Machine Learning · Cross-listed from cs.MA
You Can't Escape Your Own Activations : Evaluation Awareness and Multi-Agent Monitoring
Aritra Das, Jaee Ponde, Mihir More et al. (+1 more)
LLM
agents are increasingly deployed in multi-
agent systems, where they can collude while keeping their actions benign. Output monitors designed to detect such collusions can be fooled by obfuscation and steganography, motivating the use of probes trained on internal activations. However, these probes are usually evaluated on
agents that do not know they are being watched. We study how activation-based detection changes when
agents are explicitly informed that their internal activations are being monitored, and when they additionally receive feedback from the monitor. We keep the models, probes, and thresholds fixed and change only what the
agents are told: nothing (baseline), that an activation monitor is present (aware), or that a monitor is present together with the previous round's score (feedback). We test two games, a four-
agent blackjack game and a two-
agent Simmons prisoners game, using Qwen3-32B-AWQ and GPT-OSS-20B in homogeneous and mixed pairings. Telling
agents about the monitor does not hide them. The best probes stay accurate in all three conditions, and the
agents keep colluding.
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All authors Aritra Das, Jaee Ponde, Mihir More, Debayan Gupta
Machine Learning
ObserverBench: Testing Mechanistic Estimates for Intervention and Control
Vijay Erramilli
Mechanistic interpretability is increasingly used to guide interventions such as activation steering,
circuit removal, and safety monitoring. Yet an internal estimate that is accurate on average can still choose a poor action. We present ObserverBench, a
benchmark framework for testing whether an internal
estimator—an observer—is adequate for the intervention, control, or safety task it directs. Each task fixes the model, information boundary, allowed actions, decision rule, held-out cases, and loss. The
benchmark reports estimation accuracy separately from the loss caused by the chosen action. Theory and experiments show why both are needed. In closed-loop control, observer errors matter at the starting point and along directions the allowed intervention can reach. On
circuit-intervention tasks in GPT-2-small and Qwen2.5-7B, pairwise observers predict unseen effects more accurately without always choosing better actions; observers trained on action loss choose lower-loss actions. In safety triage, a score that perfectly separates violations can allocate a fixed intervention budget poorly when violations have different costs. Across Qwen2.5-7B, Gemma-2-9B-it, and prospectively frozen Qwen3.5-9B APPS tasks, AUROC can rank monitors differently from deployment loss, and the best information source changes across models. Sparse SAE readouts also trail their layer-matched dense controls on the reported Qwen panels, under disclosed activation-density or checkpoint mismatches. ObserverBench provides fixed task contracts, runnable baselines, and table-based submissions for evaluating interpretability methods through the actions they enable.
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Machine Learning · Cross-listed from cs.CL
Unifying Conformal Language Tasks with In-Context Ensembles
Xiao Shi Huang, Chen-Yuan Lin, Bruce Kuwahara et al. (+2 more)
Many NLP tasks, such as summarization and extractive question answering, reduce to retrieving relevant content from documents under two constraints: coverage, retaining enough pertinent information to achieve some goal, and conciseness, removing as much irrelevant information as possible. Conformal prediction methods have been used to guarantee coverage, and must be optimized for conciseness through design of a score function. State-of-the-art scoring functions use hand-engineered LLM
prompts asking the model to rate the importance of content, but manual
prompt engineering is labor-intensive and task-specific. We introduce the Conformal Relevance framework which uses in-context learning example curation and ensembling to create a score function which maintains coverage while improving conciseness with minimal manual input. We demonstrate this framework's application on seven NLP tasks, and also theoretically study the impact of diversity for ensembled conformal scores, giving a complementarity condition that characterizes when ensembling improves worst-case sentence scores, and a saturation bound on ensemble improvement.
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All authors Xiao Shi Huang, Chen-Yuan Lin, Bruce Kuwahara, Kin Kwan Leung, Jesse C. Cresswell
Machine Learning
Causal Foundation Models
Christopher Stith, Hossein Rahmani and Jesse C. Cresswell
Causal inference is the practice of estimating the effect of a treatment or intervention from data. It traditionally requires a bespoke pipeline for every new problem: first proposing a causal mechanism, selecting a compatible
estimator, and finally training it. Meanwhile, across diverse settings and modalities, much of machine learning has shifted to the paradigm of foundation models: networks pretrained once at scale and applied to new tasks without fine-tuning. Causal foundation models (CFMs) bring this paradigm to causal inference. CFMs are pretrained neural networks that estimate causal quantities, such as the average treatment effect, on entirely new
datasets using in-context learning without requiring model updates. This work provides a practical introduction to this emerging area. We summarize the necessary background in causal inference and machine learning before discussing CFMs. Throughout, we include example code and Jupyter notebooks.
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Machine Learning
Verify Before You Distill: Prompt-Level Teacher Gating for On-Policy Distillation
Zhiwei Zhang, Zechen Sun, Fei Zhao et al. (+6 more)
On-policy
distillation (OPD) accelerates post-training by providing dense
token-level supervision from a frozen teacher on the student's own rollouts. Vanilla OPD applies this supervision uniformly across
prompts, without checking whether the teacher is reliable for each
prompt. Because reverse KL is mode-seeking, a confidently wrong teacher can induce a strong yet misleading update. Distributional proxies, such as
entropy or teacher-student likelihood agreement, measure uncertainty or agreement but do not directly verify outcome correctness. We introduce Teacher-Gated On-Policy
Distillation (TGOPD), built on the principle that teacher reliability should be verified at the
prompt level before dense supervision is admitted. TGOPD estimates reliability from a small set of verifier-scored teacher probes and routes each
prompt exclusively to dense OPD when the reliability check passes or to verifier-grounded GRPO otherwise. Across 4B and 35B students in mathematics, code, and instruction following, TGOPD outperforms Vanilla OPD in all six single-domain settings and achieves higher seven-
benchmark averages at both scales under multi-domain training. By using otherwise-idle teacher capacity for reliability estimation, TGOPD also reduces teacher-side compute waste in asynchronous OPD, increasing teacher-node GPU utilization from 9.8% to 78.9% in the measured 4B single-domain run.
