Machine Learning
Physics-Informed Neural Networks for Discovering Periodic Orbits in the Gravitational Three-Body Problem
Nikolaos Kollias and Nikolaos Matzakos
Locating periodic solutions of chaotic dynamical systems normally requires an initial guess close enough to the target orbit for numerical continuation or gradient-based search to converge. We show that Physics-Informed Neural Networks (PINNs) trained on sparse, noisy observations without initial conditions recover periodic orbits of the gravitational three-body problem, including orbit families absent from the training data. The method rests on a second-order ODE formulation, fixed-frequency
Fourier features, percentile-based adaptive refinement, and a trainable scaling parameter, each validated on forward problems. Across two 100-seed ensembles, $23$–$25\%$ of runs converge to families not present in the training data. We then ask what determines which family emerges. Two $\chi^2$ tests give a consistent answer: changing the training data source significantly shifts the distribution of recovered families ($p < 0.001$, Cramér's $V = 0.339$), whereas switching between the two initialization distributions tested does not ($p = 0.620$, $V = 0.094$). The random seed selects which family a given run recovers; the distribution the weights are drawn from does not shift the aggregate frequencies, but the training data does. The evidence is empirical: we do not characterize the loss landscape analytically, and PINNs remain slower than conventional integrators on well-posed initial-value problems. What the experiments establish is that the recovered orbits are verifiable rather than merely plausible: the identified ones refine to genuine periodic solutions, a network trained on Lagrange data recovers the figure-eight choreography (Li–Liao class I.A.1, matched to seven significant digits in $T^*$), and one trained on figure-eight data recovers a Broucke–Hadjidemetriou–Hénon orbit closing to $\delta_T < 10^{-9}$.
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Machine Learning · Cross-listed from cs.CV
To Erase, or Not to Erase: Robust Training-Free Concept Erasure with Preservation aware Adaptive Ranked Subspace Expansion
Shaswati Saha, Rajasekhar Anguluri and Manas Gaur
Concept erasure techniques (CETs) edit text-to-image
diffusion models to erase undesired targets such as NSFW content or copyrighted styles, while preserving model utility on benign concepts. Current CETs face a trade-off between erasure robustness and utility: stronger edits erase the target more reliably but degrade utility on non-target concepts, and vice versa. This stems from how existing methods define what to erase and what to preserve. Many CETs rely on static concept banks specified manually, generated by LLMs, or selected by CLIP image-text similarity. Such banks do not model how
prompts steer the model during denoising, leaving it vulnerable to triggers that reintroduce the target while suppressing nearby benign concepts. We present Preservation-aware Adaptive Ranked Subspace Expansion (PARSE), a training-free framework for robust concept erasure in latent
diffusion models. Given a target, PARSE queries the
diffusion model with classifier-free guidance to dynamically discover target-inducing erase concepts and nearby retain concepts in the model vocabulary. It then edits the cross-
attention value space with a preservation-aware projection that removes target directions while leaving retain directions intact. For triggers beyond this vocabulary-indexed space, PARSE iteratively searches for re-emergence triggers by textual inversion and adaptively expands the erased subspace only when a new trigger direction does not conflict with retain semantics. We also introduce the Balanced Erasure Utility Score (BEUS), which combines robustness (ASR under multiple attacks) and utility preservation (FID) via bounded monotone transforms and harmonic mean aggregation. Experiments on NSFW, artistic style, and object erasure, with a large-scale robustness-utility analysis over many CET baselines, show that PARSE erases multiple concepts robustly without sacrificing post-edit utility.
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Machine Learning
Learning Sampling Parameters for Diffusion Models
Arisrei Lim and Yossi Gandelsman
Text-to-image
diffusion models expose many inference-time sampling parameters, including
prompts, negative
prompts, classifier-free guidance scales, and noise schedules. These parameters are typically manually chosen once and then held fixed across
prompts and denoising timesteps, even though different
prompts and stages of generation can benefit from different parameter values. We introduce LeSAMP, a framework for learning
prompt-conditioned, timestep-varying sampling parameters. We formulate parameter selection as a reinforcement learning problem: Given a user
prompt, a large
language model is trained to emit schedules for the chosen sampling parameters. We optimize our model using rewards from human preference models and VLM-as-a-judge. We evaluate our model on Flux.1 [dev] and Stable
Diffusion 3.5, and find that compared to baselines, LeSAMP has a win rate of up to 68.12% using human preference scores and 73.37% using VLM-as-a-judge. These gains are validated in a user study where we achieve win rates of up to 59.46% over previous baselines. Our results suggest that learned sampling-parameter policies provide a complementary approach to existing post-training methods for improving
diffusion model outputs.
