et al. · Oct 14, 2026

Zero-shot tool selection for LLM agents is brittle under distribution shift because semantic relevance alone does not guarantee that a tool's endpoints support the required operation or remain applicable in a new context. This paper proposes TACT, a progressive validation framework that augments semantic retrieval with endpoint-grounded functional compatibility and task-conditioned contextual evidence. The core claim is that explicitly separating relevance, functional compatibility, and contextual applicability closes the transfer-validity gap and yields stronger ranking under cross-domain and cross-dataset transfer.

Large language model (LLM) agents increasingly face tasks from unseen domains and execution contexts, making zero-shot tool selection essential for identifying tools that can satisfy task requirements. Existing dominant methods mainly rely on relevance ranking, but semantic matching alone cannot ensure that a tool is functionally compatible or remains applicable in a new context. We preliminarily identify a \emph{transfer-validity gap}, where semantically relevant tools may still fail to satisfy functional or contextual requirements after transfer. To address this gap, we propose \methodname{}, a progressive validation framework that complements semantic relevance with endpoint-grounded functional compatibility and task-conditioned contextual evidence. Across cross-domain and cross-dataset transfer, \methodname{} consistently improves capability ranking, with larger gains under functional or contextual ambiguity. Ablation results further confirm the complementary contributions of functional and contextual validation.
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cs.LG Jiacheng Li, Jianchao Tan, Kefeng Zhang et al. · Oct 14, 2026

CAST addresses a key limitation of soft spectral clipping (SSC) for LLM pretraining: its effect depends on the gradient scale and a manually chosen threshold. The authors introduce CAST, which uses AdamW’s previous second-moment statistics to define per-matrix historical scales, and an exponential moving average of the clipped output’s estimated spectral norm to set each matrix’s threshold. On a 19B-parameter mixture-of-experts model trained for roughly 84B tokens, CAST reports lower training and validation losses than nine gradient-processing baselines and the fewest gradient spikes, though the evidence rests on a single run per method.

Soft spectral clipping (SSC) reduces gradient singular values, but its effect depends on the gradient scale and clipping threshold. We introduce CAST (Clipping with Adaptive Scales and Thresholds), a history-adaptive extension of SSC. AdamW's previous second moment sets row and column scales. An exponential moving average of the clipped output's estimated spectral norm sets each matrix's threshold. CAST restores the original coordinates before the AdamW update. We train a mixture-of-experts (MoE) model with 19.08B total parameters for 83.89B tokens. CAST achieves lower training and mean validation losses than nine gradient-processing baselines, with the fewest relative gradient spikes. It reaches the best baseline's final smoothed training loss in 7.2\% fewer steps.
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stat.MLcs.LGmath.OC Tharrshann Jayan Logarajah, Jeremias Knoblauch, Louis Sharrock · Oct 14, 2026

This paper studies the nonconvex optimisation landscape of finite-particle maximum mean discrepancy (MMD) quantisation, where a target probability measure is approximated by a weighted atomic measure. For the one-dimensional Gaussian kernel, the authors prove that beyond explicit particle thresholds every local minimum has arbitrarily small MMD and every high-MMD stationary point is unstable under unweighted gradient flow. These are the first finite-particle overparameterisation guarantees for weighted MMD, though the analysis is currently limited to one dimension.

We study the optimisation landscape of the maximum mean discrepancy (MMD) over weighted atomic measures. For the one-dimensional Gaussian kernel, we show that, for any compactly supported target distribution, sufficiently many particles ensure that every local minimum has arbitrarily small MMD. Moreover, any stationary point whose MMD remains bounded away from zero is unstable under an unweighted gradient flow over the particle locations. These results hold both when the weights are constrained to the simplex, and when they are unconstrained but optimised at each step. When the target is itself finitely supported, we further strengthen this result: beyond an explicit particle threshold, there are no spurious local minima, and every spurious stationary point is unstable. To our knowledge, these are the first finite-particle overparameterisation guarantees of their kind for weighted MMD optimisation.
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cs.LG Yule Sheng, Yue Yuan, Shan Shen et al. · Oct 14, 2026

HGRP targets routability prediction in VLSI physical design by representing circuits as heterogeneous graphs with three distinct node types—cells, nets, and routing grids. It introduces a staged message-passing pipeline that propagates information from logical topology to physical layout to spatial grid adjacency, aiming to capture the coupling between netlist structure and routing congestion. Accurate congestion estimation matters because it provides rapid feedback during placement, avoiding costly iterations through detailed routing.

