Machine Learning

Progress in LLMs is increasingly measured through standardized benchmarks, where state-of-the-art improvements are often separated by fractions of a percentage point. At the same time, the computational cost of evaluating modern LLMs has driven widespread adoption of specialized inference backends, software systems that execute trained models efficiently at inference time. While critical for scalability, system-level optimizations, such as custom CUDA kernels and reduced-precision arithmetic, can alter token probabilities and introduce non-determinism, possibly cascading into divergent generation. In this work, we first survey the inference landscape, identifying 200 distinct engines, and analyze 35,000 ML publications, finding that the specific inference stack is rarely reported despite this widespread diversity. We then present a systematic empirical study of how inference backends affect LLM benchmark results. Holding model weights, decoding parameters, and hardware constant, we evaluate five widely used inference engines, including vLLM, SGLang, and llama$.$cpp, across multiple open-weight models and established benchmarks. We show that the choice of backend alone can shift benchmark scores by up to 16.6 percentage points and induce high rates of output disagreement. By isolating backend optimizations and tracing the execution pipeline, we find this divergence is driven by system-level optimizations like prefix caching and CUDA graphs, custom kernels, and engine-specific defaults in logit processing. Our findings identify the inference backend as a previously unreported but consequential hyperparameter in the evaluation of LLM and advocate standardized reporting of inference stacks to improve the reproducibility and interpretability of benchmark comparisons.

We present a cloud-based tool that uses drones and machine learning to help recover instrumentally observed meteorite falls. We showcase a collection of improvements made upon previous iterations of our system, as well as detail the successes and limitations of this technique when applied to observed meteorite falls in South and Western Australia. This tool is available to the meteoritics research community upon request at https://find.gfo.rocks.

Many clinical risk scores are deployed as additive rules with nonnegative integer points assigned to relevant binary predictive features. These integer weights not only make the score easier to use in practice but also promote sparsity in the resulting prediction model. Such risk scores are often derived by first fitting a regression model and then rounding the estimated coefficients to the nearest integer after appropriate scaling. This approach is computationally fast but does not guarantee optimality of the resulting score. Alternatively, one may search over all possible integer weights to directly optimize a value function by posing the problem as an integer programming task. However, the associated computational burden can be substantial, especially when the value function is nonconcave or even discontinuous. In this paper, we develop new machine learning algorithms that employ a flexible greedy optimization strategy to learn such additive scoring directly under explicit and sensible optimality objectives. We apply the proposed method to a large electronic health record (EHR) cohort in Epic Cosmos to construct an integer-weighted comorbidity score for measuring the risk of post-discharge mortality. We also conduct a simulation study to examine the finite-sample operating characteristics.

Green hydrogen plays an essential role in decarbonization, with capacity projected to scale to 560 GW by 2030 (vs. 1.39 GW in 2023) in net-zero settings. Proton exchange membrane (PEM) electrolysis is one of the most promising technology routes to green hydrogen production, and real-time system health monitoring of PEM electrolyzers is essential for their scalable deployment. In lab settings, performance degradation can be characterized through electrochemical testing protocols by periodic pauses of normal operation. Such interruption is not practical for full-scale stack deployments, limiting system operators' ability to make real-time assessments of state-of-health (SoH). We present a machine learning (ML) framework that performs virtual electrochemical characterization during normal operation. The method uses an encoder-decoder transformer, conditioned on operational data, to reconstruct characterization outputs, focusing here on polarization curves. Inspired by patch-based sequence tokenization, we segment the inputs into patches and encode them to form meaningful tokens, which substantially improves learning efficiency. Across four longitudinal runs, lasting up to 478 hours on different test cells and loading cycles, the model accurately reconstructed polarization curves and achieved 10x reduction in mean squared error (MSE) compared to a vanilla transformer. This proof-of-concept demonstrates that ML models can enable continuous performance monitoring for PEM electrolyzers and that the encoder captures meaningful latent representations of SoH, opening up opportunities to derive interpretable indicators in future work.

Schedule-Free Learning has shown promise as a practical anytime training method for machine learning, showing success across dozens of standard benchmark problems. However, strong performance for LLM training has only been demonstrated at small scales. We identify a number of fixes necessary to scale up Schedule-Free Learning to larger batch sizes and model sizes, and present a learning-rate-free and schedule-free method (ScheduleFree+) for training large language models which greatly outperforms Warmup-Stable-Decay (WSD) schedules. We also demonstrate that Schedule-Free Learning is most effective for long duration training, and at 1000 tokens per parameter, it outperforms SOTA schedules by 31%. Schedule-Free Learning provides a theoretical foundation for the use of model averaging and checkpoint merging during pretraining.

The NSF-DOE Vera C. Rubin Observatory, Roman Space Telescope, Euclid, and other next-generation surveys will deliver imaging, spectroscopic, and time-domain data at scales that increasingly shift the bottleneck in astronomical machine learning (ML) projects from model design to infrastructure. We present Hyrax, an open-source, modular, GPU-enabled Python framework that supports the full ML lifecycle in astronomy: from data acquisition and training to inference and experiment comparison, with capabilities including multimodal dataset support, integrated vector databases for similarity search, and interactive two- and three-dimensional latent-space exploration for unsupervised discovery. We demonstrate Hyrax's versatility through five representative applications on real survey data: (i) unsupervised representation learning on $\sim 4\times10^5$ Rubin Legacy Survey of Space and Time (LSST) Data Preview 1 (DP1) galaxies, surfacing new merger and low-surface-brightness candidates missing from reference Euclid and Dark Energy Survey catalogs, while also isolating imaging artifacts -- all without labeled training data; (ii) hybrid density-based clustering for identifying cluster-scale gravitational lens candidates in DP1 data; (iii) multimodal early-time transient classification in the Zwicky Transient Facility leveraging light curves, spectra, images, and metadata; (iv) supervised false-positive filtering in shift-and-stack searches for distant solar system objects in the Dark Energy Camera Ecliptic Exploration Project survey; and (v) supervised detection of semi-resolved dwarf galaxies in Hyper Suprime-Cam and LSST-like imaging using synthetic source injection. Together, these results demonstrate that Hyrax provides astronomy-specific ML infrastructure that enables systematic discovery and rapid methodological iteration across next-generation astronomical surveys.

Virtually all aspects of many-body atomic physics are challenging: experiments are technically demanding, datasets have become enormous, and the memory and CPU requirements for classical simulation of generic quantum systems often scale exponentially with system size. Machine learning (ML) methods are already assisting in each of these areas and are poised to become transformative. Here, we focus on two specific applications of ML to cold-atom-based quantum simulators. These devices generally generate data in the form of images; we first showcase denoising of raw images and then identify solitonic waves in Bose-Einstein condensates. In both of these examples, we comment on the interplay between performance, model complexity, and interpretability.