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All authors Zhiwei Zhang, Zechen Sun, Fei Zhao, Kang Peng, Bin Liang, Huayu Deng, Yao Hu, Kam-Fai Wong, Mu Chuan
Machine Learning
Evaluating Graph Neural Networks for Change-Criticality Classification in Maritime Navigation Charts
Abhishek Potnis and Jacob Arndt
Graph neural networks (GNNs) are a class of neural networks suitable for learning on graph-structured data. Their application to spatial data is a natural extension, however its relatively unclear which message-passing operations, architectural configurations, and graph representation is best suited for classifying changes to objects in electronic navigational charts (ENCs)–geospatial vector
datasets used for marine
navigation. Maintaining these
datasets is a challenge, and categorizing changes to objects in the ENC based on their significance to navigational safety is of particular importance. Here, we propose to represent these vector
navigation datasets as a graph structure where the spatial objects serve as nodes and their spatial and semantic relationships form edges. We encode both the old ENC
dataset and new ENC
dataset into a pair of graphs and frame the task as a graph-pair classification problem. Building on this representation, we investigate the use of GNN architectures to classify whether the encoded graphs constitutes a critical or non-critical risk to navigational safety. We train and evaluate several GNN architectures and model configurations on ENC changes reviewed by maritime experts. Our results demonstrate that graph-based representations improve the classification of ENC updates, providing a scalable approach for automating or improving ENC maintenance workflows.
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Machine Learning
No-Regret Bayesian Optimization with Finite-Library Input-Warped Kernels
Edvin Ketabati Augustinsson and Robert A. Bridges
Gaussian-process
Bayesian optimization (GP-BO) excels at black-box optimization of costly functions, e.g., hyperparameter optimization (HPO) and multi-
agent system (MAS) design. Convergence-rate guarantees exist for select methods, notably GP upper confidence bound (GP-UCB), but require a fixed kernel. Critically, the kernel encodes how input proximity affects objective value similarity. When raw coordinates poorly match this geometry - as with log-scaled hyperparameters or localized peaks - input warping can greatly improve sample efficiency, yet known GP-UCB proofs require a fixed kernel. We propose Finite-Library Input-Warped
Bayesian Optimization (FLIWBO), which selects warps from a finite library of smooth input maps by any history-dependent rule. It adapts the input geometry to accelerate learning while retaining high-probability convergence guarantees under mild hypotheses, with an explicit $\sqrt(N_\varepsilon)$ library-size cost. Controlled diagnostics show that finite-library warping repairs planted geometry mismatches and identify FLIWBO failure cases. Across four repeated
benchmarks - warped synthetic objectives, a confidence-fence trap, and Fashion-MNIST HPO - FLIWBO-UCB beats raw-coordinate GP-UCB under misspecified geometry, escapes traps that defeat even oracle-warp expected improvement, and recovers much of the gain from manual log scaling, while leading the tested methods that admit a matching regret guarantee. A 20-dimensional MAS design study further shows feasibility under costly noisy evaluations. Code for experiments is available: https://github.com/edvin-ketabati/bogp-paper-experiments.
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Machine Learning
TRACE: A spatiotemporal contact memory graph network simulator for granular dynamics
Changjian Zhou, Negin Yousefpour, Jie Qi et al. (+3 more)
Learned graph simulators provide an efficient alternative to high-fidelity solvers for granular dynamics. However, granular motion depends strongly on inter-granular contact history, which is difficult to preserve when particle contacts form, break, and rearrange. Existing simulators mainly store temporal information in node features or node-level
memory. Here we introduce TRACE, a graph-network simulator that stores interaction history directly on contact edges. Each edge maintains a persistent
memory updated by
attention-based message passing and a gated recurrent unit, while an edge-identity dictionary preserves this
memory as the contact graph changes. A physics-structured decoder predicts inter-granular normal and tangential contact forces, enforces the Coulomb friction limit, and applies equal-and-opposite internal forces. The model is trained with single-step pretraining followed by autoregressive rollout fine-tuning. We evaluate TRACE on 2D and 3D granular column-collapse
benchmarks. In both cases, TRACE produces stable, physically consistent long-horizon rollouts, closely reproducing the final deposit geometry and the kinetic energy released during collapse. Compared with graph network simulator (GNS) and node-
memory graph neural simulator (NMGNS), TRACE reduces long-rollout position error by 31-62% and final-deposit error by 58-89% across the two
benchmarks, while using fewer parameters and maintaining near-zero particle interpenetration. TRACE also achieves 12.2$\times$ and 8.9$\times$ speedups over the material point method (MPM) reference solver in 2D and 3D, respectively. Our code is available at https://github.com/Data-Driven-Computational-Geotechnics/TRACE.