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Machine Learning
An adaptive multi-fuzzy logic model for diagnosing transformer faults using dynamic weight optimization
Kim-Anh Nguyen, Huy Hoang Le and Ba Tu Phung
Dissolved gas analysis (DGA) is crucial for diagnosing early power
transformer failures. Traditional DGA interpretation methods like Duval Triangle, IEC ratio, Roger ratio, Doernenburg ratio and Key Gas are inconsistent and vary in accuracy, especially for multiple fault conditions. We propose an Adaptive Multi-Fuzzy Logic (AMFL) model integrating multiple DGA methods with fuzzy logic and a dynamic weight adjustment mechanism. Unlike existing approaches with fixed weights, this system iteratively evaluates each method's diagnostic performance, identifies multiple fault types, and adjusts weights based on fault prediction accuracy. A feedback-based optimization recalibrates weights after each cycle to ensure optimal solution convergence. The model, implemented in MATLAB/Simulink, is validated against DGA
datasets with known error conditions. Results show the AMFL model significantly improves diagnostic accuracy, especially in complex error scenarios, and enhances adaptability to new
datasets. Comparative analysis demonstrates the proposed method outperforms traditional fixed weight multi-fuzzy systems in accuracy, consistency, and reliability of error detection. This work provides a robust, flexible diagnostic tool for
transformer condition monitoring and supports more accurate asset management decisions.
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Machine Learning
Charging Phase Health Indicators for Battery State-of-Health Estimation: A Systematic Comparison of CC, CV, and Combined Approaches under Cross-Battery Validation
Huy Hoang Le and Kim-Anh Nguyen
Accurate State-of-Health estimation is essential for safe battery operation and cost-effective maintenance. Although numerous health indicators have been derived from constant-current (CC) and constant-voltage (CV) charging phases, their effectiveness under realistic cross-battery validation remains insufficiently studied. This work addresses this gap through a systematic comparison of CC-only, CV-only, and combined indicator sets using rigorous Leave-One-Battery-Out (LOBO) validation on the NASA battery aging
dataset. Four CV-phase indicators and CC phase duration are evaluated individually and in combination. Results show that the combined CC+CV approach achieves the best performance (R2 = 0.874), confirming that CC and CV phases capture complementary degradation information. Moreover, a 119% performance gap is observed between standard 5-fold cross-validation and LOBO validation, indicating that conventional evaluation overestimates practical accuracy. Based on these findings, practical guidelines are provided for indicator selection under data and computational constraints.
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Machine Learning
A Multi-stage Constrained Optimization Framework for Data-driven Problems
Ye Shi
Variational autoencoders (VAEs) transform high-dimensional, often noisy data into a compact latent representation, making downstream optimization more tractable. Three challenges persist in VAE-based constrained optimization: (i) sampling effectively within the latent space, (ii) identifying the active decision variables that actually influence the objective and constraints, and (iii) enforcing constraints without destabilizing training. We propose a Multi-stage Constrained Optimization Framework (MCOF). First, an
entropy-constrained VAE (EC-VAE) coupled with a feature selector embeds objective and constraint information into a designated subset of latent variables, so that optimization proceeds over a low-dimensional subspace while the remaining coordinates supply solution diversity. Second, a Uniform Transformation (UT) module applies a per-dimension probability integral transform, replacing the irregular aggregate posterior with a uniform distribution over a bounded box and mitigating posterior collapse and Gaussian mixture bias. Third, a constraint-priority filter method (CPFM) solves the resulting surrogate problem by alternating violation-reduction and objective-reduction steps under a filter acceptance test, returning solutions that are feasible for the learned surrogate to a specified tolerance without requiring multiplier estimation. Finally, unselected latent coordinates are resampled to generate diverse decodings of a single optimized solution. We validate MCOF on a synthetic problem, where we ablate each stage and recover the analytic optimum, and on a ZINC250k drug design task, where the generated molecules satisfy the imposed constraints and are entirely novel relative to the training set.