Social media text data are often used to train Machine Learning (ML) models to identify users exhibiting high-risk mental health behaviors. However, sharing this sensitive data poses privacy risks and limits the growth of benchmark datasets. We comprehensively evaluate whether privacy-preserving ML techniques can enable safer data sharing while preserving performance. Specifically, we apply federated learning (FL) and Differentially Private FL for two widely-studied mental health prediction tasks: depression detection on X (Twitter) and suicide crisis detection on Reddit. We simulate realistic data-sharing scenarios by treating each user as a client in a non-IID setting, evaluating across different client fractions, aggregation strategies, and privacy budgets. While FL achieves comparable performance to centralized training (centralized F1 = 85.63; best FL model F1 = 83.16) on depression identification, we find that Differentially Private FL has a large performance-privacy trade-off (up to F1 = 27.01 drop) even with low levels of noise (epsilon = 50). This is due to the distortion of highly informative yet sparse mental health linguistic markers related to mental health, like health topics and emotion words. This research empirically demonstrates the potential and limitations of current privacy preservation techniques for mental health inference tasks.

Constrained machine learning enables fairness-aware training, physics-informed neural networks, and integration of symbolic domain knowledge into statistical models. Despite its practical importance, no general method exists for the non-convex, non-smooth, stochastic setting that arises naturally in deep learning. We propose the Stochastic Penalty-Barrier Method (SPBM), which extends classical penalty and barrier methods to this setting via exponential dual averaging, a stabilized penalty schedule, and the Moreau envelope to handle non-smoothness. Experiments across multiple settings show that SPBM matches or outperforms existing constrained optimization baselines while incurring only linear runtime overhead compared to unconstrained Adam for up to 10,000 constraints.

Signal integrity (SI) analysis in printed circuit board (PCB) interconnects faces increasing complexity due to diverse integrated circuit (IC) buffer technologies, varying operating conditions, and manufacturing tolerances. Existing machine learning (ML) surrogate models for predicting SI metrics such as the inner eye contour, eye-height (EH), eye-width (EW), and transient waveform features typically rely on fixed buffer parameters, requiring costly new data generation and retraining cycles for every technology shift. This paper introduces a buffer-parameterized ML surrogate modeling methodology capable of handling cross-technology variations without retraining by treating IC buffer characteristics, e.g., clock frequency, supply voltage, rise/fall times, jitter, and internal resistors and capacitors, as dynamic model inputs alongside PCB parameters. To identify the optimal surrogate architecture for this high-dimensional space, a comprehensive benchmarking study compares tree-based methods (RFR/GBM), kernel methods (SVR/KRR), Gaussian process regression (GPR), and neural networks. The framework is subsequently validated on a complex interconnect with 44 design parameters. Results show that while anisotropic GPR excels in low-data regimes, neural networks heavily outperform other models on large datasets. Finally, the practical value of the ML surrogate models is demonstrated through a cross-technology design space exploration and optimization scenario, showcasing massive computational speedups for eye mask compliance checking compared to simulation.

Randomized linear algebra (RLA) algorithms are a modern class of numerical linear algebra techniques that play an essential role in scientific computing and machine learning, with broad and growing adoption. However, their discovery remains mostly a manual process that requires deep expert knowledge and inspiration. While Reinforcement Learning (RL) offers a pathway to automation, standard approaches struggle with sparse reward landscapes and vast search spaces inherent to high-performing RLA algorithms. In this paper, we present RL4RLA, a general RL framework that automates the discovery of interpretable, symbolic RLA algorithms. Unlike black-box approaches, our method builds explicit algorithms from basic linear algebra primitives, ensuring verifiable and implementable representations. To enable efficient discovery, we introduce: (1) a numerical curriculum that progressively increments problem difficulty to encode inductive bias specific to the RLA domain; (2) Monte Carlo Graph Search, which optimizes exploration by identifying and merging equivalent partial algorithms. We demonstrate that RL4RLA rediscovers state-of-the-art methods, including sketch-and-precondition solvers, Randomized Kaczmarz, and Newton Sketch, and can be targeted to produce algorithms optimized for specific trade-offs between accuracy, speed, and stability. Code is available at https://github.com/Tim-Xiong/RL4RLA.

Flow in porous media is difficult to address using standard analytical or numerical methods due to its complexity. However, since synthetic representations of porous media are easy to produce and data from physical experiments are becoming more widely available, the problem is well-suited to studies that include machine learning (ML) techniques. We discuss a number of features that can be extracted from such data, and their utility as input variables into a standard ML algorithm. These features include structural measures describing the geometry of the porous media, topological measures describing the connectivity, and network measures obtained by modeling the porous media as simplified pore networks. These features enable the prediction of the permeability of the considered (synthetic) porous materials using ML techniques that also leverage the separately computed exact permeability (ground truth). Comparing results obtained using different input variables helps develop a better understanding of the utility of various measures for predicting permeability based on the porous media structure. We show, in particular, that topological data analysis (TDA) provides a useful set of features that can be easily combined with ML to yield meaningful results.

AI research agents accelerate ML research by automating hypothesis generation, experimentation, and empirical refinement. Existing agent strategies range from greedy hill-climbing to tree search and evolutionary optimization, yet which strategy choices drive performance remains unclear. Answering this question requires a benchmark that separates agent strategy (e.g., search topology) from execution infrastructure (e.g., code editor), so that performance differences are attributable to strategy rather than infrastructure, and that provides process-level metrics beyond final scores to analyze exploration behaviors. Existing benchmarks offer limited support. We propose FML-Bench, a benchmark of 18 fundamental ML research tasks across 10 domains that separates agent strategy from execution infrastructure and defines 12 process-level behavioral metrics. Evaluating six representative agents, we find that: (1) strategy complexity alone does not guarantee strong performance: a simple greedy hill-climber nearly matches the best-performing tree-search agent, both well above the remaining agents; (2) our analysis suggests this pattern relates to improvement opportunity structure: greedy search tends to be more effective when opportunities are dense, while tree-search and evolutionary strategies tend to be more effective when opportunities are sparse; an adaptive agent built on this insight switches to broader exploration upon detecting improvement stagnation and outperforms the other six agents, lending initial support to this observation; and (3) process-level analysis reveals that early convergence and directionally focused exploration are significantly associated with final performance, while solution diversity and compute cost are not. Our benchmark is available at: https://github.com/qrzou/FML-bench.

When a neural network estimates someone's age from a photograph, does it process biometric data? The answer depends on whether identity-discriminative representations arise within the network during inference, a question that may seem trivial to ML researchers but triggers consent requirements under GDPR, statutory damages under BIPA, or high-risk AI classification under the EU AI Act. Yet no regulatory guidance addresses it. This position paper provides empirical evidence: 14 models evaluated across 3 face verification benchmarks show age estimators fall orders of magnitude short of identification thresholds. Age estimation models cannot identify individuals. We call on researchers to provide transparency about what systems store and can do, and on regulators to distinguish transient processing from template storage.