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All authors Changjian Zhou, Negin Yousefpour, Jie Qi, Junfeng Fang, Guillermo A. Narsilio, Hans Petter Jostad
Machine Learning
Mesh-Native Physics-Informed Graph Surrogates for TCAD-in-the-Loop Design Space Exploration
Leonid Popryho, Ayoub Sadeghi and Inna Partin-Vaisband
High-fidelity TCAD simulation of drift-
diffusion transport remains the workhorse of emerging FinFET device design, but it is computationally expensive, especially for 3D structures where runtime escalates steeply with mesh complexity. This sharply limits multi-objective design space exploration. Existing machine-learning surrogates map a fixed set of design parameters to a few scalar device metrics, discarding the underlying physics and losing transferability across device geometries and families. A physics-informed graph
attention network (GAT) surrogate is proposed. It operates directly on the tetrahedral TCAD mesh and predicts, at every mesh node, the electrostatic potential together with the electron and hole quasi-
Fermi levels, the fundamental unknowns of the drift-
diffusion system. Training combines a data loss with finite-volume current-continuity residuals,
embedding carrier-transport physics into the objective. Operating on the mesh as a graph, the surrogate inherits size generalization: a model trained on few-fin meshes applies unchanged to substantially larger arrays, bounded at inference only by GPU
memory. Per-node uncertainty from a deep ensemble drives an active-learning loop that screens large candidate pools in seconds and forwards only the most informative designs for full simulation. Benchmarked against Sentaurus Device on multi-fin tri-gate FinFETs, the surrogate reproduces the three drift-
diffusion fields with sub-volt per-field RMSE and reaches a per-design throughput orders of magnitude higher than the full simulator. The advantage grows with device size: on large multi-fin arrays that are prohibitively slow to simulate directly, inference still completes in under a second per device, enabling Pareto-front exploration across device scales infeasible for direct TCAD sweeps.
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Machine Learning
Tail-Likelihood Reinforcement Learning
Shrinivas Ramasubramanian, Daman Arora, Fahim Tajwar et al. (+11 more)
Reinforcement learning typically optimizes average reward. For generative policies, the average can hide an important distinction: two policies can achieve the same mean reward while having very different chances of producing a rare but high-reward rollout. This matters as sampling increases during training and inference, since its benefit depends on retaining probability mass on high-reward outcomes. We propose to optimize this coverage directly. Rather than considering only expected reward, we consider all of its upper tails: for each reward threshold, how likely is the policy to exceed it? This turns a continuous reward into a family of binary success events. We introduce Tail-Likelihood Reinforcement Learning (TailRL), which maximizes the log-probability of exceeding a randomly chosen reward threshold. Its gradient gives more weight to rare, high-reward rollouts and can be interpreted as a mixture of Best-of-k gradients. TailRL requires only a simple modification to the advantage function, making it compatible with existing reinforcement learning pipelines. Across object localization, maze
navigation, GUI grounding, and code optimization, TailRL leverages rare high-reward training samples to avoid suboptimal solutions and yields models that benefit more from additional samples at inference time.
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All authors Shrinivas Ramasubramanian, Daman Arora, Fahim Tajwar, Guanning Zeng, Qingyang Wu, Zhongzhu Zhou, Chenfeng Xu, Haiwen Feng, Yuda Song, Aarti Singh, Ruslan Salakhutdinov, J. Andrew Bagnell, Jeff Schneider, Andrea Zanette
Machine Learning
Modern Transformers Are Implicit Hybrids: From Functional Differentiation to Principled Hybrid Architecture Design
Runlin Shi, Bojian Yin and Guoqi Li
Hybrid architectures combining Full
Attention (FA) and Linear
Attention (LA) are increasingly prominent, yet their allocation remains heuristic. We seek an evidence-grounded basis in head-level functional organization learned by RoPE-based
Transformers. Behavioral probes do not yield a complete taxonomy, so we propose two intervention metrics: RoPE Frequency Importance Score (RFIS), measuring how each frequency affects a head's
attention distribution, and RoPE Positional Dependence (RPD), isolating dependence on rotary positional modulation. On Qwen3-series models and Llama3.1, RFIS suggests and RPD verifies a complete taxonomy of
retrieval and positional heads separated by a salient mid-low-frequency band. Controlled
Transformers show that this boundary follows the training-length positional scale; we term it the Global Positional Band (GPBand). The analysis suggests a potential cause of zero-shot length-extrapolation failure and yields two principles: positional modeling should operate only locally, with global access through position-independent
retrieval; and both functions should be assigned at head granularity with layer-specific allocation. We instantiate them in Head-wise Hybrid Architecture (HwH), using NoPE FA for global
retrieval and LA for local positional modeling. With an FA-to-LA ratio below 1:3, HwH retains strong
language modeling and commonsense
reasoning while improving
retrieval and substantially strengthening zero-shot long-context extrapolation over
Transformer, LA, and a layer-wise hybrid baseline. Ablations validate both principles and component roles, highlighting principled hybrid architecture design as a promising route toward future foundation models.
