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Friday 22 May

Machine Learning

Pure Exploration for a Good Policy in Reinforcement Learning with Bandit Feedback

Pure exploration in episodic Reinforcement Learning has primarily focused on Best Policy Identification (BPI), which seeks to identify a (near)-optimal policy with high confidence. Motivated by practical settings where a “good enough” policy suffices, we study an alternate objective of Good Policy Identification (GPI). For a given reward threshold $\mu_0$, GPI only requires identifying a policy with expected reward in an episode at least $\mu_0$ if such a policy exists (positive instance), or declaring None if no such policy exists (negative instance). We formalize GPI under the fixed-confidence setting. We require the output to be correct with probability $\geq 1-\delta$, and seek to minimize the expected sample complexity, which is the expected number of episodes explored for the output. We propose a novel algorithm BEE-GPI, and derive theoretically-grounded upper bounds on its sample complexity for positive and negative instances. Notably, for positive instances, the coefficient of $\log 1/\delta$ in our upper bound is $O(H^2/(V^* - \mu_0)^2)$, where $H$ is the episode length and $V^*$ is the optimal expected reward in an episode. The coefficient does not depend on the action and state space sizes otherwise, in sharp contrast to the sample complexity in BPI. We further establish lower bound results to show the near-optimality of BEE-GPI and the necessity of the $1/(V^* -\mu)^2$ term. Numerical experiments further validate the efficiency of our approach.
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Machine Learning · Cross-listed from cs.CL

Self-Improving In-Context Learning

We propose to improve in-context learning (ICL) by optimizing the continuous embeddings of a fixed few-shot prompt at test time. The key observation is that the log-probabilities a model assigns to its demonstrated outputs$\unicode{x2013}$available from a single forward pass without generating any tokens$\unicode{x2013}$provide a meaningful signal for how well the model has inferred the task from its demonstrations. We formalize this signal as a bounded, self-supervised confidence proxy and maximize it via zeroth-order optimization over the prompt embeddings, yielding a test-time calibration procedure. The approach requires no finetuning, no token generation, no predefined label set, and no external data, making it equally applicable to both classification and free-form generation tasks. Across a comprehensive suite of ICL tasks, the proposed calibration consistently matches or improves upon the base model and outperforms classification-specific baselines on most tasks. The statistically significant correlation between proxy improvement and downstream accuracy gain confirms that the proposed proxy encodes a reliable optimization signal for in-context learning.
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Machine Learning

Understanding and Improving Noisy Embedding Techniques in Instruction Finetuning

Recent advancements in instructional fine-tuning have injected noise into embeddings, with NEFTune (Jain et al., 2024) setting benchmarks using uniform noise. Despite NEFTune's empirical findings that uniform noise outperforms Gaussian noise, the reasons for this remain unclear. This paper aims to clarify this by offering a thorough analysis, both theoretical and empirical, indicating comparable performance among these noise types. Additionally, we introduce a new fine-tuning method for language models, utilizing symmetric noise in embeddings. This method aims to enhance the model's function by more stringently regulating its local curvature, demonstrating superior performance over the current method, NEFTune. When fine-tuning the LLaMA-2-7B model using Alpaca, standard techniques yield a 29.79% score on AlpacaEval. However, our approach, SymNoise, increases this score significantly to 69.04%, using symmetric noisy embeddings. This is a 6.7% improvement over the state-of-the-art method, NEFTune (64.69%). Furthermore, when tested on various models and stronger baseline instruction datasets, such as Evol-Instruct, ShareGPT, OpenPlatypus, SymNoise consistently outperforms NEFTune. The current literature, including NEFTune, has underscored the importance of more in-depth research into the application of noise-based strategies in the fine-tuning of language models. Our approach, SymNoise, is another significant step towards this direction, showing notable improvement over the existing state-of-the-art method.
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Machine Learning · Cross-listed from cs.CL

Positional Failures in Long-Context LLMs: A Blind Spot in Reasoning Benchmarks

Position-controlled evaluation is standard for retrieval tasks such as Needle-in-a-Haystack and RULER, but mainstream reasoning benchmarks do not control positional placement of target tasks in long contexts. We audit 11 long-context benchmarks and find none jointly controls task position, filler content, and context length for reasoning. An audit of four flagship long-context releases finds no main result-table entry for NIAH, RULER, or LongBench-family benchmarks, while agentic and coding benchmarks appear in main result-tables across all four. We propose Context Rot Evaluation (CRE), a controlled framework varying all three factors, and evaluate nine LLMs on GSM8K and ARC-Challenge across two rounds: an initial five-model set and four newer vendor releases. Models can drop sharply when the target task moves from end to middle, and the drop grows worse with context length for vulnerable models. MiMo-v2-Flash drops 88pp at 64K under with_solutions filler (middle accuracy 8%). Newer releases show smaller drops: at 64K, three of four stay within +/-6pp of end-position accuracy; MiMo-V2.5-Pro narrows the MiMo-v2-Flash 88pp drop to 32pp. Under questions_only_v2 filler, middle-position drops persist across all four (range -16pp to -56pp across 8K, 32K, 64K). At 8K, a diagnostic probe adding a target-task copy at the end brings middle accuracy within +/-4pp of end baseline across all nine models, consistent with a positional explanation. In the initial five-model set, 76% of middle-position errors match surrounding filler text versus 22% at the end position, consistent with filler-answer interference as a dominant error mode. These results expose a structural evaluation gap in current reasoning benchmark design and vendor evaluation practice: positional vulnerabilities that grow with context length cannot be measured when task position is not controlled.
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All authors Chuyifei Zhang, Hongyu Cui, Xiaowen Huang, Jitao Sang