Telecommunication fraud is an acute problem that leads to substantial material losses and compromises the reliability of telecom systems worldwide. Only effective and efficient detection mechanisms can help to deal with these threats, though there are certain shifts in the approaches to fraud detection. This paper evaluates the performance of AI-driven models for fraud detection in telecommunication networks using Call Detail Record (CDR) datasets. This study focuses on fraud detection in telecom networks using the Telecom CDR dataset, which contains 101,174 customer records with 17 attributes, including 8,830 fraud cases. In feature preprocessing, missing values were dealt with, followed by data scaling using Min-Max scaling and data balancing using the SMOTE technique. The dataset was trained for predictive analysis using Random Forest (RF) and XGBoost models. F1-score, ROC AUC, recall, accuracy, time, and precision were used as indicators with which to compare performance of the two models. RF recorded a high level of accuracy at 99.9% while XGBoost at 99.7%. Findings show that the suggested framework successfully detects fraud with few misclassifications. Several machine learning models were evaluated and contrasted, such as RF, XGBoost, DBSCAN, RoBERTa, and K-means. Among all the models, RF was seen to give the highest performance with an accuracy of 99.9% and precision of 99.9%, recall of 99.9% and F1-score of 99.9%, XGBoost, GNN and BERT. The findings emphasize RF as the most effective model for detecting fraudulent activities in telecom networks, ensuring robust and reliable prevention of fraud.

Machine learning systems increasingly face requirements to forget not only individual data points, but entire domains of information, such as toxic language, copyrighted corpora, or demographic biases. This raises a fundamental dilemma of statistical-computational tradeoffs: removing all samples from an unwanted domain may be computationally prohibitive, while randomly removing a subset may not provide distribution-level statistical guarantees. We propose a statistical framework for distributional unlearning, in which domains are modeled as probability distributions, and the goal is to remove a carefully chosen subset of samples that reduces the effect of an unwanted distribution while preserving performance on a desired one. We formalize this using a hypothesis test of the edited data with the desired and unwanted domains, leading to an interpretable and robust criterion for selecting samples to remove. Within this statistical framework, we characterize the fundamental region of the allowable edited data distributions and the removal-preservation Pareto frontier for a broad class of distribution families. This includes parametric families such as shifted Gaussians of arbitrary dimension, a one-dimensional location family with log-concave noise, and the one-dimensional Poisson family. It also includes nonparametric families such as the Gaussian white noise model, a canonical model for nonparametric regression. We prove composition rules that describe how distributional unlearning behaves across multimodal unwanted domains, and introduce a central-limit behavior for the removal-preservation baselines when composing a large number of such families. Finally, we provide finite sample guarantees by providing Pareto frontiers for some selection algorithms, and observe an information-computation gap.

Autonomous research systems capable of generating complete scientific manuscripts have advanced rapidly, yet robust and realistic evaluation frameworks have failed to keep pace. To bridge this gap, we introduce MLReplicate, an end-to-end benchmark evaluating autonomous research systems on machine learning reproducibility. The benchmark was constructed from ICML 2025 outstanding papers reformulated into standardized input specifications and evaluated across 6 state-of-the-art research systems: AI SCIENTIST-V1, AI SCIENTIST-V2, AGENT LABORATORY, CYCLERESEARCHER, AI RESEARCHER, and TINY SCIENTIST, yielding 45 generated manuscripts, with 3 failed experiments. Outputs are assessed using a dual-protocol approach that combines automated conference-style review and structured expert human evaluation, while tracking computational cost, runtime, and the amount of required human intervention. The automated conference-style review accepted 10 out of 37 valid submissions. An additional 8 submissions were desk-rejected before review for failing to meet the minimum page threshold. In contrast to automated reviews, human reviewers consistently identified methodological flaws, hallucinated experimental results, and reproducibility failures across all systems, and 59% of accepted automated reviews contained fabricated or unsupported claims. We further find that neither token budget nor computational cost predicts output quality: the cheapest system outperforms the most resource-intensive system in human evaluation, despite a 38-fold difference in input tokens. We thus demonstrate that autonomous research workflow design matters more than the scale of compute. MLReplicate exposes a substantial gap between current autonomous research systems and genuine scientific rigor, and establishes a practical, extensible evaluation framework for systematic progress toward trustworthy AI-driven scientific discovery.

This work extends a framework for predicting the performance of High-Performance Computing (HPC) workloads using Machine Learning (ML). A common limitation in performance modeling is the restricted number of hardware counters that can be collected simultaneously. To address this, we propose a heuristic-based methodology to merge execution traces from multiple runs, each instrumented with a different set of hardware counters. Our approach matches computation bursts across executions by analyzing MPI structure, timing, and communication patterns. This process enables the construction of a unified dataset that includes a wider set of hardware features without relying on multiplexing. The output is a new synthetic trace with all merged counters, which can be used both for HPC performance prediction and for conventional performance analysis. The methodology has been validated on MareNostrum5 machine with a range of kernels and real applications. Results show that the merged counters maintain acceptable accuracy depending on the application, and can be directly used to train ML models on a richer feature space without prior counter selection.

Automated machine learning pipelines increasingly produce models whose predictions must be explained to end users, auditors, and downstream decision systems. The most widely used feature attribution methods (SHAP, Integrated Gradients, LIME) are typically chosen by convention rather than measured fidelity, because rigorous evaluation is impeded by the absence of ground-truth attribution on real data. We propose AGOP-IxG, a fast per-sample attribution method for tabular classifiers that pre-multiplies the per-sample gradient by a top-$K$ rank-truncated Average Gradient Outer Product matrix, and evaluate it against four widely-used baselines on a controlled tabular benchmark designed for AutoML practitioners. In Part 1, we construct three synthetic multi-class tabular tasks (linear, sparse nonlinear, interaction-based) where ground-truth attribution per sample is analytically or numerically derivable, and compare five methods: AGOP-IxG, SHAP (DeepExplainer), Integrated Gradients, InputXGradient, and LIME. AGOP-IxG leads on Spearman rank correlation and noise feature mass on all three synthetic datasets, and on top-$k$ precision on the interaction dataset. Across all settings, AGOP-IxG is approximately $350\times$ to $1{,}650\times$ faster than SHAP. In Part 2, we evaluate global faithfulness on Adult Income and Credit Card Default using the ROAR protocol; the methods cluster within $\sim 1.7\%$ relative AUC, consistent with AGOP-IxG being optimized for per-sample local attribution rather than global feature ranking.

Free energy profiles serve as a fundamental bridge between microscopic atomic fluctuations and macroscopic thermodynamic observables. Estimating the free energy profile along a reaction coordinate, referred to as the potential of mean force (PMF), with density functional theory (DFT) accuracy is computationally expensive. Universal machine learning interatomic potentials (MLIPs) drastically reduce this cost, but their accuracy is strongly determined by their training data and hence can be uncertain for a given system. In this work, we present a systematic and scalable framework for reweighting PMFs, initially sampled with a single 'source' MLIP, across a representative suite of target MLIPs. Because traditional direct exponential reweighting fails for large system sizes due to low phase-space overlap between potentials, we deploy robust analytical corrections. Applying this to a complex 601-atom system of Li$^+$ transport in a nanoconfined electrolyte, we demonstrate that a mean energy-gap approximation effectively bypasses statistical collapse, producing a highly stable PMF matching the target PMF. Using this approach, we recover high-fidelity target thermodynamics across multiple DFT reference levels (PBE+D3, PBE-sol, r$^2$SCAN,r$^2$SCAN-D4) at a fraction of the computational cost of full simulations. Furthermore, thermodynamic analysis reveals that the studied MLIPs partition into two distinct clusters driven by their training data. Our reweighting framework successfully recovers target thermodynamic properties--specifically, reaction and activation free energies--even when the phase-space overlap between potentials is critically low. Ultimately, this approach establishes a vital diagnostic protocol to achieve affordable cross-model consensus on materials chemistry properties without redundant, resource-intensive simulations.