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Machine Learning
From Euclidean to Graph-Structured Data: A Survey of Collaborative Learning
Rémi Bourgerie, Šarūnas Girdzijauskas and Viktoria Fodor
The conventional approach to machine learning, that is, collecting data, training models, and performing inference in a single location, faces fundamental limitations, including scalability and
privacy, that restrict its applicability. To address these challenges, recent research has explored collaborative learning approaches, including
federated learning and decentralized learning, where individual
agents perform training and inference locally, with limited collaboration. Most collaborative learning research focuses on Euclidean data with regular, grid-like structure (e.g., images, text). However, these approaches fail to capture the relational patterns in many real-world applications, best represented by graphs. Learning on graphs relies on message-passing mechanisms to propagate information between connected nodes, making it conceptually well-suited for collaborative environments where
agents must exchange information. Yet, the opportunities and challenges of learning on graph-structured data in collaborative settings remain largely underexplored. This survey provides a comprehensive investigation of collaborative learning from Euclidean to graph-structured data, aiming to consolidate this emerging field. We begin by reviewing its foundational principles for Euclidean data, organizing them along three core dimensions: learning effectiveness, efficiency, and
privacy preservation. We then extend the discussion to graph-structured data, introducing a taxonomy of graph distribution scenarios, characterizing associated statistical heterogeneities, and developing standardized problem formulations and algorithmic frameworks. Finally, we systematically identify open challenges and promising research directions.
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Machine Learning
Equation Recast for Canonical Operator Learning Across Parametric PDEs
Qiyun Cheng, Valentin Duruisseaux, Cesar F. Clauser et al. (+7 more)
Learning solution operators across broad parameter ranges can require substantial coverage of both input functions and physical parameters, particularly for purely data-driven parametric models. In addition, the resulting models may fail silently outside the training distribution. We introduce equation recast, which reformulates parametric operator learning as the learning of a single canonical operator. Parameter-induced operator variations are derived analytically from the governing equation and absorbed into effective sources, enabling zero-shot prediction across new parameter regimes. Across multi-parameter, nonlinear, and singular PDE settings, equation recast supports extrapolation, integrates sparse heterogeneous
datasets in a shared canonical representation, and uses loss of convergence as an internal warning signal for failure of the recast iteration. In high-fidelity tokamak simulations for
nuclear fusion, the framework unifies electron-temperature data across four device geometries through canonical-domain mapping within one jointly trained operator. Equation recast provides a route toward reusable neural PDE solvers combining equation-guided transfer, data efficiency, and monitorable inference.
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All authors Qiyun Cheng, Valentin Duruisseaux, Cesar F. Clauser, Md Hossain Sahadath, Huihua Yang, Shaowu Pan, Nathaniel Ferraro, Anima Anandkumar, Wei Ji, Cristina Rea
Machine Learning · Cross-listed from cs.CR
Privacy Leakage in Federated Learning: Gradient-Based Client Identity Inference and Defenses for Inertial Sensing in Vehicular Edge Networks
Ali Akarma, Toqeer Ali Syed, Muhammad Khan et al. (+2 more)
As vehicular networks move toward 5G/6G edge intelligence,
federated learning (FL) is widely promoted as a
privacy-preserving way for vehicles and infrastructure to train shared models without exposing raw sensor data. Yet the updates clients transmit still leak enough information to identify who sent them, which threatens the anonymity that safety-critical V2X applications assume and adds to existing concerns over
adversarial ML, model poisoning, and
backdoor attacks. We study server-side client identity inference from transmitted weight deltas using inertial (IMU) measurements, evaluated on the UCI Human Activity Recognition (HAR)
benchmark as an accessible proxy for the IMU streams produced onboard connected vehicles. Across five attack classifiers and five non-IID partitions, an honest-but-curious server recovers client identity with near-perfect accuracy (approximately 1.000) from undefended updates, confirming a concrete identifiability risk. We then quantify the
privacy-utility trade-off of a lightweight clip-then-noise defense by sweeping Gaussian noise (sigma in {0.00, 0.05, 0.10, 0.20, 0.50, 1.00}) at fixed clipping (C=1.0), and report formal (epsilon, delta)-DP budgets through Renyi accounting. A practical region (sigma in [0.1, 0.2]) drives attack accuracy to near-random while costing under 5% relative FL accuracy. Ensemble FL supplies complementary structural
privacy with a 1/K anonymity-set bound and no noise penalty. Results are supported by cryptographic (SHA-256) train/evaluation gradient disjointness, three seeds, and a count-normalized attacker-advantage metric. We position HAR explicitly as a proxy and discuss what validation on true vehicular telemetry would require.