Routability prediction enables rapid evaluation of placement quality without routing, providing effective feedback for routability-driven placement optimization. Recent machine learning methods have achieved efficient routability prediction through data-driven approach. However, their prediction performance highly depends on the capability of input representations to capture essential circuit information. To address the limitations of existing circuit representations in simultaneously preserving logical topology, physical layout and routing resource information, this paper proposes HGRP, a heterogeneous graph neural network for routability prediction. HGRP models the cells, nets, and routing grids as distinct types of nodes and explicitly represents topological connectivity, spatial mapping, and grid adjacency, thereby constructing a heterogeneous graph representation that preserves multi-level circuit semantics. Based on the representation, a heterogeneous message passing mechanism is developed to enable information interaction and feature fusion among distinct types of nodes, effectively learning the complex correlations between circuit structures and routing behaviors. Experimental results on the CircuitNet dataset show that HGRP improves F1-score by 18.69\% relative improvements compared with the state-of-the-art in the congestion prediction task. The source code is publicly available at https://github.com/ShenShan123/HGPR.
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cs.LG Saatvik Kher, Hyungrok Do, Judy Zhong et al. · Oct 14, 2026

The paper tackles online selection of prediction agents—such as classifiers, LLMs, or human experts—that must balance accuracy and subgroup fairness in a sequential streaming setting where evaluating every agent on every example is impractical. It formulates the problem as a Bayesian multi-armed bandit where utility combines accuracy, a fairness-gap penalty weighted by $\lambda$, and a query cost, then applies Thompson Sampling with conjugate Beta posteriors for both overall accuracy and per-subgroup prediction rates. This matters because fairness-aware sequential selection introduces new statistical dependence between accuracy and subgroup estimates that standard MAB analyses do not handle, and because many real-world deployments must learn while operating.

Evaluations of classifiers (AI or human or agents) often assume a batch setting in which every agent produces labels on every example in a test set, which can be expensive or impractical in many contexts. This motivates online policies that adaptively select agents to query as examples arrive and update policies as outcomes are observed. We study the problem of selecting, in an online stream, the agent that best balances (i) predictive performance and (ii) subgroup fairness of a sensitive attribute, and that allows for delayed observations of true class labels. We formulate this as a Bayesian multi-armed bandit problem using Thompson Sampling, explicitly balancing accuracy and fairness. We conduct empirical evaluations on real-world datasets spanning problems involving tabular classifiers, large language models, and human labelers, demonstrating substantial reductions in regret relative to baselines. Our theoretical contributions include guarantees on the performance of the selected agent that incorporate both the accuracy and fairness aspects of the problem.
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stat.MLcs.LG Hohyun Kim, Hyesung Kim, Min-hwan Oh et al. · Oct 14, 2026

SNACK addresses the challenge of generating attributed graphs using standard sequence models without sacrificing structural validity or probabilistic correctness. Its core idea is a bijective string encoding of the lower-triangular adjacency matrix that, when paired with BFS ordering and invalid logit masking, guarantees 100% valid outputs and enables exact computation of the sequence-to-graph distribution $q(\mathbf{x}|G)$. This matters because it bridges the efficiency of autoregressive Transformers with the principled reward-matching guarantees of GFlowNets, a combination that prior non-injective string representations like SMILES could not support.

