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2,173 papers

#machine learning Preprint Open access Sep 2026

Explicit Interaction Architectures for Dynamical Learning: A Controlled Study of Structural Inductive Bias

We investigate a structure-first approach to dynamical learning in which the organization of stateful interactions is prescribed explicitly rather than left entirely to a generic recurrent parameterization. We introduce causal recurrent units built from an ordered sequence of local, state-modulated transformations. The construction is motivated by wave-based interaction models, but the units studied here do not impose scattering, passivity, or energy-balance constraints. Because fixed recurrent dynamics, designed reservoir topologies, readout-only learning, and recurrent depth are already well established, the empirical question is deliberately narrower: does the proposed interaction organization provide a useful inductive bias under controlled computational conditions? We compare a one-layer structured model, a two-layer structured model, and a generic echo-state network (ESN), all with 12 recurrent states and the same strictly linear ridge readout. Each model family receives the same random-search budget on calibration data that are disjoint from the final test data, after which the selected hyperparameters are frozen. On a custom nonlinear identification task, the one-layer structured model attains a mean validation NMSE of 2.76 x 10^-4, compared with 3.19 x 10^-4 for the two-layer model and 3.94 x 10^-4 for the ESN. On NARMA10 the ordering reverses: the ESN attains 0.312, compared with 0.348 and 0.357 for the one- and two-layer structured models. Thus, the proposed organization can be competitive and advantageous on one task, but it is not universally superior; moreover, recurrent depth does not provide a systematic benefit under matched state dimension. The results support a task-dependent interpretation of structural inductive bias and position the present architecture as a controlled precursor to stronger wave- and system-theoretic constructions.

Augusto Sarti · 0 citations
#machine learning Preprint Open access Sep 2026

HiMPO: Hindsight-Informed Memory Policy Optimization for Less-Entangled Credit in Long-Horizon Agents

Long-horizon agents rely on memory mechanisms to compress interaction history, but optimizing memory writing faces a distinct credit assignment challenge: a memory update may be rewarded or penalized due to downstream tool failures, noisy observations, or reasoning errors rather than its own contribution. We propose HiMPO, a Hindsight-Informed Memory Policy Optimization framework for assigning less-entangled credit to memory-writing actions in long-horizon agents. HiMPO first estimates the local utility of a memory update by comparing the task-relevant information recoverable from the previous and updated memories under the same pre-write state. It then uses hindsight relevance as a bounded retrospective filter that attenuates memory credit when local utility is not supported by the target outcome. The resulting memory-specific advantage is applied only to memory tokens, while trajectory-level rewards optimize the rest of the agent's behavior. Across judge-based open-domain tasks and objective compressive-memory QA, HiMPO improves over strong memory-based and RL-based baselines while preserving compressed-context efficiency. Controlled interventions and live replay studies further show that HiMPO reduces blame leakage from tool-induced errors, assigns memory credit that aligns with the functional impact of memory writes, and remains robust to noisy training targets.

Jiangze Yan, Yi Shen, Wenjing Zhang et al. · 0 citations
#machine learning Preprint Open access Sep 2026

Three-dimensional Conditional Diffusion Models for Cosmological 21 cm Lightcone Emulation

We investigate conditional diffusion modeling for three-dimensional 21 cm lightcone emulation, focusing on cubes with a sky-plane size of $64\times64$ and a line-of-sight depth up to 1024 cells. Relative to earlier 2D studies, the 3D setting is substantially harder because memory limits enforce very small micro-batches while the underlying voxel distribution is highly skewed and long tailed. We perform controlled comparisons across preprocessing choices, dynamic-range compression settings, architecture depth, and training duration using $25{,}600$ training lightcones and validation ensembles at fixed parameter points. For validation, each reference parameter point contains 800 21cmFAST realizations with independent initial conditions, and we use 800 samples per model and per reference set for the reported ensemble comparisons. We evaluate generated lightcones with complementary diagnostics in both image and summary-statistic spaces: brightness-temperature slices, the global signal, the power spectrum, and reduced scattering coefficients. Across the tested configurations, preprocessing is the dominant factor governing stable training and the resulting physical fidelity. Among the configurations explored here, Yeo-Johnson preprocessing combined with moderate amplitude compression gives the most consistently favorable trade-off, with the strongest quantitative support coming from rankings based on the standard-deviation-normalized mean absolute error ($\mathrm{MAE}_{\rm std}$) of the global signal and qualitatively compatible behavior in the complementary diagnostics. At the same time, visually plausible 3D samples still retain measurable biases in two-point and higher-order statistics. We therefore view the present work as a simulation-level baseline for three-dimensional 21 cm emulation and for future studies that incorporate more realistic observational effects.