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All authors Ali Akarma, Toqeer Ali Syed, Muhammad Khan, Qurat-ul-ain Mastoi, Adeel Ahmad
Machine Learning · Cross-listed from eess.IV
Learning from Scarce Labels: Multi-View Echocardiography for Ejection Fraction Prediction
Zhiyuan Gao, Dominic Yurk and Yaser S. Abu-Mostafa
We present, to the best of our knowledge, the first publicly available resource for predicting left ventricular ejection fraction (EF) from parasternal long-axis (PLAX) echocardiography. Because no PLAX-EF
datasets previously existed, our work focuses on an innovative data generation strategy to overcome this scarcity. By leveraging a time-based correlation between clinical notes and echocardiographic
videos, combined with fine-tuning view classifiers and proxy labeling, we created a labeled
dataset of over 25,000 PLAX
videos. This enables us to train the first reproducible PLAX EF model, achieving a mean absolute error (MAE) of 6.86%. Given that apical four-chamber (A4C) methods, the clinical standard, report MAE values of 6%-7%, our results demonstrate that EF estimation from PLAX views is both feasible and clinically relevant. This surpasses the performance of existing methods and provides a clinically relevant solution for situations where apical views may not be feasible. Going further, we demonstrate that combining PLAX and A4C predictions via simple unweighted late fusion improves both single-view baselines to a 6.37% MAE, underscoring the value of multi-view integration. To promote continued research, we release the
dataset labels, trained models, and runnable demos on GitHub, Hugging Face, and Google Colab: https://github.com/Jeffrey4899/PLAX_EF_Labels_202509
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Machine Learning · Cross-listed from cs.CR
Privacy-Preserving Topology-Guided Safety for LLM-Based Multi-Agent Systems via Federated Graph Learning
Jinxi Yu, Eric Hanchen Jiang, Levina Li et al. (+6 more)
Topology-guided safeguards for LLM-based multi-
agent systems (MAS) train a GNN over the inter-
agent communication graph to localize risky
agents and intervene on the
topology—but they assume one operator can pool all labeled traces. Across organizations that assumption breaks: episodes contain private
prompts, tool outputs, and proprietary workflows, and no silo alone sees the full attack distribution. We cast
privacy-preserving MAS safeguarding as graph
federated learning and instantiate FGLGuard: each operator fits an edge-featured graph
attention detector on its own judge-labeled episode graphs and shares only model updates. The method couples a proximal local objective for non-IID clients, domain-balanced aggregation, over-refusal-constrained threshold calibration, corroborated upstream scoring, and a guarded rewrite for blocked answers. Federation is not optional: off-the-shelf transfer collapses under distribution shift (AUROC 0.51 to 0.70 only after in-domain retraining), so a deployable guard must adapt on each site's private traces. On
Agent-SafetyBench, R-Judge, and AgentDojo,
federated FGLGuard exceeds the in-domain centralized ceiling on all three
benchmarks without pooling any data—where unsupervised anomaly guards and local-only training fail. One guard
federated across four different-domain operators comes within 0.03 AUROC of multi-domain centralization, while any single-domain guard collapses on the others. Live FGLGuard cuts AgentDojo's ground-truth attack-success rate by 43% at near-unguarded utility, zero API cost, and negligible capability loss.
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All authors Jinxi Yu, Eric Hanchen Jiang, Levina Li, Dong Liu, Zhi Zhang, Wenxiao Zhao, Yanxuan Yu, Kai-Wei Chang, Ying Nian Wu
Machine Learning · Cross-listed from cond-mat.mtrl-sci
Physics-Informed Neural Network Surrogate for Oxygen Vacancy Dynamics in epitaxial $\mathrm{SrTiO_3}$ on Si memristors via Dynamic Spectral Optimization
Rodion Podorozhny, Nikoleta Theodoropoulou and Jelena Tešić
Physics-informed neural networks (PINNs) offer a promising framework for modeling
semiconductor devices, yet standard architectures struggle with severe numerical stiffness and multiscale spatial discrepancies inherent to
oxide heterostructures. Here, we demonstrate a cascaded PINN architecture coupled with a custom second-order Chebyshev second kind
polynomial spectral optimizer (DSO V2 Hybrid) to model ion-electronic drift-
diffusion transport in Pt/SrTiO$_3$/Si memristive
heterostructures across a 20 nm STO film on a 380 $\mu$m Si substrate. By isolating potential, carrier density, and vacancy transport into four sequentially trained sub-neural-networks, our model circumvents condition numbers exceeding $10^{16}$ without operator splitting. The trained surrogate reproduces experimental conductive-AFM current-voltage hysteresis ($R^2 > 0.96$) while ensuring strict Poisson consistency across continuous space. Compared to conventional finite-element solvers (e.g., COMSOL), the PINN surrogate enables differentiable inverse parameter estimation and linear time inference.
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Machine Learning · Cross-listed from cs.SI
Statistical Feature Augmentation for Anomaly Detection in Dynamic Graphs
Philipp Schlinge, Jean-Luc Schnipper and Martin Atzmueller
Dynamic networks are being applied in many domains, from social media to logistics systems, each with their own set of special characteristics. A model employed on this type of data must capture the duality between temporal/structural and feature-based information. Yet state-of-the-art deep learning models often struggle to learn especially short-term behavioral interaction signals, such as sender intensity or interaction inertia, directly from raw event streams. To address this gap, we propose a statistical feature augmentation method that explicitly encodes behavioral interaction statistics into the input feature space. We evaluate our proposed method on an anomaly detection task across three real-world
datasets (Reddit, Wikipedia, MOOC) and seven models spanning both continuous-time and discrete-time architectures. As a baseline, we apply the same models trained on the original
embeddings. Our results show, that augmentation consistently improves detection performance. Beyond performance, the enriched input enables fine-grained post-hoc analysis of behavioral importance, since each statistic occupies a dedicated input dimension. In particular, this work showcases a promising approach for merging classical network analysis with deep learning.
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Machine Learning · Cross-listed from q-bio.QM
SurfSpec: Enhancing Off-Target-Agnostic Specificity by Bounding Pocket-Ligand Geometric Mismatch
Minyeong Hwang, Yoorim Gang, Ziseok Lee et al. (+5 more)
Lead optimization in structure-based drug design aims to improve target binding while avoiding unintended interactions with off-target pockets. However, existing affinity-driven methods do not explicitly control specificity, whereas current specificity-aware approaches commonly require prior knowledge of off-target structures. We address off-target-agnostic specificity-aware lead optimization by analyzing the
geometric mismatch between a ligand and the target pocket. We provide a conservative specificity lower bound for geometrically separated off-targets without requiring access to off-target structures. By metricizing pocket–ligand mismatch, the triangle inequality shows that reducing target–ligand mismatch improves a conservative lower bound on mismatch to a separated off-target class, which can be translated into a specificity lower bound through an empirical geometry–affinity calibration. Motivated by this analysis, we introduce SurfSpec, an off-target-agnostic lead optimization framework that iteratively grows ligands toward under-occupied regions of the target pocket surface. SurfSpec alternates between linker generation toward selected target-surface patches, which provides
geometric pseudo-labels, and refinement under a pocket-conditioned ligand prior, which restores these pseudo-labels into valid ligands. On the CrossDocked2020 test set, SurfSpec reduces
geometric mismatch and outperforms evaluated off-target-agnostic lead optimization baselines in empirical specificity, while maintaining competitive target-affinity improvement.
