Machine Learning · Cross-listed from cs.LO
A-IC3: Learning-Guided Adaptive Inductive Generalization for Hardware Model Checking
Xiaofeng Zhou, Guangyu Hu, Hongce Zhang et al. (+1 more)
The IC3
algorithm represents the state-of-the-art (SOTA) hardware model checking technique, owing to its robust performance and scalability. A significant body of research has focused on enhancing the solving efficiency of the IC3
algorithm, with particular
attention to the inductive generalization process: a critical phase wherein the
algorithm seeks to generalize a counterexample to inductiveness (CTI), which typically is a state leading to a bad state, into a broader set of states. This inductive generalization is a primary source of clauses in IC3 and thus plays a pivotal role in determining the overall effectiveness of the
algorithm. Despite its importance, existing approaches often rely on fixed inductive generalization strategies, overlooking the dynamic and context-sensitive nature of the verification environment in which spurious counterexamples arise. This
rigidity can limit the quality of generated clauses and, consequently, the performance of IC3. To address this limitation, we propose a lightweight machine-learning-based framework that dynamically selects appropriate inductive generalization strategies in response to the evolving verification context. Specifically, we employ a multi-armed bandit (MAB)
algorithm to adaptively choose inductive generalization strategies based on real-time feedback from the verification process. The
agent is updated by evaluating the quality of generalization outcomes, thereby refining its strategy selection over time. Empirical evaluation on a
benchmark suite comprising 914 instances, primarily drawn from the latest HWMCC collection, demonstrates the efficacy of our approach. When implemented on the state-of-the-art model checker rIC3, our method solves 26 to 50 more cases than the baselines and improves the PAR-2 score by 194.72 to 389.29.
Read the full abstract ▾
All authors Xiaofeng Zhou, Guangyu Hu, Hongce Zhang, Wei Zhang
Machine Learning
Geometric Monomial (GEM): a family of rational 2N-differentiable activation functions
Eylon E. Krause
The choice of activation function plays a crucial role in the optimization and performance of deep neural networks. While the Rectified Linear Unit (ReLU) remains the dominant choice due to its simplicity and effectiveness, its lack of smoothness may hinder gradient-based optimization in deep architectures. In this work we propose a family of $C^{2N}$-smooth activation functions whose gate follows a log-logistic CDF, achieving ReLU-like performance with purely rational arithmetic. We introduce three variants: GEM (the base family), E-GEM (an $\epsilon$-parameterized generalization enabling arbitrary $L^p$-approximation of ReLU), and SE-GEM (a piecewise variant eliminating dead
neurons with $C^{2N}$ junction smoothness). An $N$-ablation study establishes $N=1$ as optimal for standard-depth networks, reducing the GELU deficit on CIFAR-100 + ResNet-56 from 6.10% to 2.12%. The smoothness parameter $N$ further reveals a CNN-
transformer tradeoff: $N=1$ is preferred for deep CNNs, while $N=2$ is preferred for
transformers. On MNIST, E-GEM ties the best baseline (99.23%). On CIFAR-10 + ResNet-56, SE-GEM ($\epsilon=10^{-4}$) surpasses GELU (92.51% vs 92.44%) – the first GEM-family activation to outperform GELU. On CIFAR-100 + ResNet-56, E-GEM reduces the GELU deficit from 6.10% (GEM $N=2$) to just 0.62%. On GPT-2 (124M), GEM achieves the lowest perplexity (72.57 vs 73.76 for GELU), with GEM $N=1$ also beating GELU (73.32). On BERT-small, E-GEM ($\epsilon=10$) achieves the best validation loss (6.656) across all activations. The $\epsilon$-parameterization reveals a scale-dependent optimum: small $\epsilon$ ($10^{-4}$–$10^{-6}$) for deep CNNs and larger
transformers, with the special case of small
transformers (BERT-small) benefiting from large $\epsilon$ ($\epsilon=10$) due to its limited depth and unconstrained gradients.
Read the full abstract ▾
Machine Learning
Transferable SCF-Acceleration through Solver-Aligned Initialization Learning
Eike S. Eberhard, Viktor Kotsev, Timm Güthle et al. (+1 more)
The cost of Kohn-Sham density functional theory (KS-DFT) calculations scales with the number of solver iterations, which depends on the quality of the initial guess. Machine learning methods that predict initial guesses from molecular geometry can reduce this cost, but
matrix-prediction models fail when extrapolating to larger molecules, degrading rather than accelerating convergence [Liu et al., 2025]. We show that this failure is a supervision problem, not an extrapolation problem: models trained on ground-state targets fit those targets well out of distribution, yet produce initial guesses that slow convergence. Solver-Aligned Initialization Learning (SAIL) resolves this for both
Hamiltonian and density
matrix models by differentiating through the self-consistent field (SCF) solver end-to-end. We introduce the Effective Relative Iteration Count (ERIC), a correction to the commonly used RIC that accounts for hidden Fock-build overhead. On QM40, which contains molecules up to 4$\times$ larger than the training distribution, SAIL reduces ERIC by 37% (PBE), 33% (SCAN), and 28% (B3LYP), more than doubling the previous state-of-the-art reduction on B3LYP. On QMugs molecules 10$\times$ larger than the training set, SAIL delivers a 1.35$\times$ wall-time speedup at the hybrid level of theory, extending ML SCF acceleration to large drug-like molecules.