Machine Learning · Cross-listed from cs.CR

PoisonForge: Task-Level Targeted Poisoning Benchmark for Instruction-Tuned LLMs

When practitioners fine-tune LLMs on unvetted datasets, an adversary can exploit the data supply chain through task-level poisoning: inserting a small number of crafted instruction-response pairs that cause the model to embed attacker-specified entities, such as a country, in outputs for a targeted task family while behaving normally elsewhere. We introduce PoisonForge, a benchmark that parameterizes this threat along four dimensions (bias type, poisoning mode, appearance count, and target output length) and evaluates 12 open-weight models (from 2B to 32B parameters) across five families under a primarily 1% poison budget. With only 10 poisoned examples among 1,000 fine-tuning examples, 11 of 12 models exceed a 70% attack success rate (ASR) in their most vulnerable configuration. Meanwhile, unintended leakage to non-target tasks remains below 0.5%, and models perform well on standard benchmarks. We analyze in detail the factors contributing to attack success. We observe that multiple appearances of an entity increase the ASR, the optimal poisoning mode depends on the semantic structure of the target entity, and ASR drops monotonically with the task output length. A correlation analysis and risk prediction model confirm that poisoning design choices, rather than model scale, are the primary causes of attack success, and that these patterns generalize to predict attack success on new tasks. We release all configurations, pipelines, and analysis code to support reproducible comparisons.
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All authors Luze Sun, Anshuman Suri, Harsh Chaudhari, Cristina Nita-Rotaru, Alina Oprea

Machine Learning · Cross-listed from cs.CR

What Does the Server See? Understanding Privacy Leakage from Large Language Models in Split Inference

The deployment of large language models (LLMs) on resource-constrained devices remains challenging, spurring interest in split inference, where models are partitioned between client and server to reduce computational burden and enhance privacy by transmitting only intermediate activations. However, the privacy-preserving capabilities of split inference, particularly in the context of LLMs, have not been exhaustively investigated. To fill this gap, we introduce ActInv, which solves an intermediate activation matching problem to reconstruct the client's input. Extensive evaluations demonstrate that ActInv achieves high-fidelity reconstructions, even in the presence of common perturbation-based defenses such as Gaussian noise injection and activation sparsification. To systematically understand this vulnerability, we develop Perturbation Amplification Factor (PAF), a metric for quantifying a layer's inherent resistance to reconstruction. Our analysis reveals that privacy vulnerability is not uniform across layers, with some layers being highly susceptible to leakage while others offer natural resistance. Furthermore, we demonstrate that defense effectiveness can be significantly improved by calibrating perturbation directions to maximize reconstruction error during backpropagation. Building on these insights, we design PriPert and conduct comprehensive evaluations, covering privacy, utility, and computational overhead, to demonstrate its effectiveness.
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All authors Mingyuan Fan, Yu Liu, Fuyi Wang, Cen Chen

Machine Learning

Any-Dimensional Invariant Universality

Several machine learning models are defined for inputs of any size, such as graphs with different numbers of nodes and point clouds containing varying numbers of points. The universality properties of such any-dimensional models remain poorly understood, as universality is traditionally studied for models accepting inputs of a fixed size, defined on a compact subset of their domain. In sharp contrast, any-dimensional models can be viewed as sequences of functions defined on growing-sized inputs, and it is not clear in which sense they can be universal. We develop a systematic approach to establish any-dimensional universality, by identifying any-dimensional functions with a unique function taking inputs in a suitable infinite-dimensional limit space containing inputs of all finite sizes as well as their limits. Using the symmetries of these inputs and relations between inputs of different sizes, we show that this limit space admits a natural topology with rich families of compact sets on which any-dimensional universality can be established. We illustrate our approach by showing that several existing architectures fail to be universal, and we propose simple modifications that restore universality.
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Machine Learning

Infra-Bayesian Reinforcement Learning Agents Outperform Classical RL For Worst-Case Robustness