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All authors Minyeong Hwang, Yoorim Gang, Ziseok Lee, Wooyeol Lee, Young Bin Park, Jae-Mun Choi, Kyungsu Kim, Eunho Yang
Machine Learning
The Geometry of Ignorance: LLMs Know When to Temper Bayesian Priors
Toni J.B. Liu, Jiajun Bao, Yizhou Liu et al. (+4 more)
What does a
language model predict when it has few clues? The answer lurks in its unembedding geometry: a single direction of the unembedding
matrix encodes the unigram distribution of the training corpus, which serves as the
Bayesian prior the model falls back on when uncertain. This structure — which we term the direction of ignorance — appears in all four model families examined (Llama, Qwen, Gemma, and Pythia), ranging from 0.4B to 405B parameters. Projecting the final prediction state onto this direction yields a per-
token prior loading factor $\lambda$, which, empirically, declines steadily as the context becomes more informative. Formally, the same projection decomposes the prediction state into two orthogonal vectors that correspond exactly to the two factors of a tempered
Bayesian update: a unigram prior raised to the exponent $\lambda$ and a context-driven likelihood. This
geometric-probabilistic interpretation calibrates $\lambda$, making it meaningfully comparable across model sizes and families, with larger models generally exhibiting lower prior reliance in the high-context limit. Finally, we show that the direction of ignorance is causally active: raising or lowering $\lambda$ at the final prediction state steers the prediction toward or away from the unigram prior in KL divergence.
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All authors Toni J.B. Liu, Jiajun Bao, Yizhou Liu, Gurbir Arora, Nicolas Boullé, Raphaël Sarfati, Christopher J. Earls
Machine Learning
A Common Measure of Communication for Speech Brain-Computer Interfaces
Dulhan Jayalath, Benjamin Ballyk and Oiwi Parker Jones
Speech brain-computer interfaces (
speech BCIs) translate neural activity into
language, offering a path towards restoring
speech for people with paralysis and, more broadly, enabling new forms of natural human-computer interaction. Despite this promise, the field lacks a common measure of progress because systems use different
datasets, recording methods, types of
speech, and vocabularies, so their reported scores are rarely comparable. Underlying this measurement problem are two unresolved questions: (i) what distribution of words should a
speech BCI enable a user to communicate, and (ii) how much information from this distribution can a system convey. We address both by deriving open-vocabulary mutual information (OVMI), an information-theoretic quantity that measures the information conveyed by a decoder relative to a reference distribution over the words a user may wish to communicate. This allows capabilities measured under different conditions, such as distinct vocabularies, to be evaluated on a common communication scale. We show that ordinarily reported accuracy, word error rate (WER), and other metrics computed only over the words a system supports can overstate how much of a user's intended
speech the system can communicate. We then use OVMI to compare existing systems, expose trade-offs between how much of the user's
language a system supports and how accurately it decodes those words, show that these comparisons depend on what the user is expected to communicate, and demonstrate that selecting a vocabulary to maximise OVMI yields up to 16.3% relative improvement in accuracy across three
speech domains. OVMI therefore provides the
speech BCI community with a principled way to compare heterogeneous systems, improve vocabulary design, and measure progress in the field.
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Machine Learning · Cross-listed from cs.AI
Discriminative World Models for Web Agents
Kelvin Li, Dhruv Pendharkar, Anish Pahilajani et al. (+6 more)
Recent web
agents use world models for test-time action selection by sampling candidate actions, predicting the resulting web states, and ranking them with a ranker model or a Process Reward Model (PRM). These world models are typically trained via supervised next-state prediction to generate fixed representations like HTML or AXTree snapshots. However, this objective is misaligned with the downstream ranker, which relies on predicted states being discriminative across candidates to accurately score them. To address this, we introduce predicted-state matching, a training objective where the predicted representation must distinguish the true resulting state from those reached by alternative actions. We train these models using a branching web-
agent dataset derived from WebArena Go-Browse trajectories, where every decision point contains multiple alternative actions and their resulting states. Experiments on our held-out predicted-state matching
benchmark show that our approach outperforms world models trained with supervised next-state prediction. We further show that our approach improves PRM-style action ranking on WebPRMBench compared with action-only PRMs and PRMs augmented with supervised-next-state world models. Finally, on WebArena-Lite, using our world model for test-time action selection improves end-to-end task success. Our project page is available at: https://dhruvpendharkar.github.io/dwm/.