Financial, social, and political factors often prevent the interests of the owners of ML systems and services and their users from being perfectly aligned. ML systems often produce biased information that can influence users to make decisions that are not in their best interest. Current solution approaches require ML systems to implement protocols to mitigate their biases. However, ML system owners usually do not have any incentive to implement these protocols and often argue that it limits their freedom of expression or business. We believe that a successful solution to this problem must recognize the conflict of interest between the ML systems and their users, and use this information to protect users against information that adversely influences their decisions while allowing users to safely benefit from these systems. To this end, we propose a game-theoretic framework that models the interaction between ML systems and users with conflicts of interest. We present scalable algorithms with theoretical guarantees that maximize the amount of desired information and actions and minimize the amount of biased and manipulative actions in interaction with ML systems.

Estimating how often an ML model will fail at deployment scale is central to pre-deployment safety assessment, but a feasible evaluation set is rarely large enough to observe the failures that matter. Jones et al. (2025) address this by extrapolating from the largest k failure scores in an evaluation set to predict deployment-scale failure rates. We give a finite-k decomposition of this estimator's forecast error and show that it has a built-in bias toward over-prediction in the typical case, which is the safety-favorable direction. This bias is offset when the evaluation set misses a rare high-failure mode that the deployment set contains, leaving the forecast to under-predict at deployment scale. We propose a fine-tuning objective, the forecastability loss, that addresses this failure mode. In two proof-of-concept experiments, a language-model password game and an RL gridworld, fine-tuning substantially reduces held-out forecast error while preserving primary-task capability and achieving safety similar to that of supervised baselines.

Croissant has emerged as the metadata standard for machine learning datasets, providing a structured, JSON-LD-based format that makes dataset discovery, automated ingestion, and reproducible analysis machine-checkable across ML platforms. Adoption has accelerated, and NeurIPS now requires Croissant metadata in every submission to its dataset tracks. Yet in practice Croissant generation usually starts with uploading data to a public platform, a path infeasible for governed and large local repositories that hold much of the high-value data ML increasingly relies on. We release Croissant Baker, a local-first, open-source command-line tool that generates validated Croissant metadata directly from a dataset directory through a modular handler registry. We evaluate Croissant Baker on over 140 datasets, scaling to MIMIC-IV at 886 million rows and 374 Parquet files. On held-out comparisons against producer-authored or standards-derived ground truth, Croissant Baker reaches 97-100% agreement across multiple domains.

Machine learning research increasingly bifurcates into two disconnected modes: benchmark-driven engineering that prioritizes metrics over understanding, and idealized theory that often fails to transfer to modern systems. In this position paper, we argue that the field focuses too heavily on these endpoints, neglecting the central scientific object: the idea. We propose an Ideas First framework in which ideas are valued for the behavioral signatures they predict in modern models, and these signatures are tested through tailored experiments designed to detect the relevant patterns rather than to win leaderboards. This shift not only bridges the gap between theory and practice but also promotes equity by removing the "complexity premium," enabling rigorous scientific contributions from researchers with modest computational, financial, and human resources. Ultimately, we advocate for a research culture centered on ideas, treating benchmarks and theorems as instruments for testing mechanistic hypotheses rather than as ends in themselves.

Psychological defense mechanisms (PDMs) are unconscious cognitive processes that modulate how individuals perceive and respond to emotional distress. Automatically classifying PDMs from text is clinically valuable but severely hindered by data scarcity and class imbalance, challenges which generative augmentation alone cannot resolve without psychological grounding. In this work, we address these challenges in the PsyDefDetect shared task (BioNLP@ACL 2026) by proposing a context-aware synthetic augmentation framework combined with a hybrid classification model. Our hybrid model integrates contextual language representations with basic clinical features, along with 150 annotated defense items. Experiments demonstrate that definition quality in prompting directly governs generation fidelity and downstream performance. Our method surpasses DMRS Co-Pilot, reaching an accuracy of 58.26% (+40.25%) and a macro-F1 of 24.62% (+15.99%), thereby establishing a strong baseline for psychologically grounded defense mechanism classification in low-resource settings. Source code is available at: https://github.com/htdgv/CASA-PDC.

Pattern discovery in data plays a crucial role across diverse domains, including healthcare, risk assessment, and machinery maintenance. In contrast to black-box deep learning models, symbolic rule discovery emerges as a key data mining task, generating human-interpretable rules that offer both transparency and intuitive explainability. This paper introduces the Optimal Pattern Detection Tree (OPDT), a rule-based machine learning model based on novel mixed-integer programming to discover a single optimal pattern in data through binary classification. To incorporate prior knowledge and compliance requirements, we further introduce the Branching Structure Constraints (BSC) framework, which enables decision makers to encode domain knowledge and constraints directly into the model. This optimization-based approach discovers a hidden underlying pattern in datasets, when it exists, by identifying an optimal rule that maximizes coverage while minimizing the false positive rate due to misclassification. Our computational experiments show that OPDT discovers a pattern with optimality guarantees on moderately sized datasets within reasonable runtime.

bde is a user-friendly Python package for Bayesian Deep Ensembles with a particular focus on tabular data. Built on an efficient JAX implementation of the sampling-based inference method Microcanonical Langevin Ensembles (MILE), it provides scikit-learn compatible estimators for fast training, efficient Markov Chain Monte Carlo sampling, and uncertainty quantification in both regression and classification tasks.

Financial distress prediction remains a significant challenge in enterprise risk analysis due to the highly imbalanced nature of real-world financial datasets, where bankrupt or distressed firms typically constitute only a small minority of observations. This paper presents a comparative evaluation of classical statistical methods, ensemble learning approaches, and exploratory neural models for minority-class financial distress prediction under class imbalance constraints. The study incorporates structured preprocessing, imbalance mitigation using the Synthetic Minority Oversampling Technique (SMOTE), comparative evaluation across ensemble learning architectures including XGBoost, CatBoost, LightGBM, Random Forest, and explainability analysis using SHAP-based feature attribution methods. Experimental evaluation demonstrates that gradient-boosting approaches achieved improved minority-class sensitivity relative to baseline statistical classifiers under severe imbalance conditions. The workflow additionally emphasises reproducibility, interpretability, auditability, and governance-oriented machine learning evaluation within enterprise financial risk environments. The work is positioned as an applied engineering evaluation intended to support reproducible and interpretable machine learning workflows for financial distress prediction under severe class imbalance constraints.