Classical reinforcement learning assumes the agent interacts with a fixed environment whose behavior does not depend on the agent's policy. This assumption breaks down in non-realizable settings where other actors might anticipate the agent's behavior, including environments crucial to AI safety, where the agent interacts with predictors, humans, other AI agents, and institutions. In such settings, the agent's model class fails to capture the world in which it operates. Under such misspecification, classical Bayesian methods can produce confidently wrong posteriors, unreliable decisions, and unbounded regret, as realizability fails to obtain. Infra-Bayesianism is a decision-theoretic framework that addresses these failures by distinguishing ordinary probabilistic uncertainty, where priors can be reasonably chosen, from Knightian uncertainty, where no grounds exist for the construction of such a prior. It does so by evaluating actions on their worst-case outcomes, rather than from posterior expectations or weighted averaging. We present the first proof-of-concept implementation of an infra-Bayesian reinforcement learning architecture for finite-outcome stateless decision problems. Our agent maintains a set of imprecise hypotheses, updates them using infra-Bayesian conditioning, and selects actions by maximizing worst-case expected value. We apply this implementation of the infra-Bayesian maximin decision process to an environment with Knightian uncertainty, and demonstrate a lower worst-case regret as compared to classical reinforcement learning agents. We also investigate Newcomb's problem and show that the infra-Bayesian agent picks the optimal strategy, outperforming classical decision theory agents. Our results provide a step towards reinforcement learning agents that remain robust under model misspecification and policy-dependent uncertainty.
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All authors Manish Aryal, Faiyaz Azam, Agnivo Banerjee, Syed Mahir Ahamed, Sai Sidhanth Manoharan Jayanthi, Allegra Laro, Clément Legentilhomme, Andrew Lin, Florian Lorkowski, Marina Pérez del Valle, Radman Rakhshandehroo, Patric Rommel, Emanuel Ruzak, Nathan Theng, Paul Yushin Rapoport

Machine Learning · Cross-listed from stat.ML

Operationalizing Individual Fairness via Gradient Descent and Bradley-Terry Models

Individual fairness, the notion that "similar individuals should be treated similarly," provides a strong and flexible fairness guarantee for algorithmic decision makers. However, a barrier to implementing individual fairness in practice is the difficulty of learning the similarity metric over individuals. In this work, we present an algorithm for learning a Mahalanobis similarity metric from triplet queries of the form "is individual $i$ more similar to individual $j$ or $k$?" We work in the standard Bradley-Terry model for pairwise comparisons. Our algorithm consists of a spectral initialization step followed by gradient descent. We provide extensive theoretical guarantees on our algorithm, showing that it converges quickly to the ground truth metric despite the non-convexity of the loss in our model. Because our focus is on fairness, we also show that individual fairness with respect to an estimated metric is sufficient to achieve similar fairness with respect to the true metric. We also discuss potential applications of our work to AI model tuning. Finally, we present experimental results that demonstrate the convergence of our algorithm and the fairness performance of downstream fair predictors trained on our estimated metric.
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All authors Conlan Olson, Linjun Zhang, Zhun Deng, Pragya Sur

Machine Learning

CALAD: Channel-Aware contrastive Learning for multivariate time series Anomaly Detection

Multivariate time series anomaly detection has become increasingly important in real-world applications, where labeled data are often scarce. Many existing approaches rely on unsupervised learning to model normal patterns, but they often treat all channels equally. This design can dilute anomaly-relevant signals, since not all channels contribute equally to anomaly detection. In this paper, we propose CALAD, a channel-aware contrastive learning framework for multivariate time series anomaly detection. CALAD governs the construction of contrastive samples using estimated channel relevance, allowing the learning process to reflect anomaly semantics rather than generic similarity. Channel relevance is estimated from reconstruction errors of a transformer-based autoencoder and is used to distinguish channels that are more influential to anomalous behaviors. Using this information, we design a channel-wise augmentation strategy in which positive and negative samples are constructed based on whether anomaly-relevant channels are preserved or perturbed. This encourages invariance to changes in irrelevant channels while being sensitive to changes in anomaly-relevant channels. Furthermore, CALAD combines contrastive learning and an auxiliary reconstruction head, allowing the model to learn discriminative representations while retaining normal structures. Experiments on multiple real-world datasets shows that CALAD consistently outperforms existing methods, particularly under distribution shift scenarios. We provide the code for reproducibility at https://github.com/hirundo1218/CALAD
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Machine Learning · Cross-listed from quant-ph

Classical State Preparation for Variational Quantum Algorithms via Reinforcement Learning

Variational Quantum Algorithms (VQAs) potentially offer a pathway to practical quantum advantage, but their optimization is heavily hindered by barren plateaus and numerous local minima. While classically simulable Clifford circuits can warm-start VQAs to accelerate convergence, existing heuristic-based initialization methods struggle to scale within vast combinatorial search spaces. We address this bottleneck with CRiSP (a Clifford Reinforcement Learning agent for State Preparation), which casts Clifford prefix selection as a sequential decision-making problem. CRiSP utilizes Neural-Guided Monte Carlo Tree Search, driven by a Transformer-based policy trained via self-play, to insert learned Clifford gates before fixed parameterized rotations. This enables the construction of high-quality initial states entirely through polynomial-time classical stabilizer simulation. By integrating a curriculum learning strategy that progressively expands the search horizon, the agent efficiently scales to deep circuits. Evaluated on QAOA benchmarks of up to $22$ qubits and $1{,}370$ parameters, CRiSP outperforms state-of-the-art Clifford initialization methods by a mean of $3.19\times$ (max $45.02\times$) in average energy accuracy and $2.41\times$ (max $16.01\times$) in best-achieved energy accuracy. Assessments on VQE tasks further demonstrate the framework's robustness and generalizability.
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Machine Learning