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All authors Kelvin Li, Dhruv Pendharkar, Anish Pahilajani, Chuyi Shang, Leon Oks, Leonid Karlinsky, Rogerio Feris, Trevor Darrell, Roei Herzig
Machine Learning
Graph Machine: Towards Better Pretraining via Edges
Lintai Hou
We introduce the Graph Machine (GM), an architecture that maintains an $O(n)$-sized state and accesses it through sparse, dynamic routing. Unlike methods with fixed-size states or sparse but static routing, GM preserves $O(n)$ complexity in its sparse layers without restricting the potentially accessible state size to $O(1)$. Instead, GM uses edges - pointer-like objects updated differentiably by a referral mechanism resembling pointer chasing. We replace 75% of the dense
Transformer layers in Qwen3-0.6B with GM sparse layers and pretrain from scratch on 15.7B
tokens. With only 2 of 4,096
tokens retrieved per KV head in each sparse layer, loss degrades only slightly; with 4, the best model marginally improves loss.
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Machine Learning · Cross-listed from cs.MS
GRADSOLVE: fast exact gradients for ODE ensembles on GPUs
Alessio Spurio Mancini
Ordinary differential equations (ODEs) underlie models in science and engineering, and many applications need derivatives of their solutions with respect to parameters. Ensembles of independent trajectories suit graphics processing units (GPUs), but current GPU software forces a trade-off: the fastest ensemble solvers cannot be differentiated in reverse mode at the speed they solve, and the solvers built for differentiation solve more slowly. No single tool has yet offered a reverse-mode gradient at the speed of a fused-kernel solve. We present GRADSOLVE, an open-source JAX library for solving and reverse-mode differentiating low-dimensional ODE ensembles on NVIDIA GPUs. It records the steps an adaptive solver accepts and differentiates a fixed-step replay of them; the returned gradient is the exact discrete adjoint of those steps, the same derivative Diffrax returns by default, obtained more cheaply from a fixed-length chain than from an adaptive loop. It targets ensembles differentiated many times against one recorded mesh, keeps Diffrax as a fallback, and supports explicit and Rosenbrock integrators. Used as a solver, GRADSOLVE's forward-only kernel ran 2.8x faster than DiffEqGPU.jl; used for gradients, once a record exists, it computed them 5.6-14.1x faster than Diffrax's checkpointed adjoint at matched forward-state accuracy across three GPU generations, the advantage narrowing on large ensembles and, on stiff systems, down to parity at tight accuracy. GRADSOLVE is released at https://github.com/ECLIPSE-AI4Science/gradsolve.
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Machine Learning · Cross-listed from math.OC
Improved Gradient Descent Lower Bounds Beyond Nesterov
Yuhan Ye and Kaizhao Liu
We study how far gradient descent (GD) can be accelerated by predetermined stepsizes in smooth convex optimization. Going beyond the classical $\Omega(n^{-2})$ first-order oracle lower bound of Nemirovsky and Yudin (1983), we prove an $\Omega(n^{-1.6342})$ non-anytime lower bound and an $\Omega(n^{-1.2408})$ anytime lower bound. These improve the recent $\Omega(n^{-1.932})$ non-anytime lower bound of Ma and Chen (2026) and the $\Omega(n^{-4/3})$ anytime lower bound of Tsai et al. (2026), respectively. Both results continue to hold when the stepsizes may be negative. Our anytime lower bound also shows that the $O(n^{-\log_2(1+\sqrt{2})})$ rate of non-anytime silver schedules (Altschuler and Parrilo, 2025; Grimmer et al., 2025) is unattainable in the anytime setting. This establishes a strict separation between the two settings.
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Machine Learning
The Implications of Linguistic Illegibility for LLM Security
James Mickens
LLMs are trained to generate natural
language. However, various strands of evidence indicate that an LLM's externalized linguistic outputs and mechanistically-extracted linguistic features can be an unreliable lens for understanding internal model computation. We introduce the term “linguistic illegibility” to broadly refer to scenarios in which an LLM's externalized or mechanistically-probed
language artifacts fail to represent how the model actually thinks. We argue that the specter of linguistic illegibility is unavoidable for LLMs whose internal computations are not directly expressed via
language, but rather math over activation spaces (with lossy translations between activation spaces and natural
language happening at the bookends). If linguistic illegibility is always possible, then security mechanisms that rely on a model's linguistic self-reporting (e.g., chain-of-thought monitoring, constitutional self-critique, activation probing for linguistically-defined feature vectors) can never be completely sound; the model sandbox will always need isolation techniques whose guarantees do not depend on reading a model's linguistic state at all. We argue that observing a model's outputs using taint tracking is a promising approach for an effective sandbox: regardless of how a model linguistically self-reports, a taint tracking policy can define, a priori, various pieces of system state that should never be influenced by model-produced data. We also discuss several additional sandboxing mechanisms (e.g., robust virtualization, third-party
auditing of sandboxing configurations) which collectively provide a critical floor beneath linguistic monitoring, and would have mitigated recent sandbox exploits by frontier models.
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Machine Learning
Post-Training Language Models for Gold-Medal Performance in Coding Competitions
Aleksander Ficek, Sean Narenthiran, Mehrzad Samadi et al. (+2 more)
Competitive programming has become a key test of large
language model
reasoning, with international competitions such as IOI and ICPC representing its most challenging settings. We present an end-to-end specialization pipeline combining large-scale problem curation, synthetic
reasoning traces, supervised fine-tuning (SFT), and reinforcement learning (RL). Using 22,000 curated problems, we train Nemotron-3-Nano-CC (30B-A3B) with SFT and RL and Nemotron-3-Ultra-CC (550B-A55B) with SFT alone. We further introduce GenCorrect, a feedback-driven test-time compute strategy that iteratively generates, evaluates, and refines diverse solutions. On IOI 2025, Nano-CC improves from 130 points to 291 after post-training and to 468 with GenCorrect, exceeding the gold threshold of 438.3 while Ultra-CC reaches 502. Guided by these results, we develop a competition-specific Ultra-CC system and evaluate it prospectively during IOI 2026. Under the same time, internet-access, and submission constraints as human contestants, it scores 535.4 out of 600, exceeding both the gold threshold of 361.12 and the top human score of 498.27. To our knowledge, this is the first AI system to outscore the highest-scoring human contestant on an IOI problem set.