We introduce SNACK, a string representation for probabilistic graph generation that enables sequence models to generate and model graphs with discrete node and edge features. SNACK linearizes graphs by encoding the nonzero entries of the lower-triangular adjacency matrix, establishing a bijective correspondence between valid sequences and ordered adjacency matrices. This design enables invalid logit masking to enforce structural constraints--such as chemical valence and ordering rules--guaranteeing 100% valid generated sequences. SNACK also enables principled string-based GFlowNet training by explicitly accounting for node-ordering symmetries. Across standard graph-generation tasks and molecular distribution-learning benchmarks, SNACK achieves competitive sample quality, while substantially improving the throughput of GFlowNet training relative to graph-based generation. Probing analyses further show that models trained on SNACK encode meaningful local and global graph structure despite receiving only sequential supervision. These results position SNACK as a practical framework for probabilistic graph generation with deep sequence models.
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cs.ROcs.LG Eric Aislan Antonelo, Gustavo Claudio Karl Couto, Christian M\"oller et al. · Oct 14, 2026

This paper tackles behavior cloning (BC) for autonomous driving in the CARLA simulator when only a handful of expert demonstrations are available. The core idea is to reweight the supervised BC loss by the inverse of a kernel density estimate over actions, up-weighting rare but safety-critical behaviors such as stopping at red lights and accelerating from a standstill. The motivation is that uniform BC easily ignores these low-density events in small datasets, which can lead to dangerous traffic-light violations and poor generalization.

This paper investigates the use of Behavior Cloning (BC) for autonomous driving from a bird's-eye view (BEV) perspective in simulated urban environments. BC uses supervised learning to mimic expert driving behaviors. Previous works have applied BC in the CARLA simulator but did not fully address the challenges of traffic light compliance. Our approach enhances BC by integrating a kernel density estimator to adjust training sample weights based on action density, thereby improving the learning of rare but critical actions such as stopping at red lights and accelerating at green lights, specially in scenarios of scarce number of expert demonstrations. Using BEV inputs, which provide an abstract top-down view of the driving environment, our method simplifies the policy learning process. The trained convolutional neural network (CNN) outputs steering and acceleration actions based on these BEV inputs and additional state variables. Experimental results in the CARLA simulator demonstrate that our weighted BC method significantly improves driving performance, achieving higher route completion compared to standard BC. This weighted approach proved to be crucial in learning correct driving behaviors, particularly in test environments not encountered during training, highlighting its potential for enhancing autonomous vehicle navigation.
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cs.LGcs.CL Yuxuan Wang, Guangxiang Zhao, Xinyu Tan et al. · Oct 14, 2026

Supervised fine-tuning can collapse the pretrained model's preference structure among non-target tokens. Instead of matching the reference distribution exactly like LP-SFT, this paper proposes SRP-SFT, which enforces soft, selective lower bounds on margins between top-K non-target token pairs. At one epoch on a 4B model, it improves MATH-500 pass@1 from 49.56 to 54.56 over LP-SFT, with consistent gains across three seeds.

Supervised fine-tuning (SFT) changes logit margins among non-target tokens at teacher-forced prefixes. Matching a local reference distribution keeps those probabilities and also penalizes margin expansions. We ask whether a soft auxiliary can preserve selected local non-target margin relations without freezing that distribution. We introduce \textbf{Selective Rank-Preserving SFT (SRP-SFT)}, a soft margin target: a hinge on reference-scaled lower bounds for pairs from the reference's top-$K$ non-target tokens, applied at fixed teacher-forced prefixes. The hinge stops once the requested bound is met. We derive the KL cost of violating a margin, characterize the feasible region and its conditional utility, and give a finite-step condition for reducing aggregate violations. In one-epoch experiments on Qwen3-4B-Base and UltraFeedback, this target raises MATH-500 and code-generation scores over CE and LP-SFT at all three training seeds. At seed 1234, MATH-500 pass@1 rises from 49.56\% to 54.56\% and the four-metric code mean rises from 65.91\% to 69.50\% relative to LP-SFT. Ranking controls, held-out cache diagnostics, sensitivity sweeps, and six additional backbones show where these score changes appear.
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cs.LG Boris Ruf, Marcin Detyniecki · Oct 14, 2026

As large language models are deployed at scale, the energy cost of inference has become a pressing systems question. This paper compares the energy efficiency of discrete diffusion language models against standard autoregressive models, measuring Joules-per-token across different output lengths. The authors find a crossover point: diffusion models are less efficient for short sequences but become roughly $2\times$ more efficient than KV-cache-optimized autoregressive models at longer sequences. The work highlights how architectural choices and sequence length together determine the sustainability of generative inference.