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Machine Learning · Cross-listed from cs.CR
ATLAS: Automated Approximation of Transformers for Efficient Homomorphic Inference in One Hour
Jianhang Xie, Sicheng Tan, Vishnu Naresh Boddeti et al. (+1 more)
Fully homomorphic encryption (FHE) lets a server run inference on encrypted data with strong
privacy guarantees, but running a
Transformer under FHE is expensive. Its non-linear operations, such as softmax, normalization, and activation, must be replaced with
polynomial approximations that the CKKS scheme supports, and the depth of these approximations dominates inference cost. Existing FHE
Transformers use hand-tuned approximation settings, such as iteration count and
polynomial degree, applied uniformly across layers, models, and tasks. Hand-tuning is slow and error-prone. Even a single uniform setting has about $10^7$ choices, and manual search cannot exploit layer-wise variation. AutoFHE, the only automated method with multi-objective search, targets ReLU-only CNNs and needs full fine-tuning per candidate, which is too costly for
Transformers. Per-layer settings also push the search space to about $10^{85}$ for BERT and ViT and $10^{228}$ for LLaMA3, beyond both manual and fine-tuning-based search. We present ATLAS, a training-free framework that automates this search by treating each layer's approximation setting as a multi-objective optimization over latency and accuracy. The problem is hard: the decision space is large (96 or 256 variables), each configuration takes 70 to 1,000 seconds to evaluate even in cleartext, and 85 to 90 percent of configurations are invalid. ATLAS handles this with a two-stage optimization strategy and a surrogate model, completing the search in about one hour. Compared to an iterative softmax baseline, ATLAS cuts multiplicative depth and end-to-end latency by about 35 percent with little accuracy loss, and works across encoder-only, decoder-only, and
vision Transformers, complementing parallel work on packing and
matrix multiplication.
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All authors Jianhang Xie, Sicheng Tan, Vishnu Naresh Boddeti, Zhichao Lu
Machine Learning
Sparse Gaussian-Mixture-Model Q-Functions via Hadamard Overparametrization for Online Reinforcement Learning
Minh Vu and Konstantinos Slavakis
This paper develops an online, off-policy policy-iteration framework for reinforcement learning (RL), based on sparse Gaussian-mixture-model Q-functions (S-GMM-QFs). The framework reconciles streaming, non-stationary data with the Riemannian structure of the parameter space while handling distributional mismatch through experience replay. S-GMM-QFs are introduced via Hadamard overparametrization, enabling interpretable sparsification through smooth regularization that facilitates Riemannian-based optimization. Overparametrization allows the framework to adaptively identify meaningful components from a large initial pool, yielding sparse models where interpretability emerges naturally from geometry: each component's parameters (means and covariances) explicitly encode its
geometric role in the ambient state-action space. These
geometric roles are learned through online gradient descent on a smooth objective over a (Cartesian-product) Riemannian
manifold. Numerical tests demonstrate that S-GMM-QFs match or exceed deep RL methods while using substantially fewer parameters and achieving faster improvement per observed transition. Notably, parameter efficiency and interpretability combine to maintain strong generalization in low-parameter regimes where sparsified deep RL approaches degrade.
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Machine Learning · Cross-listed from physics.optics
When Every Simulation Counts: Value-Based Reinforcement Learning for Accelerated Photonics Inverse Design
Longying Wen, Feiyang Wu, Jinglin Yu et al. (+3 more)
Photonic-
crystal surface-emitting
lasers (PCSELs) can combine high-power operation with narrow-divergence surface emission, but optimizing coupled parameters requires costly full-wave simulations. Deep Q-network (DQN) optimization can reuse simulated transitions to guide edits, yet which value-learning mechanisms remain reliable under tight simulation budgets is unknown. We address this gap by comparing baseline DQN and six value-based variants for a seven-variable PCSEL design under a shared objective, simulator, 83-call budget, and four matched initializations. Beyond endpoints, we analyze sample efficiency, policy behavior, and physical response to separate learning gains from favorable starts or exploratory jumps. Dueling DQN is the only variant to improve all four seeds. Relative to the first evaluated designs, its selected structures increase the mean quality factor () from to (), reduce wavelength error by 64%, and increase upward power by 47%; compared with baseline DQN, they achieve a higher mean under the same budget. Other variants yield no consistent improvement; Double DQN reproduces baseline trajectories, while Rainbow-lite shows high upside but strong seed dependence. These results identify Dueling DQN as the most reliable configuration tested for simulation-budget-limited PCSEL inverse design and provide a reproducible framework for attributing algorithmic gains in scientific optimization. The source code is publicly available at https://github.com/Longying-Wen/PCSEL-RL.
