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#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
#machine learning Preprint Open access Sep 2026

DAGGER: Distractor-Aware Graph Generation for Executable Reasoning in Math Problems

Chain-of-Thought (CoT) prompting is widely adopted for mathematical problem solving, including in low-resource languages, yet its behavior under irrelevant context remains underexplored. To systematically study this challenge, we introduce DISTRACTMATH-BN, a Bangla benchmark that augments MGSM and MSVAMP with semantically coherent but computationally irrelevant information. Evaluating seven models ranging from 3B to 12B parameters, we observe substantial performance degradation under distractors: standard models drop by up to 41 points, while reasoning-specialized models decline by 14 to 20 points despite consuming five times more tokens. We propose {\dag}DAGGER, which reformulates mathematical problem solving as executable computational graph generation with explicit modeling of distractor nodes. Fine-tuning Gemma-3 models using supervised fine-tuning followed by Group Relative Policy Optimization achieves comparable weighted accuracy on augmented benchmarks while using 89 percent fewer tokens than reasoning models. Importantly, this robustness emerges without explicit training on distractor-augmented examples. Our results suggest that enforcing structured intermediate representations improves robustness and inference efficiency in mathematical reasoning compared to free-form approaches, particularly in noisy, low-resource settings.

Zabir Al Nazi, Shubhashis Roy Dipta, Sudipta Kar · 0 citations
#machine learning Preprint Open access Sep 2026

Modeling Information Blackouts in Missing Not-At-Random Time Series Data

Traffic forecasting systems rely on fixed sensor networks that frequently exhibit contiguous blackouts. Such outages are usually treated as ignorable missingness, although dropout can depend on unobserved traffic conditions. We study this possibility with an MNAR-aware latent state-space model that combines linear traffic dynamics with a Bernoulli missingness channel whose probability depends on the latent state. Inference uses an Extended Kalman Filter (EKF) followed by Rauch-Tung-Striebel (RTS) smoothing, and parameters are learned by approximate EM. We evaluate Seattle using a leakage-free, month-balanced set of 300 unique all-horizon-aligned blackout windows. On this benchmark, MAR-LDS attains 4.264 mph pooled imputation RMSE and MNAR-LDS improves it to 4.177 (difference -0.086); the detector-cluster bootstrap 95% interval is [-0.182,-0.002]. A causal one-step predicted latent representation raises missingness ROC-AUC from 0.685 using observed-only features to 0.784. We further test whether this compact probabilistic model remains competitive with substantially larger neural time-series architectures under the identical masked-imputation protocol. MNAR-LDS ranks second in pooled RMSE and outperforms 8 of 9 evaluated neural architectures; it is within 1.22% of the best neural result, with no statistically resolved difference under detector-cluster bootstrap, while achieving lower P95 error, lower long-blackout RMSE, and orders of magnitude fewer stored scalar entries. MNAR roughly doubles end-to-end training time relative to MAR and increases EKF+RTS inference time by 41%, making the accuracy-complexity-cost tradeoff explicit. Controlled state-dependent blackouts further show larger gains when dropout is genuinely informative, including a 6.34% reduction in 30-minute forecast RMSE relative to MAR.

Aman Sunesh (New York University), Allan Ma (New York University), Siddarth Nilol (New York University) · 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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