In current Large Language Models we can trust the production of smoothly flowing prose on the basis of the principles of machine learning. However, there is no comparably principled basis to justify trust in the content of the text produced. It appears to be conventional wisdom that addressing this issue by adding more principled reasoning is not computationally affordable. Here we propose a principled method of reasoning that is efficient enough to be practical for large language models. Further, the method allows the retention of much of the currently used software and hardware base. Our method for improving the functioning of large language models consists of a first stage of preprocessing that recodes the data to a Unary Relational Integracode that is more explicit about the relationships among the objects described in the text, followed as a second stage by a standard but possibly streamlined machine learning process that then also learns to predict these relationships. The method may be viewed as realizing a world model and applying beyond natural language, to vision and actions, for example, where the multiple properties of an object referred to in an input are brought together explicitly, rather than remaining distributed in the various references to it in the input. We articulate its advantages in terms of Robust Logic, a system for performing principled chaining on learned, and hence uncertain, information. We show that this recoding has the surprising and fortuitous property that, while succinct, it makes the task of learning a core subset of relational rules that hold in the world described in the training data polynomial time learnable in a defined sense, the polynomial depending on the complexity of the rule. This gives support for sound reasoning within each single call of the learned classifier as well as between multiple calls.

Scientific machine learning reports predictive performance. It does not report whether the same prediction would survive a different draw of training data. Across $9$ chemistry benchmarks, two classifiers trained on independent bootstraps of the same training set agree on aggregate accuracy to within $1.3\text{--}4.2$ percentage points but disagree on the class label of $8.0\text{--}21.8\%$ of test molecules. We call this gap \emph{cross-sample prediction churn}. The standard parameter-side techniques (deep ensembles, MC dropout, stochastic weight averaging) do not reduce this gap; two data-side methods do. The first is $K$-bootstrap bagging, which cuts the rate $40\text{--}54\%$ on every dataset at no accuracy cost ($K{\times}$-ERM compute). The second is \emph{twin-bootstrap}, our proposal: two networks trained jointly on independent bootstraps with a sym-KL consistency loss between their predictions, which at matched $2{\times}$-ERM compute reduces churn a further median $45\%$ beyond bagging-$K{=}2$. Cross-sample prediction churn deserves a column alongside predictive performance in scientific-ML benchmark reports, because without it the parameter-side and data-side methods are indistinguishable on the metric they actually differ on.

Machine learning (ML) is increasingly applied to optimize system performance in tasks such as resource management and network simulation. Unlike traditional ML tasks (e.g., image classification), networked systems often operate in heterogeneous, long-running, and dynamic environment states, where input conditions (e.g., network loads) and operational objectives can shift over time and across settings. Existing learning-based systems offer little support for adaptation, resulting in costly model training, extensive data collection, degraded system performance, and slow responsiveness. This paper presents EMA, the first model adaptation system supporting learning-based systems to adapt to evolving environments with minimal operational overhead. EMA takes a system-driven, data-centric approach that accommodates diverse system and model designs while addressing two key deployment challenges. First, it reduces expensive model training by introducing state transformers that align the input state of a new environment with previously similar states, allowing models to warm-start adaptation. Second, it addresses the often-overlooked yet costly process of data labeling--collecting ground truth for exploring and training on various system decisions--by prioritizing labeling high-utility data while balancing the tradeoff between training and labeling cost. Evaluations on eight representative learning-based systems show that EMA reduces adaptation costs (e.g., GPU training time) by 14.9-42.4% while improving system performance (e.g., network throughput) by 6.9-31.3%.

Background: Pregnancy-associated thrombotic microangiopathy (P-TMA) is rare but life-threatening. Early risk prediction before overt clinical presentation remains challenging, as the associated laboratory abnormalities are subtle, multidimensional, and frequently masked by common physiological changes such as gestational thrombocytopenia and pregnancy-related proteinuria, thus overlapping heavily with benign obstetric and renal conditions. This complexity is poorly captured by univariate or rule-based approaches; however, it is addressable by machine learning, which can extract latent, time-dependent risk signatures from longitudinal clinical tests. Methods: This retrospective study included 300 pregnancies comprising 142 P-TMA cases and 158 controls. After exclusion of identifiers and non-informative variables, 146 longitudinal laboratory predictors were retained. Participants were divided into a training cohort (80%) and a held-out test cohort (20%) using stratified sampling. Five algorithms were evaluated: logistic regression, support vector machine with radial basis function kernel, random forest, extra trees, and gradient boosting. The final model was selected by mean cross-validated AUROC, refitted on the full training cohort, and evaluated once in the held-out test cohort. Interpretability analyses examined global feature importance and distributional patterns of leading predictors. Results: Gradient boosting was prespecified by cross-validation in the training cohort. The model achieved an AUROC of 0.872 (95% CI: 0.769-0.952) and an AUPRC of 0.883 (95% CI: 0.780-0.959) in a held-out test cohort, with sensitivity of 0.750 and specificity of 0.812. Conclusions: Longitudinal clinical laboratory tests obtained during routine care contained informative and clinically plausible signals for P-TMA risk. Notably, cystatin C at week 6 showed promise as an early monitoring indicator.

Diabetes mellitus affects over 537 million adults worldwide and remains a major challenge in preventive healthcare. Existing machine-learning studies primarily formulate diabetes prediction as a binary classification problem, while subtype-oriented analysis and glycaemic-cognitive associations remain comparatively underexplored. We present a reproducible three-stage machine learning framework for diabetes detection, subtype-oriented clustering, and metabolic-cognitive association analysis. In Stage 1, five supervised classifiers together with a stacking ensemble are benchmarked on the NCSU Diabetes Dataset using stratified five-fold cross-validation and evaluation metrics including ROC-AUC, balanced accuracy, recall, and F1-score. SVM-RBF and Logistic Regression achieve the highest ROC-AUC ($0.825 \pm 0.026$), while Random Forest achieves the highest accuracy ($0.762 \pm 0.030$). SHAP explainability identifies Glucose, BMI, and Age as the dominant predictive biomarkers. In Stage 2, silhouette-validated K-Means clustering ($k=2$, silhouette $\approx 0.116$) is applied to confirmed diabetic cases using Glucose, Insulin, and Age, recovering clinically plausible subtype-oriented partitions without requiring ground-truth subtype labels. In Stage 3, statistical analysis of the Ohio Longitudinal Cognitive Dataset ($n=373$) reveals a significant positive association between glycaemic control and cognitive function ($ρ_s = 0.208$, $p = 5.29 \times 10^{-5}$), which survives Holm correction. The findings support the utility of statistically grounded and interpretable ML pipelines for reproducible diabetes analytics and subtype-aware exploratory analysis.

The Lightning Network (LN) is a second-layer protocol for Bitcoin designed to enable fast and cost-efficient off-chain transactions. Channels in the LN can be closed either by mutual agreement or unilaterally through a forced closure, which locks the involved capital for an extended period and degrades network reliability. In this paper, we study the problem of predicting channel closure types from publicly available gossip data, framing it as a temporal link classification task over the evolving channel graph. We construct a dataset spanning over two years of LN activity and benchmark a range of machine learning approaches, from MLPs to temporal graph neural networks and spectral encodings. Our experiments reveal that the dominant predictive signals are temporal and behavioural, namely how recently each endpoint was active and the per-node history of past closures, while the surrounding network topology provides no additional benefit. We find that a simple MLP operating on edge-level features, node-level event counts, and temporal patterns outperforms all graph-based approaches, and discuss how the inherent privacy of the LN, where critical information such as channel balances and payment flows remains hidden, fundamentally limits the predictability of closures from gossip data alone. We publicly release the dataset and code at https://github.com/AmbossTech/ln-channel-closure-prediction to encourage further research on this practically relevant task.