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All authors Longying Wen, Feiyang Wu, Jinglin Yu, Chongxian Yuan, Renjie Li, Zhaoyu Zhang
Machine Learning
Learning to Optimize: Joint Routing and Flow Allocation on Sparse Non-Euclidean Networks
Haomiao Sun, Fang He, Congyuan Ji et al. (+1 more)
We study an integrated pickup-and-delivery problem on sparse, non-Euclidean networks that jointly optimizes cyclic routing, cargo flow allocation, and cross-cycle service. The tight coupling of these operational constraints creates a complex discrete-continuous decision space with highly restricted feasible regions. To overcome these computational challenges, we propose Double-Channel Graph
Attention (DCGA), an end-to-end reinforcement learning framework. DCGA isolates network reachability and demand-service logic into separate graph channels and constructs valid routes using a simulator-coupled, constraint-informed decoder. Experiments on LinerLib
benchmarks demonstrate that DCGA achieves seconds-level inference and delivers state-of-the-art solution quality on instances beyond a specific scale, with its advantage over existing baselines widening significantly as problem size increases. Supported by extensive stability and ablation analyses, our results demonstrate that this structure-aware learning approach provides an effective, low-latency engine for realistic routing-and-flow optimization.
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All authors Haomiao Sun, Fang He, Congyuan Ji, Xindi Tang
Machine Learning
Extending Fourier Neural Operators for Modeling Parameterized and Coupled PDEs
Cheng Jing, Uvini Balasuriya Mudiyanselage, Abhishek Verma et al. (+3 more)
Parameterized and coupled partial differential equations (PDEs) are central to modeling phenomena in science and engineering, yet neural operator methods that address both aspects remain limited. We extend
Fourier neural operators (FNOs) with minimal architectural modifications along two directions. For parameterized dynamics, we propose a hypernetwork-based modulation that conditions the operator on physical parameters. For coupled systems, we conduct a systematic exploration of architectural choices, examining how operator components can be adapted to balance shared structure with cross-variable interactions while retaining the efficiency of standard FNOs. Evaluations on
benchmark PDEs, including the one-dimensional capacitively coupled
plasma equations and the Gray-Scott system, show that our methods achieve up to 55-72% lower errors than strong baselines, demonstrating the effectiveness of principled modulation and systematic design exploration.
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All authors Cheng Jing, Uvini Balasuriya Mudiyanselage, Abhishek Verma, Kallol Bera, Shahid Rauf, Kookjin Lee
Machine Learning
Generalization bounds and sample complexity for remaining useful life prediction from complete degradation trajectories
Huy Hoang Le and Kim-Anh Nguyen
Data-driven remaining useful life (RUL) prediction requires complete degradation trajectories for training, yet such run-to-failure data are scarce and expensive. Practitioners currently lack principled guidance on how many failure examples suffice for a given model and accuracy target. This paper develops a sample complexity framework for RUL prediction comprising seven main results organised around three themes. First, we establish fundamental learning rates: a distribution-free generalization bound shows that the uniform deviation of the mean squared error decreases as $O(B^{2}\sqrt{p/n})$, where $p$ is the model complexity and $n$ the number of trajectories, and a minimax lower bound proves that the $\Theta(p/n)$ rate is unimprovable.} \rev{Second, we quantify how domain knowledge accelerates learning: incorporating degradation physics reduces data requirements by up to two orders of magnitude for deep networks, a Bernstein-type analysis achieves the minimax-optimal $O(p/n)$ rate under high signal-to-noise conditions, and closed-form penalties reveal when an incorrectly assumed physics model hurts rather than helps. Third, we characterise the impact of data quality: fleet variability induces an irreducible bias$-$variance tradeoff, while right-censored observations suffer an efficiency loss that depends critically on the degradation class.} Closed-form expressions are provided for exponential, power-law, and stretched-exponential degradation. \rev{Cross-domain validation against published turbofan, battery, and bearing
benchmarks confirms the theoretical predictions within a factor of 2$-$3 on average. The results yield practical guidelines for planning data collection, selecting model complexity, and evaluating physics model assumptions in prognostics applications.