Read the full abstract ▾
All authors Eike S. Eberhard, Viktor Kotsev, Timm Güthle, Stephan Günnemann
Machine Learning
Dilated CNNs for Periodic Signal Processing: A Low-Complexity Approach
Eli Gildish, Michael Grebshtein and Igor Makienko
Denoising of periodic signals and accurate waveform estimation are core tasks across many signal processing domains, including
speech, music, medical diagnostics,
radio, and sonar. Although deep learning methods have recently shown performance improvements over classical approaches, they require substantial computational resources and are usually trained separately for each signal observation. This study proposes a computationally efficient method based on DCNN and Re-sampling, termed R-DCNN, designed for operation under strict power and resource constraints. The approach targets signals with varying fundamental frequencies and requires only a single observation for training. It generalizes to additional signals via a lightweight resampling step that aligns time scales in signals with different frequencies to re-use the same network weights. Despite its low computational complexity, R-DCNN achieves performance comparable to state-of-the-art classical methods, such as autoregressive (AR)-based techniques, as well as conventional DCNNs trained individually for each observation. This combination of efficiency and performance makes the proposed method particularly well suited for deployment in resource-constrained environments without sacrificing denoising or estimation accuracy.
Read the full abstract ▾
Machine Learning
Large-Scale Data Parallelization of Product Quantization and Inverted Indexing Using Dask
Ashley N. Abraham, Andrew Strelzoff, Haley R. Dozier et al. (+2 more)
Large-scale Nearest Neighbor (NN) search, though widely utilized in the similarity search field, remains challenged by the computational limitations inherent in processing large scale data. In an effort to decrease the computational expense needed, Approximate Nearest Neighbor (ANN) search is often used in applications that do not require the exact similarity search, but instead can rely on an approximation. Product Quantization (PQ) is a
memory-efficient ANN effective for clustering all sizes of
datasets. Clustering large-scale, high dimensional data requires a heavy computational expense, in both
memory-cost and execution time. This work focuses on a unique way to divide and conquer the large scale data in Python using PQ, Inverted Indexing and Dask, combining the results without compromising the accuracy and reducing computational requirements to the level required when using medium-scale data.
Read the full abstract ▾
All authors Ashley N. Abraham, Andrew Strelzoff, Haley R. Dozier, Althea C. Henslee, Mark A. Chappell
Machine Learning
Task-specific Subnetwork Discovery in Reinforcement Learning for Autonomous Underwater Navigation
Yi-Ling Liu, Melvin Laux, Mariela De Lucas Alvarez et al. (+2 more)
Autonomous
underwater vehicles are required to perform multiple tasks adaptively and in an explainable manner under dynamic, uncertain conditions and limited sensing, challenges that classical controllers struggle to address. This demands robust, generalizable, and inherently interpretable control policies for reliable long-term monitoring. Reinforcement learning, particularly multi-task RL, overcomes these limitations by leveraging shared representations to enable efficient adaptation across tasks and environments. However, while such policies show promising results in simulation and controlled experiments, they yet remain opaque and offer limited insight into the
agent's internal decision-making, creating gaps in transparency, trust, and safety that hinder real-world deployment. The internal policy structure and task-specific specialization remain poorly understood. To address these gaps, we analyze the internal structure of a pretrained multi-task reinforcement learning network in the HoloOcean simulator for
underwater navigation by identifying and comparing task-specific subnetworks responsible for navigating toward different species. We find that in a contextual multi-task reinforcement learning setting with related tasks, the network uses only about 1.5% of its weights to differentiate between tasks. Of these, approximately 85% connect the context-variable nodes in the input layer to the next hidden layer, highlighting the importance of context variables in such settings. Our approach provides insights into shared and specialized network components, useful for efficient model editing, transfer learning, and continual learning for
underwater monitoring through a contextual multi-task reinforcement learning method.
Read the full abstract ▾
All authors Yi-Ling Liu, Melvin Laux, Mariela De Lucas Alvarez, Frank Kirchner, Rebecca Adam
Machine Learning
Geometric Characterisation and Structured Trajectory Surrogates for Clinical Dataset Condensation
Pafue Christy Nganjimi, Andrew Soltan, Danielle Belgrave et al. (+3 more)
Dataset condensation constructs compact synthetic
datasets that retain the training utility of large real-world
datasets, enabling efficient model development and potentially supporting downstream research in governed domains such as healthcare. Trajectory matching is a widely used condensation approach that supervises synthetic data using changes in model parameters observed during training on real data, yet the structure of this supervision signal remains poorly understood. In this paper, we provide a
geometric characterisation of trajectory matching, showing that a fixed synthetic
dataset can only reproduce a limited span of such training-induced parameter changes. When the resulting supervision signal is spectrally broad, this creates a conditional representability bottleneck. Motivated by this mismatch, we propose Bezier Trajectory Matching (BTM), which replaces
stochastic gradient descent (SGD) trajectories with quadratic Bezier trajectory surrogates between initial and final model states. These surrogates are optimised to reduce average loss along the path while replacing broad SGD-derived supervision with a more structured, lower-rank signal that is better aligned with the optimisation constraints of a fixed synthetic
dataset, and they substantially reduce trajectory storage. Experiments on five clinical
datasets demonstrate that BTM consistently matches or improves upon standard trajectory matching, with the largest gains in low-prevalence and low-synthetic-budget settings. These results indicate that effective trajectory matching depends on structuring the supervision signal rather than reproducing
stochastic optimisation paths.