As Large Language Models (LLMs) continue to scale, their energy consumption during inference has become a critical concern. While Autoregressive (AR) models are the industry standard, Diffusion Language Models (DLLMs) have emerged as a promising alternative capable of parallel token generation. In this paper, we perform a comparative energy benchmark of diffusion models (LLaDA-8B, Dream-7B) against AR counterparts (Llama-3.1-8B, Qwen-2.5-7B). We analyze the trade-offs between model architecture, KV-cache optimization, and Joules-per-token efficiency. Our results show that at longer sequences (200--600 tokens), diffusion models achieve 2.5--2.7 J/token, approximately 2$\times$ more efficient than AR models with KV-cache (5.3--5.7 J/token). KV-cache provides substantial benefits for AR models at longer sequences (50--70\% energy reduction).
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cs.LG Irsyaad Rijwan, Liam Brydon, Aidan Jared et al. · Oct 14, 2026

Biodegradation reaction data are far scarcer than synthesis data, which limits neural predictors for environmental transformation products and pathways. This paper introduces enviGraph, a framework that generates roughly 777,000 synthetic parent–product pairs by applying inherited environmental transformation rules to xenobiotic seed structures, pretrains a graph-to-sequence model on these data, and fine-tunes on observed environmental reactions. The authors evaluate whether these rule-derived pretraining corpora outperform general-chemistry USPTO datasets for immediate product and multi-step pathway prediction across BBD, Soil, and Sludge benchmarks.

The scarcity of observed biodegradation reactions constrains the training of product and pathway predictors. We present enviGraph, a framework that generates and curates synthetic reaction data, uses these data to pretrain a graph-to-sequence predictor, and fine-tunes the predictor on observed environmental reactions for product and recursive pathway prediction. Applying inherited environmental transformation rules to structures from PubChem, NORMAN SusDat and EPA DSSTox, followed by curation, produces 776,851 canonical parent-product pairs for pretraining. We compare this dataset with three United States Patent and Trademark Office (USPTO) reaction datasets: USPTO-50K, USPTO-MIT and USPTO-Stereo. We evaluate enviGraph and the sequence-based enviFormer using ten folds split by pathway on the EAWAG Biocatalysis/Biodegradation Database (BBD), regulatory pesticide biodegradation data (Soil) and activated-sludge biodegradation data (Sludge). For both predictors, synthetic pretraining gives the highest BBD mean precision-recall area under the curve (PR-AUC) among the evaluated pretraining datasets for single-generation and multi-generation prediction. enviGraph achieves BBD single-generation PR-AUC of $0.202 \pm 0.050$ with synthetic pretraining, compared with $0.169 \pm 0.065$ for the retrospectively selected strongest USPTO condition, USPTO-Stereo (mean $\pm$ sample standard deviation across folds). Its exact BBD top-1 and top-5 accuracies with synthetic pretraining are 0.355 and 0.594. The strongest USPTO conditions give higher PR-AUC means than synthetic pretraining in most Soil and Sludge comparisons. enviGraph has higher Soil multi-generation PR-AUC means than enviFormer under each of the four main pretraining datasets, and with synthetic pretraining it also leads enviFormer on BBD single-generation PR-AUC and exact top-1 and top-5 accuracy.
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cs.LGcs.SYeess.SY Miguel Leiva-V\'elez, Nicolas Gaston-Rozado, Andrea Scorsoglio et al. · Oct 14, 2026

Planetary landing controllers learned via deep RL are usually randomized with independent disturbances, yet real mission perturbations are temporally correlated. This paper proposes adversarial RL where a second agent generates smooth, physically bounded disturbance sequences to stress-test a 3-DOF lunar lander, framing training as an asymmetric zero-sum game. A staged curriculum (nominal, stochastic, adversarial) aims to expose hidden failure modes that standard uncorrelated randomization misses. Early results suggest the adversarially hardened policy resists larger out-of-distribution perturbations better, though at some cost in low-disturbance accuracy and with limited statistical validation.