Benchmarking tabular learning has revealed the benefit of dedicated architectures, pushing the state of the art. But real-world tables often contain string entries, beyond numbers, and these settings have been understudied due to a lack of a solid benchmarking suite. They lead to new research questions: Are dedicated learners needed, with end-to-end modeling of strings and numbers? Or does it suffice to encode strings as numbers, as with a categorical encoding? And if so, do the resulting tables resemble numerical tabular data, calling for the same learners? To enable these studies, we contribute STRABLE, a benchmarking corpus of 108 tables, all real-world learning problems with strings and numbers across diverse application fields. We run the first large-scale empirical study of tabular learning with strings, evaluating 445 pipelines. These pipelines span end-to-end architectures and modular pipelines, where strings are first encoded, then post-processed, and finally passed to a tabular learner. We find that, because most tables in the wild are categorical-dominant, advanced tabular learners paired with simple string embeddings achieve good predictions at low computational cost. On free-text-dominant tables, large LLM encoders become competitive. Their performance also appears sensitive to post-processing, with differences across LLM families. Finally, we show that STRABLE is a good set of tables to study "string tabular" learning as it leads to generalizable pipeline rankings that are close to the oracle rankings. We thus establish STRABLE as a foundation for research on tabular learning with strings, an important yet understudied area.

Graph-based machine learning has emerged as a promising approach for manufacturability analysis by learning directly from CAD models represented as Boundary Representations (B-reps), exploiting both surface geometry and topological connectivity. However, purely geometric representations often lack the process-specific semantics required for accurate manufacturability prediction: many manufacturing factors, such as surface roles or bend intent, are not explicitly encoded in shape alone and are difficult for data-driven models to infer reliably. We propose a hybrid approach that addresses this challenge by enriching B-rep attributed adjacency graphs with manufacturing features recognized through a rule-based module. Applied to sheet metal bending, recognized features, such as bend characteristics, flange lengths, and surface roles are integrated as node attributes, concentrating the learning signal on process-relevant geometric patterns. Experiments on both a large-scale synthetic manufacturability benchmark and a real-world industrial dataset with measured bending times, one of the first such validations on genuine production data, demonstrate that combining domain knowledge with graph-based learning improves prediction accuracy across both tasks. The results demonstrate that hybrid modeling offers a feasible and effective path toward deployable tools for manufacturability assessment and effort estimation in industrial CAD environments.

Machine learning has revolutionized numerous industrial domains. Despite recent advances, machine learning models remain vulnerable to adversarial threats. Adversarial machine learning is a field that studies these vulnerabilities to build robust machine learning models. Quantum machine learning is an interdisciplinary field that bridges quantum computing and classical machine learning. While quantum machine learning shows potentials to outperform classical machine learning in complex tasks such as regression, classification, and generative modeling, it remains vulnerable to adversarial attacks. Given the recent advancements in quantum computing and machine learning, the quantum adversarial machine learning field has emerged to study the vulnerabilities of quantum machine learning, possible attacks, and novel quantum-enhanced defense strategies. In this survey, we provide a detailed overview on quantum adversarial machine learning and explore the existing attacks and countermeasures. We also review the theoretical underpinnings of this area, emerging trends, and critical challenges.

In light of the recent advancements in machine learning, we propose a novel approach to neutron source distribution estimation through the utilisation of probabilistic generative models. The estimation is based on a Monte Carlo particle list, which is only required during the training stage of the machine learning model. Once the source distribution has been learned, the model is independent of the original particle list, allowing for further sampling in an efficient, rapid, and memory-costless manner. The performance of various generative models is evaluated, including a variational autoencoder, a normalizing flow, a generative adversarial network, and a denoising diffusion model. These approaches are then compared to existing source distribution estimations, and the advantages and disadvantages of each approach are discussed. The results demonstrate that source distributions can be modeled through the use of probabilistic generative models, which paves the way for further advancements in this field.

Nearly a decade of Machine Learning (ML) research on deepfake detection has been organized around a threat model inherited from 2017--2019, revolving around face-swap and talking-head manipulation of public figures, motivated by concerns about large-scale misinformation and video-evidence fraud. This position paper argues that the threat the field prepared for did not arrive, and the threats that did arrive are substantially different. An accounting of deepfake incidents in 2022--2026 shows that the dominant observed harms are peer-generated Non-Consensual Intimate Imagery (NCII), voice-clone scam calls targeting families and finance workers, and emotional-manipulation fraud. The predicted large-scale public-figure deepfake catastrophe did not materialize during the 2024 global information environment despite extensive preparation. Meanwhile, research effort, benchmarks, and detection methods remain concentrated on the inherited threat model. The central claim of this paper is that this misalignment is now the dominant bottleneck on real-world deepfake defense, not model capability. We argue the ML research community should substantially rebalance its research agenda toward the harm categories that are actually growing. We support this position with empirical accounting of research effort and harm distribution, identify the structural reasons the misalignment persists, and outline three concrete technical research agendas for the under-defended harm categories.

Transfer learning is a machine learning technique that uses previously acquired knowledge from a source domain to enhance learning in a target domain by reusing learned weights. This technique is ubiquitous because of its great advantages in achieving high performance while saving training time, memory, and effort in network design. In this paper, we investigate how to select the best pre-trained model that meets the target domain requirements for image classification tasks. In our study, we refined the output layers and general network parameters to apply the knowledge of eleven image processing models, pre-trained on ImageNet, to five different target domain datasets. We measured the accuracy, accuracy density, training time, and model size to evaluate the pre-trained models both in training sessions in one episode and with ten episodes.

Advanced model dememorization methods, including availability poisoning (unlearnability) and machine unlearning, are emerging as key safeguards against data misuse in machine learning (ML). At the training stage, unlearnability embeds imperceptible perturbations into data before release to reduce learnability. At the post-training stage, unlearning removes previously acquired information from models to prevent unauthorized disclosure or use. While both defenses aim to preserve the right to withhold knowledge, their vulnerabilities and shared foundations remain unclear. Specifically, both unlearnability and unlearning suffer from issues such as shallow dememorization, leading to falsely claimed data learnability reduction or forgetting in the presence of weight perturbations. Moreover, input perturbations may affect the effectiveness of downstream unlearning, while unlearning may inadvertently recover domain knowledge hidden by unlearnability. This interplay calls for deeper investigation. Finally, there is a lack of formal guarantees to provide theoretical insights into current defenses against shallow dememorization. In this Systematization of Knowledge, we present the first integrated analysis of model dememorization approaches leveraging unlearnability and unlearning. Our contributions are threefold: (i) a unified taxonomy of unlearnability and scalable unlearning methods; (ii) an empirical evaluation revealing the robustness, interplay, and shallow dememorization of leading methods; and (iii) the first theoretical guarantee on dememorization depth for models processed through certified unlearning. These results lay the foundation for unifying dememorization mechanisms across the ML lifecycle to achieve a deeper immemor state for sensitive knowledge.