Read the full abstract ▾
All authors Pafue Christy Nganjimi, Andrew Soltan, Danielle Belgrave, Lei Clifton, David Clifton, Anshul Thakur
Machine Learning
Promoting Simple Agents: Ensemble Methods for Event-Log Prediction
Benedikt Bollig, Matthias Függer, Thomas Nowak et al. (+1 more)
We compare lightweight automata-based models (n-grams) with neural architectures (LSTM,
Transformer) for next-activity prediction in streaming event logs. Experiments on synthetic patterns and five real-world process mining
datasets show that n-grams with appropriate context windows achieve comparable accuracy to neural models while requiring substantially fewer resources. Unlike windowed neural architectures, which show unstable performance patterns, n-grams provide stable and consistent accuracy. While we demonstrate that classical ensemble methods like voting improve n-gram performance, they require running many
agents in parallel during inference, increasing
memory consumption and latency. We propose an ensemble method, the promotion
algorithm, that dynamically selects between two active models during inference, reducing overhead compared to classical voting schemes. On real-world
datasets, these ensembles match or exceed the accuracy of non-windowed neural models with lower computational cost.
Read the full abstract ▾
All authors Benedikt Bollig, Matthias Függer, Thomas Nowak, Paul Zeinaty
Machine Learning · Cross-listed from cs.CR
A-THENA: Early Intrusion Detection for IoT with Time-Aware Hybrid Encoding and Network-Specific Augmentation
Ioannis Panopoulos, Maria Lamprini A. Bartsioka, Sokratis Nikolaidis et al. (+3 more)
The proliferation of Internet of Things (IoT) devices has significantly expanded attack surfaces, making IoT ecosystems particularly susceptible to sophisticated cyber threats. To address this challenge, this work introduces A-THENA, a lightweight early intrusion detection system (EIDS) that significantly extends preliminary findings on time-aware encodings. A-THENA employs an advanced
Transformer-based architecture augmented with a generalized Time-Aware Hybrid Encoding (THE), integrating packet timestamps to effectively capture temporal dynamics essential for accurate and early threat detection. The proposed system further employs a Network-Specific Augmentation (NA) pipeline, which enhances model robustness and generalization. We evaluate A-THENA on three
benchmark IoT intrusion detection
datasets-CICIoT23-WEB, MQTT-IoT-IDS2020, and IoTID20-where it consistently achieves strong performance. Averaged across all three
datasets, it improves accuracy by 6.88 percentage points over the best-performing traditional positional encoding, 3.69 points over the strongest feature-based model, 6.17 points over the leading time-aware alternatives, and 5.11 points over related models, while achieving near-zero false alarms and false negatives. To assess real-world feasibility, we deploy A-THENA on the Raspberry Pi Zero 2 W, demonstrating its ability to perform real-time intrusion detection with minimal latency and
memory usage. These results establish A-THENA as an agile, practical, and highly effective solution for securing IoT networks.
Read the full abstract ▾
All authors Ioannis Panopoulos, Maria Lamprini A. Bartsioka, Sokratis Nikolaidis, Stylianos I. Venieris, Dimitra I. Kaklamani, Iakovos S. Venieris
Machine Learning · Cross-listed from cs.NE
On the Role of Preprocessing and Memristor Dynamics in Reservoir Computing for Image Classification
Rishona Daniels, Duna Wattad, Ronny Ronen et al. (+2 more)
Reservoir computing (RC) is an emerging recurrent neural network architecture that has attracted growing
attention for its low training cost and modest hardware requirements. Memristor-based
circuits are particularly promising for RC, as their intrinsic dynamics can reduce network size and parameter overhead in tasks such as time-series prediction and image recognition. Although RC has been demonstrated with several memristive devices, a comprehensive evaluation of device-level requirements remains limited. In this paper, we analyze and explain the operation of a parallel delayed feedback network (PDFN) RC architecture with volatile memristors, focusing on how device characteristics – such as decay rate, quantization, and variability – affect reservoir performance. We further discuss strategies to improve data representation in the reservoir using preprocessing methods and suggest potential improvements. The proposed approach achieves 95.89% classification accuracy on MNIST, comparable with the best reported memristor-based RC implementations. Furthermore, the method maintains high robustness under 20% device variability, achieving an accuracy of up to 94.2%. These results demonstrate that volatile memristors can support reliable spatio-temporal information processing and reinforce their potential as key building blocks for compact, high-speed, and energy-efficient neuromorphic computing systems.