Bin Xia, John H. Wise · 0 citations
#machine learning Preprint Open access Sep 2026

DiscoverPhysics: Benchmarking LLMs for Out-of-the-Box Scientific Thinking

Frontier LLMs now perform strongly across a wide range of physics evaluations, but it is hard to disentangle genuine reasoning from recall of established science. We introduce DiscoverPhysics, an interactive benchmark that asks a LLM agent to discover the laws of motion of a simulated world whose physics deliberately deviates from our own. We construct 22 worlds governed by, among others, screened and fractional-power gravity, multi-species couplings, hidden dark-matter-like particles, non-coordinate-free physics, and time-varying interactions. Each world is generated on demand by an N-body simulator, for which the agent proposes several rounds of experiments, observes raw trajectory data, and ultimately submits both a natural-language explanation of the world's physics and a Python implementation of the inferred law. Because solving a world requires the agent to design informative experiments and revise its hypotheses, the benchmark probes long-horizon reasoning over an experimental history. We evaluate submissions along two complementary axes: trajectory MSE on held-out particles and an LLM-judged explanation score following an expert-written rubric assessing conceptual understanding of each world. Across eleven frontier models, we find that the strongest agents pass only half of the worlds and consistently fail on those where latent structure must be uncovered. Open-source models lag substantially behind commercial models, both in their ability to design informative experiments and in extracting conclusions from the data. We further find that good predictive accuracy does not guarantee high explanation quality and that conceptual understanding depends on hypothesis refinement through well-chosen experiments.

Matt L. Wiemann, Lindsay M. Smith, Peter Melchior et al. · 0 citations
#machine learning Preprint Open access Sep 2026

Polarizable atomic multipoles for learning long-range electrostatics

Long-range electrostatics and polarization remain central obstacles to extending machine learning interatomic potentials (MLIPs) to ionic, polar, and interfacial systems. Here we introduce a semi-local framework for learning electrostatics from energies and forces using polarizable atomic multipoles. Local equivariant descriptors predict environment-dependent latent monopoles, dipoles, and quadrupoles, while residual non-local charge transfer and polarization are captured by non-self-consistent linear response in induced charges and dipoles. Across four diverse benchmarks and four short-range MLIP architectures, the multipole hierarchy and response terms systematically improve potential energy surface accuracy, with the largest gains in systems where long-range effects are essential. More importantly, physically meaningful electrical responses emerge without direct supervision. The learned latent multipoles yield accurate Born effective charge tensors and infrared spectra in close agreement with experiments. The induced-dipole extension introduces new capabilities: it predicts polarizabilities and thereby enables semi-quantitative Raman spectra for bulk water and hybrid MAPbI$_3$ perovskite, as well as the essential features of the surface-specific vibrational sum-frequency generation spectrum at the water-air interface. In ferroelectric HfO$_2$, the predicted electrical response also captures LO-TO splitting and polarization switching. This systematically improvable, physically transparent framework enables MLIPs trained on standard energy and force labels to predict polarization-sensitive observables.

Yoonjae Park, Dongjin Kim, Daniel S. King et al. · 0 citations
#machine learning Preprint Open access Sep 2026

Leakage-Audited Benchmarking Reveals Limited Evidence for Cross-Subject Auditory-Evoked EEG Vowel Perception Decoding