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Machine Learning
Local Regularization Does Not Characterize Multiclass PAC Learnability
Eric Hou
Local regularization assigns each hypothesis a test-point-dependent score and predicts with a minimum-score hypothesis consistent with the sample. Asilis et al. asked whether this principle characterizes multiclass PAC learnability. We give a negative answer. There is a countable class of Daniely–Shalev-Shwartz dimension at most two with realizable PAC sample complexity \[ O\!\left(\frac{1}{\varepsilon}\log\frac{1}{\delta}\right), \] that no local regularizer learns. Hypotheses are edges of complete graphs and instances are tournaments. At a test tournament, the scores fix an edge ranking while the training sample independently removes competitors. Cyclic triangles force enough inversions that surviving competitors produce constant population error at arbitrarily large sample sizes.
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Machine Learning · Cross-listed from cs.NE
Constraint-Bound Agnostic Bayesian Optimization: One Model for All Thresholds
Jin Wang, Xi Lin and Handing Wang
Expensive constrained optimization problems in real-world industry design often involve constraint thresholds that are difficult to determine in advance. Engineers may need to adjust constraint thresholds to explore different feasibility-performance trade-offs, requiring solutions under a wide range of threshold settings. However, existing constrained
Bayesian optimization methods treat each threshold configuration independently, leading to repeated optimization and failing to exploit the shared relationship among continuously varying thresholds. To address this challenge, we propose constraint-bound agnostic
Bayesian optimization (CBA-BO), a learning-based framework that learns a parametric constraint model mapping thresholds to optimal solutions. Once learned, CBA-BO directly predicts solutions for arbitrary unseen threshold configurations without additional optimization, with a one-step
Bayesian optimization refinement further improving solution quality. Experiments on
benchmark and engineering problems demonstrate that CBA-BO learns a transferable threshold-solution mapping, enabling efficient prediction and optimization for arbitrary threshold queries. An intent-guided constraint-bound recommendation mechanism is further developed to improve objective performance while satisfying user-specified constraint preferences.
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Machine Learning
PerturbPFN: Probing the Limits of Synthetic Priors in Drug Perturbation Modelling
Yuche Gao, José Miguel Hernández-Lobato and Siyuan Guo
Predicting cellular responses to unseen chemical perturbations is challenging due to unknown targets and mechanisms, high-dimensional expression responses, and limited experimental coverage of the large small-molecule design space. We propose PerturbPFN, a PFN-style amortized model for unknown-target perturbation prediction under a hierarchical synthetic structural prior. Instead of directly regressing high-dimensional expression responses, PerturbPFN infers a latent system graph, sparse atomic intervention targets, and intervention strengths, then propagates their effects through an SCM decoder. The model is trained entirely on prior-predictive synthetic episodes generated from biologically motivated graph and expression simulators, enabling structured in-context learning without test-time gradient updates. We evaluate PerturbPFN on both real single-
cell perturbation data and synthetic
benchmarks, covering effect prediction, target identification, and regulatory structure discovery. Our results show that PerturbPFN offers a complementary trade-off to specialized baselines, achieving competitive perturbation prediction with low inference cost while exposing interpretable intermediate estimates of targets, strengths, and system structure.
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Machine Learning · Cross-listed from cs.GR
Neural Representation of Minimal Surfaces
Jiayin Sun and Albert Chern
We propose a neural representation for minimal surfaces. Unlike prior approaches based on discretization or Physics-Informed Neural Networks (PINNs), where meshes or neural fields are optimized to approximate the governing equations, our method builds on an exact representation, similar to the classical Weierstrass–Enneper parameterization, yielding minimal surfaces up to negligible quadrature error in evaluation. We formulate a training objective for the Plateau problem that optimizes over this representation.