Read the full abstract ▾
All authors Rishona Daniels, Duna Wattad, Ronny Ronen, David Saad, Shahar Kvatinsky
Machine Learning · Cross-listed from cs.SE
Verifying Machine Learning Interpretability Requirements through Provenance
Lynn Vonderhaar, Juan Couder, Daryela Cisneros et al. (+1 more)
Machine Learning (ML) Engineering is a growing field that necessitates an increase in the rigor of ML development. It draws many ideas from software engineering and more specifically, from requirements engineering. Existing literature on ML Engineering defines quality models and Non-Functional Requirements (NFRs) specific to ML, in particular interpretability being one such NFR. However, a major challenge occurs in verifying ML NFRs, including interpretability. Although existing literature defines interpretability in terms of ML, it remains an immeasurable requirement, making it impossible to definitively confirm whether a model meets its interpretability requirement. This paper shows how ML provenance can be used to verify ML interpretability requirements. This work provides an approach for how ML engineers can save various types of model and data provenance to make the model's behavior transparent and interpretable. Saving this data forms the basis of quantifiable Functional Requirements (FRs) whose verification in turn verifies the interpretability NFR. Ultimately, this paper contributes a method to verify interpretability NFRs for ML models.
Read the full abstract ▾
All authors Lynn Vonderhaar, Juan Couder, Daryela Cisneros, Omar Ochoa
Machine Learning · Cross-listed from stat.ML
A Kernel Nonconformity Score for Multivariate Conformal Prediction
Louis Meyer and Wenkai Xu
Multivariate conformal prediction requires nonconformity scores that compress residual vectors into scalars while preserving certain implicit
geometric structure of the residual distribution. We introduce a Multivariate Kernel Score (MKS) that produces prediction regions that explicitly adapt to this geometry. We show that the proposed score resembles the Gaussian process posterior variance, unifying
Bayesian uncertainty quantification with the coverage guarantees of frequentist-type. Moreover, the MKS can be decomposed into an anisotropic Maximum Mean Discrepancy (MMD) that interpolates between kernel density estimation and covariance-weighted distance. We prove finite-sample coverage guarantees and establish convergence rates that depend on the effective rank of the kernel-based covariance operator rather than the ambient dimension, enabling dimension-free adaptation. On regression tasks, the MKS reduces the volume of prediction regions significantly, compared to ellipsoidal baselines while maintaining nominal coverage, with larger gains at higher dimensions and tighter coverage levels.
Read the full abstract ▾
Machine Learning · Cross-listed from cs.AI
CoFEE: Reasoning Control for LLM-Based Feature Discovery
Maximilian Westermann, Ben Griffin, Aaron Ontoyin Yin et al. (+6 more)
Feature discovery from complex unstructured data is fundamentally a
reasoning problem: it requires identifying abstractions that are predictive of a target outcome while avoiding leakage, proxies, and post-outcome signals. With the introduction of ever-improving Large
Language Models (LLMs), our method provides a structured method for addressing this challenge. LLMs are well suited for this task by being able to process large amounts of information, but unconstrained feature generation can lead to weak features. In this work, we study
reasoning control in LLMs by inducing cognitive behaviors for improving feature discovery. We introduce CoFEE (Cognitive Feature Engineering Engine), a
reasoning control framework that enforces cognitive behaviors in how the LLM reasons during feature discovery. From a machine learning perspective, these cognitive behaviors act as structured inductive biases over the space of candidate features generated by the model. These behaviors have been exploited with success in ML models, and include backward chaining from outcomes, subgoal decomposition, verification against observability and leakage criteria, and explicit backtracking of rejected
reasoning paths. In a controlled comparison, we show that enforcing cognitive behaviors yields features with higher empirical predictability than those under unconstrained vanilla LLM
prompts. CoFEE achieves an average Success Rate Score that is 15.2% higher than the vanilla approach, while generating 29% fewer features and reducing costs by 53.3%. Using held-out feature evaluation, we assess whether cognitively induced features generalize beyond the data used for discovery. Our results indicate that, in our evaluated setting,
reasoning control is associated with improvements in quality and efficiency of LLM-based feature discovery.
Read the full abstract ▾
All authors Maximilian Westermann, Ben Griffin, Aaron Ontoyin Yin, Zakari Salifu, Yagiz Ihlamur, Kelvin Amoaba, Joseph Ternasky, Fuat Alican, Yigit Ihlamur
Machine Learning · Cross-listed from cs.AI
Separable Expert Architecture: Toward Privacy-Preserving LLM Personalization via Composable Adapters and Deletable User Proxies
Chris Schneider, Philipp Schoenegger and Ben Bariach
Current model training approaches incorporate user information directly into shared weights, making individual data removal computationally infeasible without retraining. This paper presents a three-layer architecture that decouples personal data from shared weights by combining a static base model, composable domain-expert LoRA adapters that shape behavior without imparting user data, and per-user proxy artefacts whose deletion constitutes deterministic unlearning. Evaluation on Phi-3.5-mini and Llama-3.1-8B confirms per-user differentiation in which personal data influences outputs while remaining isolated, verified by a return to baseline after proxy removal (KL divergence of approximately 0.21 nats, 82-89% verification pass rate) and near-zero cross-user contamination. Because user-specific information never enters shared weights, the architecture mitigates model inversion, membership inference, and training-data extraction against shared model components by construction. The approach converts machine unlearning from an intractable weight-editing problem into a deterministic deletion operation that preserves personalization alongside
privacy-enhancing guarantees and is compatible with differentially private
stochastic gradient descent (DP-SGD) for
privacy-preserving shared model improvement.