We tested whether auditory-evoked EEG supports subject-independent five-vowel perception decoding when trial identity, model identity, prediction provenance, and participant-level inference are controlled within a single benchmark. We reconstructed Study 2 event tables from OpenNeuro ds006104 version 1.0.1 and analysed the consonant-vowel pair task. One-to-one marker-stimulus pairing yielded 3,840 independent trials; control-condition selection and artifact rejection retained 1,094 epochs from 16 participants and 61 EEG channels. Thirteen unique implementations were evaluated using leave-one-subject-out testing, with participant metrics reconstructed from 36,102 trial predictions across 33 complete prediction replicas. Random Forest was numerically highest at 21.474% balanced accuracy (95% participant-bootstrap interval, 19.526-23.482%; chance, 20%), but neither its participant-level tests nor any implementation survived correction across the 13-model family. Deep-model performance was close to chance, and several architectures showed substantial seed-dependent variation and low trial-label agreement. An exploratory MDM analysis comprising 9,616 genuine refits across training cohorts of 3-15 participants showed no monotonic performance gain. Within this dataset and protocol, evidence for reliable cross-subject five-vowel decoding is limited. The benchmark provides a reproducible chain from source rows to retained epochs, predictions, participant-level metrics, multiplicity-adjusted inference, and bounded diagnostic analyses.

Xiaoyang Li, Zeyan Tao · 0 citations
#machine learning Preprint Open access Sep 2026

FedSPDnet: Geometry-Aware Federated Deep Learning with SPDnet

We introduce two federated learning frameworks for the classical SPDnet model operating on symmetric positive definite (SPD) matrices with Stiefel-constrained parameters. Unlike standard Euclidean averaging, which violates orthogonality, our approach preserves geometric structure through two efficient aggregation strategies: ProjAvg, projecting arithmetic means onto the Stiefel manifold, and RLAvg, approximating tangent-space averaging via retractions and liftings. Both methods are computationally efficient, independent of the optimizer, and enable scalable federated learning for signal processing applications whose features are SPD matrices. Simulations on EEG motor imagery benchmarks show that FedSPDnet outperforms federated EEGnet in F1 score and robustness to federation and partial participation, while using fewer parameters per communication round.

Thibault Pautrel, Florent Bouchard, Ammar Mian et al. · 0 citations
#machine learning Preprint Open access Sep 2026

A penalised Saito functional for heuristic search of free line arrangements

We introduce the penalised Saito functional $\mathfrak S_{\lambda,\beta}(\mathcal{A};d_1,d_2)$ for a reduced arrangement $\mathcal{A}$ of $n$ lines and a prescribed pair $d_1+d_2=n-1$. It measures the alignment of a candidate Saito determinant with the defining polynomial while penalising the failure of the candidate derivations to be logarithmic. We prove that the functional takes values in $[0,1]$, vanishes exactly when $\mathcal{A}$ is free with exponents $(1,d_1,d_2)$, and lies strictly between $0$ and $1$ otherwise. For fixed $(d_1,d_2)$, it is upper semicontinuous on the reduced configuration space, continuous at arrangements free with the prescribed pair, and converges as $\lambda\to\infty$ to the corresponding binary freeness test. We use a numerical approximation of this functional, together with a small $b_2$-shell term, to guide fixed-cardinality line-replacement searches over $\mathbb{Q}$ and selected quadratic extensions. Numerical values are used only to select candidates; every reported arrangement is certified in exact arithmetic using Saito's criterion. At the current snapshot, the certified database contains $6{,}146$ representatives with distinct Weisfeiler--Leman fingerprints and cardinalities up to $n=28$. Among them, $3{,}012$ have multiplicity gap $\epsilon(\mathcal{A})=d_1-m(\mathcal{A})\geq2$, including lower-bound-extremal examples with $\epsilon=7$. These non-supersolvable arrangements provide test cases for studying realisation spaces and the persistence of freeness among realisations of the same intersection lattice, in connection with Terao's conjecture.

Tom\'as S. R. Silva · 0 citations
#machine learning Preprint Open access Sep 2026

Is Knowledge Distillation Actually Greener? A Case Study in Machine Translation

Knowledge distillation (KD) is a technique to compress a larger teacher system into a smaller student. In machine translation, KD is commonly evaluated through translation quality and inference efficiency, without jointly accounting for the environmental costs of producing and deploying the distilled system. We evaluate representative KD methods both on bespoke MT models and LLMs, by considering both translation quality and computational cost, using the Machine Learning Life Cycle Assessment tool, which accounts for costs throughout the KD model life cycle. Our key finding is that the deployment volume required to amortize KD is serving-dependent and can shift by several orders of magnitude under batching. We include actionable guidance for selecting, developing, and evaluating KD methods under quality and compute-induced constraints.