Deep reinforcement learning (DRL) policies for planetary landing and other aerospace guidance, navigation, and control tasks are commonly trained under randomized disturbances to improve robustness. However, typical stochastic perturbation sampling assumes independent variations, whereas real mission disturbances often exhibit spatial and temporal correlation and cannot be reproduced through independent random draws. This work investigates adversarial reinforcement learning to discover challenging off-nominal conditions. A secondary agent generates physically constrained perturbations that degrade the performance of a landing controller, forming an asymmetric sequential zero-sum game. Training proceeds in three stages: baseline controller learning, robustness enhancement with stochastic perturbations, and an iterative adversarial phase in which the controller and disturbance generator are alternately optimized. Preliminary experiments in a three-degree-of-freedom landing environment show that adversarial disturbances reveal vulnerabilities missed by conventional randomization and provide early indications that, with a more extensive training campaign, the approach can yield improved robustness and stronger generalization under previously unseen perturbation regimes.
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cs.LG Ilya O. Ryzhov · Oct 14, 2026

This paper tackles continuous global optimization when only noisy pairwise preferences are observed, a setting where standard Gaussian process regression breaks down because sign observations produce non-Gaussian posteriors. The core contribution is a fully sequential assumed-density-filtering scheme: after each comparison, the posterior is approximated by a Gaussian process via moment matching, enabling closed-form recursive updates of the mean and covariance. The authors pair this with a novel sampling policy called DOVE, which randomizes between a proposed pair and intermediate bridge pairs to control approximation drift, and they prove the first convergence rates for estimation error and simple regret under RKHS regularity conditions.

We study continuous global optimization problems in which the objective function cannot be directly evaluated; rather, we observe only which of two selected design points appears to perform better, subject to noise. Such comparisons complicate the use of Gaussian process regression because they yield non-Gaussian posteriors. We consider a fully sequential approximation, based on moment-matching, that yields a fast closed-form update of the metamodel's mean and covariance. We then propose DOVE, a fully sequential sampling policy that combines an information gain criterion with randomized sampling designed to control error accumulation. Under fairly standard regularity conditions, we prove convergence rates for both statistical error and expected simple regret that depend on kernel smoothness. To our knowledge, these are the first such rates for fully sequential approximate Bayesian inference in continuous global optimization.
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cs.LG Tao Yu, Zhongtian Luo, Yuchen Long et al. · Oct 14, 2026

LLM agents learn reusable skills from experience, but real-world noise can corrupt the rules they distill. This paper introduces RSE-Bench and RSEClaw, a benchmark and framework for evaluating skill self-evolution under ordinary, non-adversarial noise across four entry points: instructions, evidence, execution records, and outcome bindings. The central finding is that noisy learning retains only $25.5\%$–$42.1\%$ of the aggregate gains from clean evolution, and noise confined to learning records erodes performance as much as input-side perturbations. The work matters because it shows that benign deployment imperfections persist in agent memory and propagate to later tasks.

Large language model agents increasingly improve by distilling experience into reusable skills, but errors in that experience can persist in learned rules and affect later tasks. Existing evaluations largely examine clean learning or perturbations encountered after skills are frozen, leaving robustness during self-evolution insufficiently understood. We introduce RSE-Bench, to our knowledge the first benchmark for evaluating skill self-evolution under ordinary, non-adversarial noise. It spans four domains and six benchmarks, with controlled perturbations to instructions, environmental evidence, execution records, and outcome--record pairings that preserve the underlying tasks and native scoring rules. The protocol separates noise during learning from input-side noise at evaluation, testing frozen skill stores on held-out tasks. We also introduce \textsc{RSEClaw}, a method-agnostic framework supporting consistent noise injection and process diagnostics of actual exposure and skill updates. Across three methods and two backbones, noisy learning retains only $25.5\%$--$42.1\%$ of the aggregate gain achieved by clean self-evolution, depending on the noise type. Perturbations confined to execution records and outcome--record pairings cause average losses comparable to input-side noise, despite leaving the original executions and evaluations intact. Diagnostics further identify differences in candidate skill text that coexist with small changes in mean held-out performance.