Read the full abstract ▾
Machine Learning
Hybrid Deep Learning Approach for Coupled Demand Forecasting and Supply Chain Optimization
Nusrat Yasmin Nadia, Md Habibul Arif, Habibor Rahman Rabby et al. (+3 more)
Supply chain resilience and efficiency are vital in industries characterized by volatile demand and uncertain supply, such as textiles and personal protective equipment (PPE). Traditional
forecasting and optimization approaches often operate in isolation, limiting their real-world effectiveness. This paper proposes a Hybrid AI Framework for Demand-Supply
Forecasting and Optimization (HAF-DS), which integrates a Long Short-Term
Memory (LSTM)-based demand
forecasting module with a mixed integer linear programming (MILP) optimization layer. The LSTM captures temporal and contextual demand dependencies, while the optimization layer prescribes cost-efficient replenishment and allocation decisions. The framework jointly minimizes
forecasting error and operational cost through
embedding-based feature representation and recurrent neural architectures. Experiments on textile sales and supply chain
datasets show significant performance gains over statistical and deep learning baselines. On the combined
dataset, HAF-DS reduced Mean Absolute Error (MAE) from 15.04 to 12.83 (14.7%), Root Mean Squared Error (RMSE) from 19.53 to 17.11 (12.4%), and Mean Absolute Percentage Error (MAPE) from 9.5% to 8.1%. Inventory cost decreased by 5.4%, stockouts by 27.5%, and service level rose from 95.5% to 97.8%. These results confirm that coupling predictive
forecasting with prescriptive optimization enhances both accuracy and efficiency, providing a scalable and adaptable solution for modern textile and PPE supply chains.
Read the full abstract ▾
All authors Nusrat Yasmin Nadia, Md Habibul Arif, Habibor Rahman Rabby, Md Iftekhar Monzur Tanvir, Md. Jakir Hossen, M. F. Mridha
Machine Learning
A temporal deep learning framework for calibration of low-cost air quality sensors
Arindam Sengupta, Tony Bush, Ben Marner et al. (+2 more)
Low-cost air quality sensors (LCS) provide a practical alternative to expensive regulatory-grade instruments, making dense urban monitoring networks possible. Yet their adoption is limited by calibration challenges, including sensor drift, environmental cross-sensitivity, and variability in performance from device to device. This work presents a deep learning framework for calibrating LCS measurements of PM$_{2.5}$, PM$_{10}$, and NO$_2$ using a Long Short-Term
Memory (LSTM) network, trained on co-located reference data from the OxAria network in Oxford, UK. Unlike the Random Forest (RF) baseline, which treats each observation independently, the proposed approach captures temporal dependencies and delayed environmental effects through sequence-based learning, achieving higher $R^2$ values across training, validation, and test sets for all three pollutants. A feature set is constructed combining time-lagged parameters, harmonic encodings, and interaction terms to improve generalization on unseen temporal windows. Validation of unseen calibrated values against the Equivalence Spreadsheet Tool 3.1 demonstrates regulatory compliance with expanded uncertainties of 22.11% for NO$_2$, 12.42% for PM$_{10}$, and 9.1% for PM$_{2.5}$.
Read the full abstract ▾
All authors Arindam Sengupta, Tony Bush, Ben Marner, Jose Miguel Pérez, Soledad Le Clainche
Machine Learning
Generalizing Numerical Reasoning in Table Data through Operation Sketches and Self-Supervised Learning
Hanjun Cho, Gahyun Yoo, Hanseong Kim et al. (+1 more)
Numerical
reasoning over expert-domain tables often exhibits high in-domain accuracy but limited robustness to domain shift. Models trained with supervised fine-tuning (SFT) on specific
datasets tend to rely on header-operation shortcuts rather than structural
reasoning. We introduce TaNOS, a continual pre-training framework comprising three components: (i) header anonymization to reduce lexical memorization, (ii) operation sketches that provide minimal structural cues, and (iii) self-supervised pretraining that constructs correctness-guaranteed program-question pairs from given tables in a program-first manner. By decoupling domain semantics and numerical operation structure, TaNOS improves the transferability of numerical
reasoning. Applied to an 8B instruction-tuned model, TaNOS achieves 80.13% execution accuracy on FinQA with only 10% train data, outperforming SFT baseline (73.97%) with full train data and proprietary models such as GPT-5, Gemini-2.5-Pro. Furthermore, in the domain-shift experiments, TaNOS displays nearly-negligible cross-domain gap (<2pp) when standard SFT shows over 10pp gap. These results suggest that structural guidance with operation sketches, header-agnostic representations, and correctness-guaranteed self-supervision can improve the robustness of numerical
reasoning across diverse expert-domain tables.