The discovery of novel methodologies for emerging problems is a continuing cycle in ML, often driven by the migration of techniques across domains. Building on this observation, we ask whether current LLM ideation systems benefit from targeted cross-domain retrieval or simply from exposure to diverse mechanisms. We study this question through PaperGym, a three-stage pipeline: (1) tool-augmented seed extraction via read, grep, and bash over an isolated paper environment, (2) cross-domain seed retrieval via paraphrasing across seven ML domains, and (3) method synthesis from retrieved seeds, each scored by rubric-based judges. Tool-augmented extraction improves specificity, and paraphrase-based retrieval broadens domain coverage. In synthesis, cross-domain retrieval receives more pairwise novelty wins than no-retrieval and same-domain baselines, but shows no significant difference from a random diverse-seed control. These findings suggest LLM ideation systems benefit from diverse seed exposure, but do not yet reliably exploit the semantic reason particular seeds were retrieved. We release the seed library, rubric prompts, and run scripts at https://github.com/yunjoochoi/PaperGym

Scientific Machine Learning (SciML) faces unique challenges for extreme-resolution data, with mitigations that often fail to scale or degrade the accuracy of trained models. While some specialized methods have achieved remarkable results in training models or performing inference on massive spatial datasets with bespoke techniques, there is no generalized framework for parallelization over input data below batch size one per device. In this work we introduce ShardTensor: a novel paradigm of domain parallelism that enables flexible scaling of input data to arbitrary sizes. By decoupling the spatial dimensionality of input data from hardware constraints, ShardTensor enables scientific machine learning workloads to reach new levels of high fidelity training and inference. We demonstrate both strong and weak scaling of workloads during training and inference, showing improved latency with strong scaling and demonstrating the capacity to process higher data sizes with weak scaling. Additionally, we demonstrate multiple dimensions of parallelization, removing barriers to SciML on extreme-scale inputs.

Training AI models for computational pathology currently requires access to expensive whole-slide-image datasets, GPU infrastructure, deep expertise in machine learning, and substantial engineering effort. We present CellDX AI Autopilot, a platform that lets users -- from pathologists with no ML background to ML practitioners running many parallel experiments -- train, evaluate, and deploy whole-slide image classifiers through natural language interaction with an AI agent. The platform provides a structured set of agent skills that guide the user through dataset curation, automated hyperparameter tuning, multi-strategy model comparison, and human-in-the-loop deployment, all on a pre-built dataset of over 32,000 cases and 66,000 H&E-stained whole-slide images with pre-extracted features. We describe the agent skill architecture, the underlying Multiple Instance Learning (MIL) training framework supporting four classification strategies, and an iterative pairwise hyperparameter search (grid or seeded random) that reduces tuning cost by over 30x compared to exhaustive search. CellDX AI Autopilot is, to our knowledge, the first system to expose pathology-specialized agent skills and a pathology-specialized training platform to general-purpose AI agents (e.g. any LLM-based agent runtime), delivering end-to-end automated model training without requiring the agent itself to be domain-specific. The platform addresses both the ML-expertise bottleneck that limits adoption in diagnostic pathology and the engineering bottleneck that limits how many experiments a researcher can run cost-effectively.

Out-of-distribution (OOD) detection is essential for building reliable AI systems, as models that produce outputs for invalid inputs cannot be trusted. Although deep learning (DL) is often assumed to outperform traditional machine learning (ML), medical imaging data are typically acquired under standardized protocols, leading to relatively constrained image variability in OOD detection tasks. This motivates a direct comparison between ML and DL approaches in this setting. The two approaches are evaluated on open datasets comprising over 60,000 fundus and non-fundus images across multiple resolutions. Both approaches achieved an AUROC of 1.000 and accuracies between 0.999 and 1.000 on internal and external validation sets, showing comparable detection performance. The ML approach, however, exhibited substantially lower end-to-end latency while maintaining equivalent accuracy, indicating greater computational efficiency. These results suggest that for OOD detection tasks of limited visual complexity, lightweight ML approaches can achieve DL-level performance with significantly reduced computational cost, supporting practical real-world deployment.

ML models in healthcare are typically evaluated using curated real-world EHR data. A key limitation of such evaluations is that they may fail to assess the robustness of ML models to changes in the data at deployment, which is a common issue because EHR data used for ML model development cannot capture all such changes. Mass casualty incidents (MCIs) caused by disasters are critical instances where this will be an issue, as they induce rare, uncertain, and novel changes to routine system conditions. Because real-world EHR data from MCIs are often limited or unavailable, assessing ML robustness under such conditions before deployment remains challenging. Here, we propose an agent-based modelling approach for generating synthetic EHR data to evaluate the robustness of ML models under MCI scenarios. We use real-world EHR data to develop and calibrate an agent-based model (ABM) of an emergency department (ED) that explicitly models patient arrivals, resource capacity, and clinical workflow. By changing these system conditions to reflect plausible MCI scenarios, the ED model generates synthetic versions of the real-world EHR data that exhibit shifts in system behaviour. Using these synthetic data, we test ML models for predicting length of stay. We observed consistent declines in recall under MCI conditions relative to baseline system conditions, resulting in an increase in the number of patients with prolonged length of stay that were missed by the ML models. These results highlight the impact of changes in system conditions on patient outcomes, EHR data, and ML model performance. Our work establishes ABM-based synthetic EHR data generation as a proactive and systematic approach for evaluating the robustness of ML models under MCI or other system conditions not captured in real-world EHR data, supporting the safer and more effective deployment of ML models in healthcare systems.

While machine learning has revolutionized many fields such as natural language processing (NLP) and computer vision, its impact on time-series forecasting is still widely disputed, especially in the finance domain. This paper compares forecasting performance on U.S. Treasury yield curve data across econometrics/time-series analysis, classical machine learning, and deep learning methods, using daily data over 47 years. The Treasury yield curve is important because it is widely used by every participant in the bond markets, which are larger than equity markets. We examine a variety of methods that have not been tested on yield curve forecasting, especially deep learning algorithms. The algorithms include the Autoregressive Integrated Moving Average (ARIMA) model and its extensions, naive benchmarks, ensemble methods, Recurrent Neural Networks (RNNs), and multiple transformers built for forecasting. ARIMA and naive econometric models outperform other models overall, except in one time block. Of the machine learning methods, TimeGPT, LGBM and RNNs perform the best. Furthermore, the paper explores whether stationary or nonstationary data are more appropriate as input to deep learning models.

If a person can solve a task, can measuring their brain make it easier to train a model to solve that task too? Recent NeuroAI work suggests that supplementing task training with neural recordings can modestly improve model performance and robustness. However, it is unclear when there should be a benefit from using neural data and how much benefit to expect. We formulate this question mathematically, and begin to address it theoretically using a simple, analytically tractable linear gaussian model of task targets and neural recordings. For a multimodal estimator trained on both brain data and task labels, we derive scaling laws for how performance scales with the numbers of brain and task samples. From these laws we derive relative value and exchange rates between brain samples and task samples, quantifying how much extra task samples neural data is worth as a function of task-brain alignment, neural and task noise, latent dimension, and brain data sample size. We also analyze test distribution shift, to identify conditions where brain-regularized learning can produce substantial robustness gains through learned invariances. Finally, under a fixed collection budget, we characterize the regimes in which brain data is worth collecting. Our results provide a foundation for understanding how valuable brain data could be for improving machine learning.