Archimedean Copula Inference via Taylor-Mode AD

No existing nested Archimedean copula tool handles all three of (a) arbitrary per-variable (right-)censoring in survival analysis, (b) arbitrary nesting trees, and (c) exact parameter gradients. Existing implementations handle only bivariate problems, low dimensional (i.e., $d \leq 10$) cases, two layers of nesting, or only hand-derived copula nestings. We present acopula, a JAX-native framework that, given any Archimedean generator – classical or neural – evaluates exact nested-copula likelihoods and parameter gradients under arbitrary censoring masks in polynomial time. The mechanism is polynomial powering of Taylor-mode automatic differentiation output, which replaces per-family hand-derived partial Bell polynomial tables with a single differentiable computation that any user-defined generator can drive. We conduct extensive simulations to verify the correctness of acopula. We then demonstrate (a) per-variable censoring on $85{,}229$ MIMIC-IV ICU admissions in high dimensions with $d{=}53$, fit by both classical Archimedean families and nested neural Archimedean copulas; (b) an 11-sector hierarchical model on S&P~500 daily returns at $d{=}98$; (c) family-agnostic censored MLE across ten families, five of them with no prior implementation, on a retinopathy study; and (d) a ${\sim}650\times$ per-density speedup over R's nacLL at $d{=}35$, scaling quadratically to $d{=}8{,}000$.
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Machine Learning

When Determinants Are Not Enough: Private Rare Switching

In this note, I would like to share a small research moment where Codex helped me find the right way to adapt rare switching to the private setting. The standard determinant-based update rule in linear bandits and RL works beautifully because the design matrix grows monotonically. But once Gaussian noise is added for privacy, this monotonicity can fail, and the usual analysis no longer goes through. The key reason is that determinant growth controls volume, while regret analysis needs control of the worst direction. To address this, Codex comes up with a different rare-switching rule based on the generalized Rayleigh quotient, which restores logarithmic policy updates and the desired confidence-width comparison up to a constant factor. I present my manually clean-up version of the proof here as well as some personal reflection on this example.
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Machine Learning · Cross-listed from cs.CV

Exploiting Longitudinal Context in Clinician-Verified Interactive Lesion Tracking

Tracking tumor lesions across serial CT scans is essential for oncological response assessment. Existing automated methods face a fundamental trade-off: end-to-end trackers achieve high automation but offer no opportunity to correct silent tracking failures, while decoupled registration-segmentation pipelines permit user verification yet discard the lesion's prior appearance, limiting accuracy in ambiguous cases. In this work, we propose a Verified Tracking paradigm: a clinician verifies a registration-proposed prompt, which the model leverages alongside the baseline lesion appearance to resolve segmentation ambiguities. We present a unified framework combining early spatial prompt fusion with latent temporal difference weighting for longitudinally-informed segmentation. To address data scarcity, we leverage large-scale synthetic pretraining, proving essential for exploiting longitudinal context, improving performance by up to 4.5 Dice points over training from scratch. Our approach secured first place in the MICCAI autoPET IV challenge. We further curate and release PanTrack, a new longitudinal pancreatic cancer benchmark, to assess out-of-distribution generalization. Experiments show that our model outperforms prior work in both fully automatic and the proposed verified tracking setting offering a clinically safe middle ground between automation and control. Code, model and dataset will be released at https://github.com/MIC-DKFZ/LongiSeg
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All authors Yannick Kirchhoff, Maximilian Rokuss, Daniel Philipp Mertens, David Füller, Benjamin Hamm, Andreas Schreyer, Oliver Ritter, Klaus Maier-Hein

Machine Learning

Robust OT-Guided Generative Residual Domain Adaptation for Bike-Sharing Demand Prediction under Temporal Domain Shift

Bike-sharing models trained on historical station-hour data may degrade when deployed in later years because travel patterns change over time. This paper studies March Citi Bike demand prediction from 2021 to 2026 as a temporal domain adaptation problem and proposes Gen-ROTDA, a robust optimal transport-guided residual domain adaptation framework. The method fits a target-domain station-time anchor with a small labeled target subset, transfers residual rather than raw demand, applies a deterministic label-preserving residual feature generator, and trims high-cost transport matches before training the final residual predictor. Experiments compare Gen-ROTDA with anchor-only, source-only, target-only, fine-tuning, MMD adaptation, Sinkhorn OTDA, ROTDA, and Gen-OTDA. Gen-ROTDA achieves the lowest MAE on the main 2025 to 2026 task and is the best OT-family method on average across multi-year tasks, although fine-tuning and MMD adaptation remain strong overall baselines. Under abnormal target-unlabeled records, Gen-ROTDA is much more stable than non-robust OT variants, suggesting that robust transport is useful for noisy temporal transfer in bike-sharing demand prediction.
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Thursday 21 May

Machine Learning · Cross-listed from cs.CV

STATERA: Hidden Mass Estimation via Zero-Shot Sim-to-Real Kinematics using Frozen Temporal Tubelets