Read the full abstract ▾
All authors Hanjun Cho, Gahyun Yoo, Hanseong Kim, Jay-Yoon Lee
Machine Learning
Drug Synergy Prediction via Residual Graph Isomorphism Networks and Attention Mechanisms
Jiyan Song, Wenyang Wang, Chengcheng Yan et al. (+2 more)
In the treatment of complex diseases, treatment regimens using a single drug often yield limited efficacy and can lead to drug resistance. In contrast, combination drug therapies can significantly improve therapeutic outcomes through synergistic effects. However, experimentally validating all possible drug combinations is prohibitively expensive, underscoring the critical need for efficient computational prediction methods. Although existing approaches based on deep learning and graph neural networks (GNNs) have made considerable progress, challenges remain in reducing structural bias, improving generalization capability, and enhancing model interpretability. To address these limitations, this paper proposes a collaborative prediction graph neural network that integrates molecular structural features and
cell-line genomic profiles with drug-drug interactions to enhance the prediction of synergistic effects. We introduce a novel model named the Residual Graph Isomorphism Network integrated with an
Attention mechanism (ResGIN-Att). The model first extracts multi scale topological features of drug molecules using a residual graph isomorphism network, where residual connections help mitigate over-smoothing in deep layers. Subsequently, an adaptive Long Short-Term
Memory (LSTM) module fuses structural information from local to global scales. Finally, a cross-
attention module is designed to explicitly model drug-drug interactions and identify key chemical substructures. Extensive experiments on five public
benchmark datasets demonstrate that ResGIN-Att achieves competitive performance, comparing favorably against key baseline methods while exhibiting promising generalization capability and robustness.
Read the full abstract ▾
All authors Jiyan Song, Wenyang Wang, Chengcheng Yan, Zhiquan Han, Feifei Zhao
Machine Learning · Cross-listed from cs.CL
Cross-Domain Data Selection and Augmentation for Automatic Compliance Detection
Fariz Ikhwantri and Dusica Marijan
Automating the detection of regulatory compliance remains a challenging task due to the complexity and variability of legal texts. Models trained on one regulation often fail to generalise to others. This limitation underscores the need for principled methods to improve cross-domain transfer. We study data selection as a strategy to mitigate negative transfer in compliance detection framed as a natural
language inference (NLI) task. Specifically, we evaluate four approaches for selecting augmentation data from a larger source domain: random sampling, Moore-Lewis's cross-
entropy difference, importance weighting, and
embedding-based
retrieval. We systematically vary the proportion of selected data to analyse its effect on cross-domain adaptation. Our findings demonstrate that targeted data selection substantially reduces negative transfer, offering a practical path toward scalable and reliable compliance automation across heterogeneous regulations.
Read the full abstract ▾
Machine Learning
Dynamical Priors as a Training Objective in Reinforcement Learning
Sukesh Subaharan
Standard reinforcement learning (RL) optimizes policies for reward but imposes few constraints on how decisions evolve over time. As a result, policies may achieve high performance while exhibiting temporally incoherent behavior such as abrupt confidence shifts, oscillations, or degenerate inactivity. We introduce Dynamical Prior Reinforcement Learning (DP-RL), a training framework that augments policy gradient learning with an auxiliary loss derived from external state dynamics that implement evidence accumulation and hysteresis. Without modifying the reward, environment, or policy architecture, this prior shapes the temporal
evolution of action probabilities during learning. Across three minimal environments, we show that dynamical priors systematically alter decision trajectories in task-dependent ways, promoting temporally structured behavior that cannot be explained by generic smoothing. These results demonstrate that training objectives alone can control the temporal geometry of decision-making in RL
agents.
Read the full abstract ▾
Machine Learning
Conditional anomaly detection with soft harmonic functions
Michal Valko, Branislav Kveton, Hamed Valizadegan et al. (+2 more)
In this paper, we consider the problem of conditional anomaly detection that aims to identify data instances with an unusual response or a class label. We develop a new non-parametric approach for conditional anomaly detection based on the soft harmonic solution, with which we estimate the confidence of the label to detect anomalous mislabeling. We further regularize the solution to avoid the detection of isolated examples and examples on the boundary of the distribution support. We demonstrate the efficacy of the proposed method on several synthetic and UCI ML
datasets in detecting unusual labels when compared to several baseline approaches. We also evaluate the performance of our method on a real-world electronic health record
dataset where we seek to identify unusual patient-management decisions.
Read the full abstract ▾
All authors Michal Valko, Branislav Kveton, Hamed Valizadegan, Gregory F. Cooper, Milos Hauskrecht
Machine Learning
Tempered Sequential Monte Carlo for Trajectory and Policy Optimization with Differentiable Dynamics
Heng Yang
We propose a sampling-based framework for finite-horizon trajectory and policy optimization under differentiable dynamics by casting controller design as inference. Specifically, we minimize a KL-regularized expected trajectory cost, which yields an optimal "Boltzmann-tilted" distribution over controller parameters that concentrates on low-cost solutions as temperature decreases. To sample efficiently from this sharp, potentially
multimodal target, we introduce tempered sequential Monte Carlo (TSMC): an annealing scheme that adaptively reweights and resamples particles along a tempering path from a prior to the target distribution, while using
Hamiltonian Monte Carlo rejuvenation to maintain diversity and exploit exact gradients obtained by differentiating through trajectory rollouts. For policy optimization, we extend TSMC via (i) a deterministic empirical approximation of the initial-state distribution and (ii) an extended-space construction that treats rollout randomness as auxiliary variables. Experiments across trajectory- and policy-optimization
benchmarks show that TSMC is broadly applicable and compares favorably to state-of-the-art baselines.