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All authors Aleksander Ficek, Sean Narenthiran, Mehrzad Samadi, Somshubra Majumdar, Boris Ginsburg
Machine Learning
UE5M3 FP4 Block Scaling for Stable Language Model Pretraining
Robert Hu, Carlo Luschi and Paul Balanca
Stable 4-bit floating-point (FP4) pretraining is difficult because the E2M1 payload represents only a narrow range of magnitudes. NVIDIA's
Transformer Engine \nv{} recipe addresses this with current-tensor scaling, a randomized Hadamard transform (RHT), and bfloat16 (BF16) final layers, adding work outside the FP4
matrix multiplications. We instead pair E2M1 payloads with unsigned E5M3 (\ue{}) block scales. Their wider range permits periodic tensor scaling, while our recipe applies selective
stochastic rounding to backward gradients, omits RHT, and uses FP4 in all eligible internal linears. We pretrain a Nemotron-H 8B model for nearly 190 billion
tokens. Compared with
Transformer Engine \nv{}, the proposed block-16 recipe finishes with lower final-window training loss and, under their respective quantized-inference policies, lower validation loss measured as held-out negative log-likelihood. Its quantized-inference downstream point estimates are also higher on all three reported aggregates. A native \nv{} execution ablation that jointly removes RHT and the BF16 final-block exemption increases measured model-body
token throughput by 21.2%. These results demonstrate end-to-end software-emulated \uefp{} pretraining with a simpler recipe and motivate native support for \ue{} block scaling.
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Machine Learning · Cross-listed from physics.comp-ph
Learning Spectrally Optimised Mesh-Free Discretisations
Lucas Gerken Starepravo, Henry Broadley, Steven Lind et al. (+1 more)
Numerical methods for partial differential equations (PDEs) discretise differential operators, ideally reproducing the action of the continuous operators across all wavenumbers permitted by a given discretisation. Spectral-type methods approach this ideal, but rely on structured grids or high-order meshes that are hard to generate for complex geometries. In contrast, mesh-free methods are geometrically flexible, yet how faithfully they reproduce the operator across resolved scales is strongly influenced by a heuristically chosen kernel, which selects one of many weight sets satisfying the same consistency conditions without regard to the resulting spectral response. To address this, we introduce Spectrally optimised Neural Discretisations (SpeND), a framework that learns the map from local stencil geometry to discretisation weights on unstructured point clouds. A projection layer constrains every predicted stencil to the affine set defined by the discrete moment conditions, so
polynomial consistency, and hence formal order of accuracy, holds exactly. Since consistency is enforced by the architecture, the weights can additionally be optimised for accuracy on a prescribed function space. Herein, we use
Fourier modes and target the exact differentiation response over a chosen wavenumber band, so training is unsupervised. The loss function is a design interface: changing how it weights wavenumbers yields operators with distinct accuracy profiles. The trained discrete differential operators are PDE-agnostic and are applied without retraining to the Poisson, Burgers and Navier–Stokes equations, to near-boundary stencils, and across resolutions. At the same order and resolution, SpeND matches or improves on established mesh-free discretisations, and has been shown to reduce the wall-clock time between $3-20\times$ to achieve equivalent error as the baselines.
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All authors Lucas Gerken Starepravo, Henry Broadley, Steven Lind, Jack R. C. King
Machine Learning · Cross-listed from cs.AI
AI Contextual Measurement for Recovering Individual and Group-Level Effects: Validation Against Survey Measures and an Occupational Application
Wenxin Jiang, Xuyang Wang and Yuxiao Wu
Researchers increasingly use artificial intelligence to construct measures of social, organizational, and occupational characteristics that are absent from conventional surveys. We propose AICOME, AI COntextual MEasurement, a framework for evaluating whether AI-derived respondent-level measures can recover individual and group-level effects in contextual models. The key idea is that an AI measure constructed at the respondent level can be used to derive its group-level aggregate and its individual deviation, allowing researchers to estimate both between-group and within-group associations rather than treating AI measurement as response prediction alone. We validate the framework using the 2022 China Family Panel Studies (CFPS), where occupations provide the empirical grouping structure and several job-related survey variables provide validation
benchmarks. For computer use, foreign-
language use, weekly hours, and management responsibilities, we compare survey measures with AI-derived measures in response-level, model-level, contextual, and boundary-condition validations. The results show that AI contextual measurement can recover much of the contextual-model information contained in observed survey variables when rich respondent and job characteristics are available. Weekly hours provides the strongest validation case, with AI-derived measures reproducing the large negative between- and within-occupation associations with satisfaction observed in CFPS. The framework also identifies clear boundary conditions: performance deteriorates when information is restricted to occupation and basic demographics, and recovery is weaker when several related concepts are treated as simultaneously unobserved. The findings suggest that AICOME is most useful for recovering a limited number of theoretically important constructs from rich existing
datasets.
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