Vision models pretrained for frame-level appearance often struggle to infer hidden physical properties from motion. We study center-of-mass (CoM) localization for opaque, asymmetric rigid bodies from short monocular videos, where surface cues and point tracking are unreliable under self-occlusion. We propose STATERA, which adapts a pretrained video backbone (V-JEPA) with mostly frozen weights and a lightweight temporal tubelet mixer to predict per-frame CoM heatmaps and trajectories. To support this task, we introduce the HiddenMass Benchmark, comprising 50K MuJoCo trajectories and a 63-sequence real-world test set with physically calibrated CoM ground truth. In simulation, STATERA-50K-Sigma improves normalized CoM error from 41.7% (DINOv2) to 25.2%. In zero-shot sim-to-real transfer, we observe a fundamental trade-off in supervision: phase-aware targets can induce bimodal predictions, while phase-agnostic targets can collapse toward statistically safe centroids. Nevertheless, our phase-aware STATERA-50K-Crescent is the only evaluated method that demonstrates consistent movement toward the true hidden offset. While this leads to a monocular vector overshoot artifact that marginally increases absolute Euclidean error compared to a static geometric centroid, it improves physics capture from 2.6% to 41.0%. These results suggest that frozen temporal representations can better separate inertial dynamics from visual geometry for hidden-parameter estimation.
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Machine Learning · Cross-listed from cs.AI

When to Communicate: Belief Distributions and KL Divergence for Principled Gating in Multi-Agent RL

Effective communication in multi-agent reinforcement learning requires agents to decide not only what to communicate, but when? Existing approaches either communicate at every timestep or learn a binary gate through REINFORCE policy gradients \cite{singh2019}, a high-variance signal that produces unstable and uninterpretable gating behavior. I propose a principled alternative: agents communicate only when the KL divergence between their learned belief distributions exceeds a fixed threshold. Each agent maintains a belief distribution over a latent world state computed as a softmax over its LSTM hidden state, and communicates only when belief disagreement is large enough to justify information exchange. I evaluate this approach on the Predator-Prey benchmark from IC3Net \cite{singh2019} across two environment sizes with 5 seeds each, and on MPE simple\_spread \cite{lowe2017}, comparing against IC3Net, CommNet, and an independent controller. On PP 10$\times$10, IC3Net outperforms KL-belief at all thresholds. On the harder PP 20$\times$20, a threshold ablation over $\varepsilon \in \{0.1, 0.3, 0.5, 1.0\}$ reveals an inverted U-shape: $\varepsilon=0.5$ achieves 73.84 average steps and 42% success rate versus IC3Net's 75.31 steps and 31%, a gap of 1.47 steps and 11 percentage points with tighter seed variance. On MPE, the belief head improves mean reward by 12 points and reduces variance by 26$\times$ even when gating is inactive, suggesting two orthogonal contributions: principled gating when beliefs can converge, and improved latent representations that benefit coordination regardless.
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Machine Learning · Cross-listed from eess.SP

CLSP-REQA: A Real-Time Quality-Aware Closed-Loop Seizure Prediction Framework with Mamba-BiLSTM and Confidence-Gated Intervention

Reliable seizure prediction is a prerequisite for closed-loop neurostimulation therapy, yet existing methods rarely account for the variability in EEG signal quality encountered in real-world deployment, and the overwhelming majority adopt non-strict evaluation protocols that overestimate generalisation performance. We propose CLSP-REQA (Closed-Loop Seizure Prediction with Real-time EEG Quality Assessment), a unified framework that embeds a lightweight signal quality estimator directly within the prediction pipeline. A Real-time EEG Quality Assessment (REQA) module runs in parallel with a Mamba-BiLSTM backbone, producing a scalar quality score q in [0,1] that modulates output confidence through a tiered non-linear fusion function (ECLO). Under strict cross-patient evaluation on the CHB-MIT Scalp EEG Database (n = 23 subjects, 198 seizures), CLSP-REQA achieves an AUC-ROC of 0.7426 +- 0.0199, outperforming the unadapted cross-patient baseline of 0.69 reported by Jemal et al., using only 16 EEG channels compared to 23 in prior work, and without requiring any target-patient data or domain adaptation. On the SIENA Scalp EEG Database (n = 14 subjects, 47 seizures), CLSP-REQA achieves AUC 0.7012 +- 0.0249, substantially surpassing the best domain-adapted cross-patient result of 0.61 on the same dataset, demonstrating strong cross-dataset generalisation. The framework outputs a structured four-tuple (p, q, c, Phi_SHAP) directly compatible with closed-loop neurostimulator interfaces.
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All authors Mufeng Chen, Qi Wu, Bingchao Huang, Xiwen Lai, Zekai Chen, Xinge Ouyang, Quansheng Ren

Machine Learning · Cross-listed from cs.NE

Rare Events, Real Signals: Functional Ensembles as Units of Computation in Deep Spiking Networks