Read the full abstract ▾
Machine Learning · Cross-listed from cs.CV
VARestorer: One-Step VAR Distillation for Real-World Image Super-Resolution
Yixuan Zhu, Shilin Ma, Haolin Wang et al. (+6 more)
Recent advancements in visual autoregressive models (VAR) have demonstrated their effectiveness in image generation, highlighting their potential for real-world image super-resolution (Real-ISR). However, adapting VAR for ISR presents critical challenges. The next-scale prediction mechanism, constrained by causal
attention, fails to fully exploit global low-quality (LQ) context, resulting in blurry and inconsistent high-quality (HQ) outputs. Additionally, error accumulation in the iterative prediction severely degrades coherence in ISR task. To address these issues, we propose VARestorer, a simple yet effective
distillation framework that transforms a pre-trained text-to-image VAR model into a one-step ISR model. By leveraging distribution matching, our method eliminates the need for iterative refinement, significantly reducing error propagation and inference time. Furthermore, we introduce pyramid image conditioning with cross-scale
attention, which enables bidirectional scale-wise interactions and fully utilizes the input image information while adapting to the autoregressive mechanism. This prevents later LQ
tokens from being overlooked in the
transformer. By fine-tuning only 1.2% of the model parameters through parameter-efficient adapters, our method maintains the expressive power of the original VAR model while significantly enhancing efficiency. Extensive experiments show that VARestorer achieves state-of-the-art performance with 72.32 MUSIQ and 0.7669 CLIPIQA on DIV2K
dataset, while accelerating inference by 10 times compared to conventional VAR inference.
Read the full abstract ▾
All authors Yixuan Zhu, Shilin Ma, Haolin Wang, Ao Li, Yanzhe Jing, Yansong Tang, Lei Chen, Jiwen Lu, Jie Zhou
Machine Learning · Cross-listed from stat.ML
A single algorithm for both restless and rested rotting bandits
Julien Seznec, Pierre Ménard, Alessandro Lazaric et al. (+1 more)
In many application domains (e.g., recommender systems, intelligent tutoring systems), the rewards associated to the actions tend to decrease over time. This decay is either caused by the actions executed in the past (e.g., a user may get bored when songs of the same genre are recommended over and over) or by an external factor (e.g., content becomes outdated). These two situations can be modeled as specific instances of the rested and restless bandit settings, where arms are rotting (i.e., their value decrease over time). These problems were thought to be significantly different, since Levine et al. (2017) showed that state-of-the-art
algorithms for restless bandit perform poorly in the rested rotting setting. In this paper, we introduce a novel
algorithm, Rotting Adaptive Window UCB (RAW-UCB), that achieves near-optimal regret in both rotting rested and restless bandit, without any prior knowledge of the setting (rested or restless) and the type of non-stationarity (e.g., piece-wise constant, bounded variation). This is in striking contrast with previous negative results showing that no
algorithm can achieve similar results as soon as rewards are allowed to increase. We confirm our theoretical findings on a number of synthetic and
dataset-based experiments.
Read the full abstract ▾
All authors Julien Seznec, Pierre Ménard, Alessandro Lazaric, Michal Valko
Machine Learning
A Green-Integral-Constrained Neural Solver with Stochastic Physics-Informed Regularization
Mohammad Mahdi Abedi, David Pardo and Tariq Alkhalifah
Standard physics-informed neural networks (PINNs) struggle to simulate highly oscillatory Helmholtz solutions in heterogeneous media because pointwise minimization of second-order PDE residuals is computationally expensive, biased toward smooth solutions, and requires artificial absorbing boundary layers to restrict the solution. To overcome these challenges, we introduce a Green-Integral (GI) neural solver for the acoustic Helmholtz equation. It departs from the PDE-residual-based formulation by enforcing wave physics through an integral representation that imposes a nonlocal constraint. Oscillatory behavior and outgoing radiation are encoded directly through the integral kernel, eliminating second-order spatial derivatives and enforcing physical solutions without additional boundary layers. Theoretically, optimizing this GI loss via a neural network acts as a spectrally tuned preconditioned iteration, enabling convergence in heterogeneous media where the classical Born series diverges. By exploiting FFT-based convolution to accelerate the GI loss evaluation, our approach substantially reduces GPU
memory usage and training time. However, this efficiency relies on a fixed regular grid, which can limit local resolution. To improve local accuracy in strong scattering regions, we also propose a hybrid GI+PDE loss, enforcing a lightweight Helmholtz residual at a small number of nonuniformly sampled collocation points. We evaluate our method on seismic
benchmark models characterized by structural contrasts and subwavelength heterogeneity at frequencies up to 20Hz. GI-based training consistently outperforms PDE-based PINNs, reducing computational cost by over a factor of ten. In models with localized scattering, the hybrid loss yields the most accurate reconstructions, providing a stable, efficient, and physically grounded alternative.
Read the full abstract ▾
Machine Learning
Even More Guarantees for Variational Inference in the Presence of Symmetries
Lena Zellinger and Antonio Vergari
When approximating an intractable density via variational inference (VI) the variational family is typically chosen as a simple parametric family that very likely does not contain the target. This raises the question: Under which conditions can we recover characteristics of the target despite misspecification? In this work, we extend previous theoretical results on robust VI with location-scale families under target
symmetries in two substantial ways: (1) We open them up to a wider range of divergences by providing sufficient conditions for exact recovery of the target mean and correlation
matrix when using the forward Kullback-Leibler divergence and $\alpha$-divergences. (2) By doing so, we find that we can drop the restrictive assumption of a log-concave target made in previous work, allowing us to give guarantees for a wider range of targets, including multi-modal ones. In our experiments, we show how our guarantees can serve as guidelines for the choice of the variational family and $\alpha$-value and we illustrate on a diverse set of examples how and why optimization can fail in the absence of our sufficient conditions.