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Machine Learning · Cross-listed from stat.ML
Two-Timescale Hierarchical Reinforcement Learning for Resilient Operations
Young Hyun Cho, Franz Stoll, Will Wei Sun et al. (+2 more)
Unexpected shocks recur in global operations, requiring decision rules that adapt as
market and operating conditions change. Many operational systems also have hierarchical structures in which long-term and short-term decisions pursue a shared objective. We study how hierarchical reinforcement learning can strengthen resilience by adapting these interdependent rules jointly. We develop a two-timescale hierarchical reinforcement learning framework that adapts long-term and short-term policies at their respective time scales. Because the policies are interdependent, we synchronize their updates and prove, to our knowledge, the first convergence guarantees for coupled two-timescale learning. Over $T$ periods, our policies' average gap from an optimal policy pair is $O(T^{-1/2})$, improving to $O(\log T/T)$ when poor decisions produce clearer profit losses. In a used-car case study, inventory replenishment is the long-term decision and customer-arrival pricing the short-term decision. Relative to the strongest partially adaptive
benchmark, the framework increases mean profit by $9.2\%$ under joint demand-supply shocks and by $11.8\%$ under a prolonged shock scenario, while maintaining a more stable profit trajectory over time. Short-term adaptation addresses routine seasonality and one-sided disruptions by responding immediately to changing conditions. Under joint demand-supply shocks, however, it is insufficient alone; long-term adaptation is also needed to create favorable conditions for short-term decisions. Joint adaptation thus yields higher and more stable profits through disruption and recovery. Because many organizations already use hierarchical planning, the framework strengthens operational resilience without altering existing decision structures.
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All authors Young Hyun Cho, Franz Stoll, Will Wei Sun, Guang Lin, Stephan Biller
Machine Learning
Experimentation and Commitment under Reward Shifts
Puping Jiang, Wei Tang and Renyu Zhang
Decision-makers in learning environments face a dilemma when their short-term optimal actions may not favor their long-term benefits the most. To understand the fundamental tradeoff behind the dilemma, we study adaptive experimentation with post-commitment reward shifts. During an experiment phase, the decision-maker may adaptively test multiple options; during a subsequent commitment phase, the decision-maker must commit to a single option, whose reward may differ from its pre-commitment reward. We propose the Reserved Arm Eliminations for Commitment (RAEC)
algorithm, which reserves a predetermined portion of the experiment phase to identify the best post-shift option while using the remaining rounds to minimize short-run regret. We establish regret upper bounds for RAEC across all parameter regimes and matching minimax lower bounds, providing a tight characterization of the cost of balancing short-term performance and long-term commitment. A key implication is that deciding in advance how much of the experiment phase to reserve for the commitment decision is sufficient to achieve the best possible worst-case regret rate; adapting this amount as more data are observed does not improve the rate. We further study extensions with structural knowledge of reward shifts and with concave commitment rewards and portfolio choice. Numerical experiments confirm that our proposed
algorithms achieve the regret predicted by our theory and outperform other baselines.
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Machine Learning
Harmonized Interpretable ECG Waveform Features for Robust Cross-Dataset Clinical Prediction
Jie Lin, Weijie Sun, Sunil V. Kalmady et al. (+4 more)
Electrocardiograms (ECGs) are widely used for cardiovascular risk prediction, yet models often fail to transfer across hospitals because of protocol, population, and measurement differences. We
benchmark cross-
dataset generalization on three tasks - heart failure classification, 30-day all-cause mortality, and 30-day mortality among sinus-rhythm ECGs - using two large cohorts (MIMIC-IV and the Alberta Cohort). To reduce vendor-specific measurement mismatch, we build a harmonized, interpretable feature representation computed directly from raw waveforms: FeatureDB morphology/heart-rate-variability summaries plus compact time-frequency descriptors (autoregressive and wavelet features). We train XGBoost models on this unified feature space and evaluate with patient-disjoint internal and bidirectional external testing. We pre-specify two hypotheses: (H1) external AUROC retains at least 90% of source-site internal AUROC under transfer, and (H2) internal AUROC of the harmonized feature set stays within 10% of
dataset-native machine-measurement models. Across tasks, internal AUROC is 0.79-0.82 and cross-
dataset AUROC is 0.74-0.78, with larger and direction-dependent AUPRC shifts under transfer. As an exploratory
benchmark, an end-to-end ConvNeXt model trained directly on raw ECG waveforms with age and sex achieves higher internal AUROC, while the harmonized representation remains competitive in relative cross-
dataset transfer stability. These findings show that a consistent waveform-derived feature interface preserves performance, supports realistic external validation, and provides a transparent alternative for cross-site clinical prediction.