We investigate how internal representations emerge across hierarchical processing systems by introducing a neuroscience-inspired framework for analyzing deep spiking neural networks (SNN) through the lens of functional connectivity. Drawing on concepts from systems neuroscience and information theory, we form the first-order functionally-connected (1FC) group of a neuron based on its statistically significant pairwise correlations with neurons from the previous layer of a trained SNN architecture. We then track its response properties during inference under various conditions. Our analysis shows that several principles of functional connectivity previously observed in biological cortex are preserved in spiking ResNet architectures. These 1FC ensembles display interesting properties: their aggregate cofiring reliably predicts downstream neuronal responses through a robust, ReLU-like input-output relationship, whose gain scales systematically with ensemble size. Reliable encoding of the presented class emerges only during high 1FC cofiring events, which themselves occur infrequently, indicating that informative representations are concentrated in rare but highly coordinated activity patterns. Under uniform random noise or adversarial perturbations, these response profiles are disrupted, particularly in early and intermediate layers. This enables a targeted high-resolution interrogation at specific nodes and pathways. We showed that the functional connectivity structure is shaped by learning and this structure breaks under weight permutation. These establish 1FC ensembles as a functionally meaningful substrate for input encoding and information transfer, with potential implications in designing targeted fine-grained diagnostics on the information flow.
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All authors Aditi Aravind, Konstantinos Ladakis, Mario Alexios Savaglio, Stelios M. Smirnakis, Maria Papadopouli

Machine Learning

Self-Play Reinforcement Learning under Imperfect Information in Big 2

Imperfect-information multiplayer games test whether agents can act under hidden information, sparse rewards, and non-stationary opponents. We study these challenges in Big 2, a four-player imperfect-information card game. We develop a self-play RL framework for Big 2 that enables controlled comparisons between policy-gradient and value-approximating agents. Under a common environment, input representation, training budget, and evaluation protocol, PPO outperforms Monte Carlo Q approximation, SARSA, and Q-learning against random, greedy, and heuristic Big 2 opponents. We further find that moderate entropy regularization improves PPO by preventing the policy from becoming overly deterministic, and that current-policy self-play provides a stronger finite-budget curriculum than checkpoint self-play or fixed-opponent training. Together, these results show that Big 2 is a useful controlled setting for studying deep RL under imperfect information, multiplayer interaction, delayed rewards, and variable action sets.
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Machine Learning

Molecular Lead Optimization via Agentic Tool Planning

Drug discovery is a lengthy and resource-intensive process composed of multiple stages. Among these stages, lead optimization plays a critical role in transforming early hit compounds into viable drug candidates. This stage requires improving ADMET-related properties through subtle structural refinement while preserving key molecular substructures responsible for binding affinity to disease targets. Recent advances in artificial intelligence have shown promise in accelerating various aspects of drug discovery; however, most existing approaches to lead optimization rely on one-step molecular optimization, which fail to account for the long-term consequences of sequential design decisions. To address this limitation, we propose TRACE, a trajectory-aware, LLM-reasoning agent for molecular lead optimization that formulates tool selection as a sequential decision-making problem over action trajectories. Given a lead molecule and an optimization objective, TRACE makes trajectory-aware decisions over molecular optimization tools, enabling forward-looking refinement under structural constraints. Experiments on multiple ADMET optimization tasks show that our agent achieves higher optimization success, larger property improvements, and higher validity, while preserving molecular similarity compared to baseline models.
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All authors Lingxiao Li, Haobo Zhang, Ruohao Fan, Bin Chen, Jiayu Zhou

Machine Learning · Cross-listed from cond-mat.str-el

Comment on "Spin-1/2 Kagome Heisenberg Antiferromagnet: Machine Learning Discovery of the Spinon Pair-Density-Wave Ground State"

A recent article [Phys. Rev. X 15, 011047 (2025)] utilizes group-equivariant convolutional neural networks to study the ground state of the kagome Heisenberg antiferromagnet. On the largest finite-size cluster studied to date ($N=108$), the authors report variational energies significantly lower than other numerical methods, including state-of-the-art density matrix renormalization group (DMRG) calculations. In contrast to previous results suggesting a possible spin-liquid ground state, the authors observe a spinon pair-density-wave ground state. We find that: (i) the reported low energies are artifacts of broken ergodicity in the Metropolis–Hastings sampling, since the single-spin-flip update rule utilized by the authors effectively freezes the Markov chains; and (ii) when ergodic sampling is enforced via spin-exchange updates, the neural network converges to energies significantly higher than existing DMRG results, calling the paper's claims into question.
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All authors Helia Kamal, Dominik Kufel, DinhDuy Vu, Chris R. Laumann, Norman Y. Yao

Machine Learning

Mechanistic origins of catastrophic forgetting: why RL preserves circuits better than SFT?