Joseph Attieh, Timothee Mickus, Anne-Laure Ligozat et al. · 0 citations
#machine learning Preprint Open access Sep 2026

Denoising the Deep Sky: Physics-Based CCD Noise Formation for Astronomical Imaging

Astronomical imaging remains noise-limited under practical observing conditions. Standard calibration pipelines remove structured artifacts but largely leave stochastic noise unresolved. Although learning-based denoising has shown strong potential, progress is constrained by scarce paired training data and the requirement for physically interpretable models in scientific workflows. We propose a physics-based noise synthesis framework tailored to CCD noise formation in the telescope. The pipeline models photon shot noise, photo-response non-uniformity, dark-current noise, readout effects, and localized outliers arising from cosmic-ray hits and hot pixels. To obtain low-noise inputs for synthesis, we stack multiple unregistered exposures to produce high-SNR bases. Realistic noisy counterparts synthesized from these bases using our noise model enable the construction of abundant paired datasets for supervised learning. Extensive experiments on our real-world multi-band dataset curated from two ground-based telescopes demonstrate the effectiveness of our framework in both photometric and scientific accuracy.

Shuhong Liu, Xining Ge, Ziying Gu et al. · 0 citations
#machine learning Preprint Open access Sep 2026

Online Regime-aware Calibration for Black-box Social Simulators via Posterior-assisted Evolutionary Dynamic Optimization

Evolutionary dynamic optimization (EDO) commonly assumes that environmental changes can be detected from fitness variations and handled through random re-initialization, historical solutions, or learned transition patterns. Online calibration of black-box simulators introduces a different setting, where the dynamic objective is induced by sequential observations and a changing calibration window, rather than being controlled by explicit variables. Fitness variations therefore cannot be directly attributed to regime changes, while the unknown relationship between successive regimes limits conventional adaptation. We formulate this setting as an observation-driven dynamic optimization problem and propose PosEDO, which augments fitness-based EDO with an observation-conditioned parameter-space signal. PosEDO learns this signal online as a posterior distribution over simulator parameters from parameter-trajectory pairs generated during evolutionary evaluation, using posterior shifts for change detection and posterior samples for population adaptation. The new evaluation records are further utilized for online posterior updating without additional simulator calls. Experiments on nonstationary economic and financial simulators show that PosEDO improves calibration accuracy, optimization performance, and change-detection quality over representative EDO baselines.

Peng Yang, Zhenhua Yang, Boquan Jiang et al. · 0 citations
#machine learning Preprint Open access Sep 2026

Auditing Frozen-Encoder Anomaly Detection Across Mechanical Systems: Representation Provenance, Calibration, and Protocol Effects

This version reports a reproducibility audit of the frozen-encoder experiments presented in version 1. The numerical discrimination results are reproducible from the preserved artifacts, but their original attribution to interferometric pretraining is not supported. The released checkpoint contains a nested model state that loads without missing parameters, whereas loading the outer checkpoint dictionary leaves almost the entire EfficientNet-B0 feature stack uninitialized. Preserved embeddings labelled as interferometric have norms of order $10^{-12}$, matching freshly initialized EfficientNet-B0 networks and differing by more than twelve orders of magnitude from the preserved ImageNet embeddings. A second, separately preserved near-zero embedding set produces almost the same IMS 4th-test anomaly scores ($r=0.987$) and record-level discrimination (AUC $0.9812$ versus $0.9818$). We therefore withdraw the causal claim that IMS performance demonstrates a morphological prior transferred from gravitational-wave instrumentation. We reanalyse the controlled IMS splits at matched observed false-positive rates and add multivariate classical signal baselines. The near-zero representations retain strong tail separation, particularly in the 2nd and 4th IMS runs, but this is now interpreted as an exploratory architecture-and-initialization effect coupled to Mahalanobis scoring. A separate PRONOSTIA audit shows that the original large warning times were induced by a lifetime-fraction baseline; under fixed-time evaluation, a ten-feature classical baseline outperforms the preserved encoder scores. These results illustrate how checkpoint provenance, finite-sample calibration, architecture, and target-domain baselines can create an appearance of cross-domain transfer. They also define the controls required before assigning physical meaning to frozen-representation anomaly scores.

Jose S\'anchez Andreu · 0 citations

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MIT News · Artificial Intelligence Aug 27, 2026

Looking beyond natural sequences

A new machine-learning framework aims to improve the success rate of computational protein design while moving away from results that reproduce sequences found in nature.

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