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All authors Jie Lin, Weijie Sun, Sunil V. Kalmady, Anita Khalafbeigi, Abram Hindle, Padma Kaul, Russell Greiner
Machine Learning
Blood Pressure Estimation from PPG: A Comparative Study of Direct and ECG-Mediated Deep Learning Pipelines
Bo Wu, Haoling Wang, Zhuodiao Kuang et al. (+1 more)
Continuous cuffless blood pressure (BP) monitoring is essential for connected health systems and wearable devices, enabling early detection, longitudinal tracking, and personalized management of cardiovascular disease. Many prior approaches attempt to estimate BP indirectly by reconstructing electrocardiography (ECG) from photoplethysmography (PPG), assuming ECG provides a stronger physiological link to BP. However, ECG sensing is less accessible in wearable settings and may introduce unnecessary complexity. In this work, we first perform a large-scale physiological correlation analysis on the MIMIC-III waveform database, revealing that PPG exhibits substantially stronger coupling with arterial blood pressure (ABP) ($|r|=0.247$, $p<0.001$) than ECG does ($r=0.018$, $p=0.187$), challenging the assumption that ECG provides a superior intermediate representation. Motivated by this insight, we conduct a systematic comparison between direct PPG-to-BP prediction and ECG-mediated pipelines using multiple state-of-the-art deep learning models. Across 1.74M segments from 3,127 patients, direct PPG-to-BP prediction achieves British Hypertension Society Grade A performance ($\mathrm{MAE}_{\mathrm{SBP}} = 4.82 mmHg$, $\mathrm{MAE}_{\mathrm{DBP}} = 4.31 mmHg$), outperforming all ECG-mediated approaches, which achieve only Grade B accuracy. Our findings suggest that accurate continuous BP monitoring can be achieved directly from wearable PPG signals, enabling simpler, more efficient pipelines for real-world connected health systems.
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All authors Bo Wu, Haoling Wang, Zhuodiao Kuang, Kateryna Shapovalenko
Machine Learning
Transfer Learning Architectures for Scalable Multi-Fidelity Bayesian Optimization
Jaewook Lee, Ethan Errington, Christian D. Lorenz et al. (+1 more)
Self-driving laboratories increasingly rely on multi-fidelity
Bayesian optimization (MFBO) to balance cheap, approximate evaluations against scarce, expensive ones, with a predictive surrogate at its core. Gaussian processes (GPs) are the default choice, but they scale poorly as data accumulate and assume a smooth landscape that molecular and materials search spaces routinely violate. Transfer learning offers an alternative suited to this regime: it learns a representation from abundant cheap data and adapts it to sparse expensive data. Despite its use in property prediction, transfer learning has not been tested as the engine of a closed-loop optimization. Here we
benchmark eleven transfer-learning surrogates against four GP methods under an identical selection rule, fidelity budget, and model size, across nine tasks spanning synthetic functions to real chemistry and materials problems. GPs win on smooth, low-dimensional functions but perform worst on molecular and materials problems, where transfer-learning surrogates reach substantially better solutions using far less computation. Because acquisition policy is held fixed across surrogates, this advantage is attributable to the surrogate itself. Uncertainty-driven exploration is not reliably beneficial, and calibration does not predict optimization performance, so greedy exploitation of the transfer-learned mean is the more robust default. Transfer learning is therefore the surrogate of choice for molecular and materials MFBO.
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All authors Jaewook Lee, Ethan Errington, Christian D. Lorenz, Miao Guo
Machine Learning
A Statistical Difference between Single-Layer Learning and Hierarchical Learning in Wide Neural Networks
Sumio Watanabe
Hierarchical neural networks are widely used in artificial intelligence, yet their mathematical properties remain incompletely understood. In the infinite-width limit, two different theoretical frameworks have been proposed. One reduces deep learning to kernel regression with a fixed kernel by assuming that the parameters remain close to their initialization, whereas the other allows the parameters to move away from their initialization, requiring the kernel itself to be optimized. In this paper, we study a three-layer neural network with a finite but large number of hidden units. We show that training the input-to-hidden weights yields a smaller generalization error than keeping them fixed. Furthermore, the latter setting exhibits singularities in the parameter space, whereas the former does not. These findings indicate that singularities play an essential role even in wide neural networks.
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