Fine-tuning large language models (LLMs) frequently induces catastrophic forgetting of prior capabilities. Recent work has shown that reinforcement learning (RL) retains prior capabilities more effectively than supervised fine-tuning (SFT), attributing this to policy-gradient updates remaining closer to the base policy \cite{shenfeld2025rl}. We extend this behavioral account to the mechanistic level and ask whether RL's advantage is mirrored by stronger preservation of internal computational circuits. We introduce differential circuit vulnerability, a head-level measure of how much a circuit degrades under fine-tuning, and use it to compare RL and SFT on Qwen2.5-3B-Instruct adapted to scientific question-answering. We find a clear mechanistic trade-off: SFT adapts more rapidly to the target task but produces substantially greater circuit disruption and forgetting of prior capabilities, whereas RL preserves a larger fraction of the base circuit at the cost of slower task adaptation. These findings suggest that circuit preservation may help explain why RL is more robust to catastrophic forgetting. We released our code here: https://github.com/rl-sft-circuit-research/differential-circuit-vulnerability.
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All authors Jeanmely Rojas Nunez, Viraj Sawant, Nathan Allen, Nomgondalai Amgalanbaatar, Yannis Zongo, Vasu Sharma, Maheep Chaudhary

Machine Learning

$E^3$-Agent: An Executable and Evolving Agent for Resource Management of Edge Generative Inference

Edge deployments of generative inference increasingly face two practical realities: per-device per-model performance is often unknown at deployment time, and it is non-stationary due to user-driven semantic events, background load, and device churn. Consequently, a resource manager that is tuned offline under a fixed regime can become brittle and expensive to maintain. This paper presents $E^3$-Agent, an executable and evolving agent for edge artificial intelligence generated content (AIGC) resource management. $E^3$-Agent separates a fast-path router that makes millisecond-level dispatch decisions from a slow-path, event-driven large language model (LLM) meta-controller that mitigates regime shifts through a small, explicit control surface exposed via a tool interface, including risk gating, router configuration, and rapid performance calibration. The agent learns online from execution feedback and continuously adapts to unknown and time-varying service-time mappings. We evaluate $E^3$-Agent in a discrete-event simulator driven by MLPerf-derived device-model measurement priors, covering cold-start warmup and three dynamic regimes: semantic dynamics, device churn, and hidden drift. Across the dynamic scenarios, $E^3$-Agent reduces average latency by 65%-73% compared to the best static baseline, stays within 7%-10% of an online full-information Oracle used for evaluation, and effectively suppresses stutter rate under semantic degradation.
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All authors Rui Bao, Yaping Sun, Zhiyong Chen, Feng Yang, Meixia Tao, Nan Li, Wenjun Zhang

Machine Learning

SilIF: Silhouette-Augmented Isolation Forest for Unsupervised Transaction Fraud Detection

Unsupervised anomaly detection is widely used in transaction fraud detection where labels are scarce. Isolation Forest (IF) is among the most popular classical methods due to its scalability and ease of deployment. We propose SilIF, an augmentation of Isolation Forest that adds a silhouette-based scoring layer computed in a representation space induced by the trees of the forest. For each point, we extract a vector of per-tree path lengths, cluster these "fingerprints" into structural groups, and compute a silhouette score that measures how well the point fits its assigned group versus the nearest alternative. The silhouette signal is combined with the base IF score via a single hyperparameter alpha. On the IEEE-CIS Fraud Detection benchmark (~590K transactions, 3.5% fraud), SilIF with alpha=1.0 improves over plain Isolation Forest by +0.0080 AUC-PR on average across five seeds, with SilIF winning on all five seeds (paired t-test p=0.046). We also report results on a synthetic credit-card dataset (Sparkov) where the silhouette augmentation does not improve over plain IF, and we characterize the conditions that distinguish the two outcomes. The paper presents SilIF as a tunable, easy-to-deploy enhancement to Isolation Forest with honest reporting of when it helps and when it does not. Code at https://github.com/venkat15vk/silif-anomaly-detection.
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Machine Learning · Cross-listed from cs.CL

Pretraining Data Exposure in Large Language Models: A Survey of Membership Inference, Data Contamination, and Security Implications

Large Language Models (LLMs) have become the predominant paradigm in NLP, advancing both research and industry. As model sizes and pretraining data grow, concerns about Pretraining Data Exposure (PDE) increase due to the scale and opacity of training datasets. PDE refers to determining whether specific data appeared in an LLM's pretraining corpus. It is critical for ensuring evaluation integrity and protecting privacy, intersecting two key areas: data contamination and membership inference. Though conceptually related, these areas have often been studied in isolation. This paper offers the first unified survey of both under the PDE framework. We formalize PDE across exposure levels, review attack and defense methods, synthesize empirical findings, and highlight open challenges and future research directions.
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Machine Learning

Mixture of Complementary Agents for Robust LLM Ensemble

Multi-AI collaboration, such as ensembling or debating large language models (LLMs), is a promising paradigm for aggregating information and boosting performance. A foundational step in these pipelines is to feed the responses of several proposer LLMs into a summarizer LLM, which synthesizes a better answer. However, choosing which proposers to include is non-trivial. Existing approaches primarily focus either on accuracy (picking the strongest models) or diversity (ensuring variety), and often overlook the interactions among proposers and with the summarizer. We reframe proposer selection as a combinatorial selection problem akin to feature selection, where the value of an LLM lies in its complementarity with others. However, directly applying standard feature-selection algorithms is impractical in the LLM setting due to prohibitive time complexity. Motivated by this limitation, we explore an extensive range of computationally feasible, greedy-style selection algorithms that assess complementarity using a small labeled set. Our experiments validate complementarity as a guiding principle for proposer selection and identify methods that achieve the best performance-cost trade-offs in practice.
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All authors Yichi Zhang, Kevin Lu, Yuang Zhang, Jie Gao, Lirong Xia, Fang-Yi Yu

Machine Learning

A Large-Scale Dataset and Benchmark: Do Protein-Ligand Models Learn Binding Sites or Just Binding Likelihood?