Read the full abstract ▾
Machine Learning
Supervised Learning Has a Geometric Blind Spot
Vishal Rajput
Ordinary supervised training minimises the task loss and then stops. It never pays for how far the representation moves when the input is nudged along directions that helped fit training labels—including directions that are nuisance at deployment. We call that leftover sensitivity the
geometric blind spot of empirical risk minimisation. In a Gaussian linear model where the nuisance enters the label conditional and the decoder has finite Lipschitz constant, population MSE forces a floor on linearised representation drift. The same distinction predicts a failure mode of
adversarial training: Jacobian magnitude can fall while clean class geometry worsens. We track that dissociation with a class-layout score and study isotropic encoder matching—penalising the squared distance between phi(x) and phi(x+delta) for Gaussian delta under a task-loss cap—when nuisance axes are unknown. On a
Vision Transformer trained from scratch on CIFAR-10, projected gradient descent attains the smallest Jacobian Frobenius yet the worst clean layout score (1.353+/-0.020 over three seeds), above task-only training (1.093); isotropic matching attains the best (0.904). The drift floor is proved for the linear-Gaussian case; deep nets and cross-task orderings are protocol empirics. Design rule: report class-layout geometry beside the task score; prefer isotropic encoder matching when axes are unknown.
Read the full abstract ▾
Machine Learning
Relocation of compact sets in $\mathbb{R}^n$ by diffeomorphisms and linear separability of datasets in $\mathbb{R}^n$
Xiao-Song Yang, Xuan Zhou and Qi Zhou
Relocation of compact sets in an $n$-dimensional
manifold by self-diffeomorphism is of its own interest as well as significant potential applications to data classification in data science. This paper presents a theory for relocating a finite number of compact sets in $\mathbb{R}^n$ to be relocated to arbitrary target domains in $\mathbb{R}^n$ by diffeomorphisms of $\mathbb{R}^n$. Furthermore, we prove that for any such collection, there exists a differentiable
embedding into $\mathbb{R}^{n+1}$ such that their images become linearly separable. As applications of the established theory, we show that a finite number of compact
datasets in $\mathbb{R}^n$ can be made linearly separable by width-$n$ deep neural networks (DNNs) with Leaky-ReLU, ELU, or SELU activation functions, under a mild condition. In addition, we show that any finite number of mutually disjoint compact
datasets in $\mathbb{R}^n$ can be made linearly separable in $\mathbb{R}^{n+1}$ by a width-$(n+1)$ DNN.
Read the full abstract ▾
Machine Learning
Channel-Free Human Activity Recognition via Inductive-Bias-Aware Fusion Design for Heterogeneous IoT Sensor Environments
Tatsuhito Hasegawa
Human activity recognition (HAR) in Internet of Things (IoT) environments must cope with heterogeneous sensor settings that vary across
datasets, devices, body locations, sensing modalities, and channel compositions. This heterogeneity makes conventional channel-fixed models difficult to reuse across sensing environments because their input representations are tightly coupled to predefined channel structures. To address this problem, we investigate strict channel-free HAR, in which a single shared model performs inference without assuming a fixed number, order, or semantic arrangement of input channels, and without relying on sensor-specific input layers or
dataset-specific channel templates. We argue that fusion design is the central issue in this setting. Accordingly, we propose a channel-free HAR framework that combines channel-wise encoding with a shared encoder, metadata-conditioned late fusion via conditional batch normalization, and joint optimization of channel-level and fused predictions through a combination loss. The proposed model processes each channel independently to handle varying channel configurations, while sensor metadata such as body location, modality, and axis help recover structural information that channel-independent processing alone cannot retain. In addition, the joint loss encourages both the discriminability of individual channels and the consistency of the final fused prediction. Experiments on PAMAP2, together with robustness analysis on six HAR
datasets, ablation studies, sensitivity analysis, efficiency evaluation, and cross-
dataset transfer learning, demonstrate three main findings...
Read the full abstract ▾
Machine Learning
mcdok at SemEval-2026 Task 13: Finetuning LLMs for Detection of Machine-Generated Code
Adam Skurla, Dominik Macko and Jakub Simko
Multi-domain detection of the machine-generated code snippets in various programming
languages is a challenging task. SemEval-2026 Task~13 copes with this challenge in various angles, as a binary detection problem as well as attribution of the source. Specifically, its subtasks also cover generator LLM family detection, as well as a hybrid code co-generated by humans and machines, or adversarially modified codes hiding its origin. Our submitted systems adjusted the existing mdok approach (focused on machine-generated text detection) to these specific kinds of problems by exploring various base models, more suitable for code understanding. The results indicate that the submitted systems are competitive in all three subtasks. However, the margins from the top-performing systems are significant, and thus further improvements are possible.
Read the full abstract ▾