Protein-ligand modeling underpins computational drug discovery and molecular design. Existing protein-ligand benchmarks typically evaluate whether a protein and ligand interact and how strongly they bind, through tasks such as binary binding prediction and affinity regression. However, these evaluations provide limited evidence of whether models can localize binding sites or identify the non-covalent interactions underlying molecular recognition. To address this gap, we introduce InteractBind, a large-scale protein-ligand dataset comprising approximately 100k protein-ligand pairs, together with a benchmark for fine-grained evaluation. The core fine-grained task is that of binding-site localization, which uses protein-residue and ligand-atom interaction maps spanning six major types of non-covalent interactions to assess whether model-derived interaction maps localize binding sites. InteractBind further includes binding affinity and protein similarity-controlled splits to support realistic generalization assessment. Using InteractBind, we evaluate eight existing sequence-based and interaction-aware models, assessing binary binding prediction and binding-site localization. Results reveal limited binding-site localization despite strong binary binding prediction, with marked variation across non-covalent interaction types. Overall, InteractBind establishes a benchmark paradigm that encourages the development of more interpretable and physically grounded protein-ligand models.
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All authors Zhaohan Meng, Zhen Bai, Ke Yuan, Iadh Ounis, Zaiqiao Meng, Hao Xu, Joseph Loscalzo

Machine Learning

LLM-AutoSciLab: Closed-Loop Scientific Discovery via Active Experimentation with LLMs

Scientific discovery is a closed-loop process in which hypotheses guide data acquisition and observations refine the hypothesis space. Yet most approaches reduce discovery to supervised learning over fixed datasets, where limited observations can support multiple plausible mechanisms that fit locally but fail to generalize. Thus, the key challenge is selecting informative observations to resolve uncertainty, shifting the focus from static inference to adaptive data acquisition. To address this, we propose LLM-AutoSciLab, a closed-loop framework that couples hypothesis generation with hypothesis-conditioned experiment selection and mechanism refinement. Rather than fitting models to passively collected data, LLM-AutoSciLab iteratively proposes plausible hypotheses, selects informative experiments to distinguish or refine them, and updates its state using the resulting evidence. To evaluate dynamic, closed-loop scientific discovery with active data acquisition, we introduce ActiveSciBench, comprising two datasets: ActiveSciBench-Chem with 57 enzyme-kinetics tasks and ActiveSciBench-GRN with 45 gene-regulatory-network tasks. These datasets model discovery as a budget-constrained process requiring adaptive experiment design, variable selection, and recovery of true mechanisms. Across NewtonBench, ActiveSciBench-Chem, and ActiveSciBench-GRN, LLM-AutoSciLab outperforms prior methods, achieving 67.6% and 35.1% symbolic accuracy on NewtonBench and ActiveSciBench-Chem, respectively, and 31.1% exact graph recovery on ActiveSciBench-GRN. Moreover, hypothesis-guided experimentation is 2-5x more sample-efficient than the strongest competing baselines. Code and data are available at: https://github.com/scientific-discovery/LLM-AutoSciLab
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All authors Sanchit Kabra, Nikhil Abhyankar, Saaketh Desai, Prasad Iyer, Chandan K Reddy

Machine Learning

Hidden-State Privacy Has an Empty Middle

Of $1{,}536$ Gaussian release covariances we tested for single-layer hidden-state privacy, zero achieve both moderate utility and moderate privacy against an adaptive retrieval attacker. We prove a complementary Fisher-ball lower bound: every full-rank Gaussian release at $O(1)$ Fisher utility admits a direction whose Mahalanobis signal grows linearly in hidden width, ruling out uniform Gaussian safety in the class and matching the empirical empty middle. The diagonal inverse-Fisher release $\Sigma^\star_{\mathrm{diag}}(\mathcal{K}) = (2\mathcal{K}/d)\,\mathrm{diag}(1/F_{ii})$ is the unique minimax-optimal diagonal mechanism at first-order KL budget $\mathcal{K}$ and the only release with worst-attacker top-1 $\le 0.001$ at every point of a 32 model-layer grid, but it sits on a privacy/utility edge rather than filling the middle. A generalized-eigen mechanism reaching $13\times$ Pareto reduction under Euclidean retrieval collapses to $100\%$ top-1 under the adaptive Mahalanobis attacker, and a full-trajectory sequence inverter recovers $94\%$ of clean GPT-2 prefixes but $0\%$ under $\Sigma_{\mathrm{diag}}$. A split-memory transformer trained from scratch reaches $G_{\mathrm{Mah}} \in [20, 33]$ at 90M and maintains a $6$–$24\times$ advantage over same-budget GPT baselines from 30M to 1B at a fixed-token language-modeling loss penalty; pretrained models top out at 9.3. These results reframe hidden-state release from mechanism-design within the Gaussian class to architecture or release co-design.
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