The scaling laws guiding modern model training were calibrated for a single regime: data-rich, single-epoch pretraining. The dominant such scaling law form, Chinchilla's $L = E + A/N^α+ B/D^β$, has three structural limitations outside that regime: it diverges as unique data shrinks instead of saturating at the uninformed baseline; it cannot represent overfitting when capacity exceeds the data; and it conflates total examples seen with unique examples available. We propose a closed-form extension, $L(N, D, T) = E + (L_0 - E)\,h/(1+h)$ with $h = a/N^α+ b/T^β+ c\,N^γ/D^δ$, that decomposes loss into undercapacity, undertraining, and overfitting terms. It saturates between the irreducible loss $E$ and an uninformed baseline $L_0$ fixed by the loss type, and reduces to Chinchilla in the data-rich, single-epoch limit. We validate it on four multi-epoch experiments spanning four architecture families (MLPs, ResNets, Fourier neural operators, and transformers) across vision, scientific ML, and language domains, and refit it to five published LLM scaling-law grids. Extrapolating to higher compute and larger unique data than seen at fit time, our form achieves state-of-the-art RMSE on every published LLM grid we evaluate and on most cells of our constructed experiments. Once calibrated, the form admits a cost-aware allocation that recovers Chinchilla's optimum when data is free and shifts toward smaller corpora and more epochs as data grows expensive.

Atmospheric visibility is a critical variable for transportation safety and air quality management, however, accurate prediction remains challenging due to the complex interactions between meteorological conditions and air pollutants, as well as the rarity of low-visibility events. This study introduces a machine learning framework to nowcast visibility in six major South Korean cities. To handle the imbalance in the 2018-2020 training data, we applied the Synthetic Minority Over-sampling Technique with Nominal and Continuous (SMOTENC) and Conditional Tabular Generative Adversarial Network (CTGAN). An ensemble approach combining machine learning and deep learning models was then used and evaluated on a 2021 test dataset. The results revealed a marked decline in predictive performance in the test set compared to the cross-validation phase. This degradation was attributed to a distributional shift between training and testing periods, which was quantitatively confirmed by measuring the Wasserstein distance of the most influential feature identified by SHAP analysis. In general, this study presents a methodology that aims to simultaneously address the dual challenges of data imbalance and temporal distributional shifts, and emphasizes the necessity of accounting for evolving external environmental factors when implementing nowcasting models on time-series data.

Machine Learning Interatomic Potentials play a fundamental role in computational chemistry and materials science, enabling applications from molecular dynamics simulations to drug design and materials discovery. While recent approaches can estimate inter-atomic forces with high precision, it remains unclear to what extent they can generalise to previously unseen molecules. Do they learn the compositional structure of chemistry, capturing how molecular fragments and their combinations determine properties, or do they primarily learn to interpolate patterns that are specific to the training examples? To address this question, we propose a benchmark consisting of four tasks that require some form of compositional generalisation. In each task, models are tested on molecules that were unseen during training, but the training data is chosen such that generalisation to the test examples should be feasible for models that learn the underlying physical principles. Our empirical analysis shows that the considered tasks are highly challenging for state-of-the-art models, with errors on out-of-distribution examples often an order of magnitude higher than on in-distribution examples, even when using foundation models that have been pre-trained on millions of molecules.

In this thesis, we develop algorithms with theoretical guarantees for ensuring reliability and accountability of Machine Learning (ML) systems. As ML systems evolve from predictive models to generative models and autonomous agents, the landscape of trustworthy AI has shifted. This thesis introduces tools grounded in information theory, optimization, and statistical learning to mitigate bias, reduce arbitrary decisions, ensure content provenance, and evaluate LLM-driven agents in autonomous settings. Towards mitigating bias and arbitrariness in traditional ML models, we introduce a kernel-based method to achieve multiaccuracy across complex subpopulations that traditional demographic categories may overlook. We also develop methods to address predictive multiplicity, where equally accurate models yield conflicting individual predictions. We ensure the accountability in generative AI through watermarking large language models (LLMs). We characterize the information-theoretic trade-off between watermark detection and text distortion and derive optimal watermarking strategies by leveraging optimal transport and coding theory. Empirical evaluations show our watermarks achieve a superior detection-quality tradeoff across language generation and coding tasks. Finally, we evaluate autonomous LLM agents in multi-agent environments through the first simulator of a fully LLM-driven supply chain. LLM agents offer significant performance gains, outperforming human teams and reducing costs by up to 67%, but also introduce systemic risks, including costly tail events.

Machine Learning (ML) models trained on complex health surveys such as the National Health and Nutrition Examination Survey (NHANES) often ignore primary sampling units, stratification variables, and sampling weights. This practice violates the independence assumptions of standard evaluation methods. As a result, estimates become biased, uncertainty is underestimated, and fairness assessments fail to reflect population-level disparities. We propose Survey-aware Machine Learning (SaML), a nine-step guideline that incorporates survey design metadata across the ML lifecycle. Through a scoping review of 16 methodological papers, we summarize existing work on weighted model training, design-based cross-validation, and survey-adjusted performance evaluation. We also identify gaps in hyperparameter tuning and deployment. We provide task-specific guidance that clarifies which steps are required for different analytical objectives. SaML provides a checklist for valid population inference from survey data.

Machine learning research has grown exponentially while its communication norms have not. We argue NeurIPS should adopt explicit, measurable writing standards. We analyze 2.8 million arXiv papers (1991-2025), 24,772 NeurIPS papers (1987-2024), and 24.5 million PubMed papers (1990-2025), applying classical readability scores, the Hohmann writing style suite (including sensational language), acronym density and reuse, an LLM as judge readability protocol, and citations from OpenAlex and Semantic Scholar. Four patterns emerge. First, NeurIPS abstracts score harder to read on every classical readability metric: Flesch Reading Ease falls from about 24 in 1987 to 13 in 2024, and sensational language rises by about 50 percent in NeurIPS abstracts between 2015 and 2024. Second, acronym density in NeurIPS titles has grown from 0.33 per 100 words in 1987 to 3.21 in 2024, and about 89 percent of NeurIPS acronyms are used fewer than ten times, ten points above the science-wide baseline. Third, more readable NeurIPS papers tend to receive more citations, suggesting readability and impact are correlated and that less readable papers risk remaining fragmented. LLM as judge scores rate NeurIPS abstracts as roughly stable from 1987 to 2022, with early signs of improvement thereafter, a pattern that disagrees with every classical readability metric and raises a design question for enforcement: is the target reader a human or an LLM? Lastly, NeurIPS volume has grown roughly 50-fold between 1987 and 2024. Assuming the goal is to optimise for human readers, we propose seven standards NeurIPS could pilot at NeurIPS 2027: an acronym budget with a venue-approved term list, a human readability threshold, stricter citation standards, standalone visual elements, a plain language summary, a pre-registered acronym glossary, and open source audit tooling.

Modern AI progress has been driven by ML methods that are generalizable across settings and scalable to larger regimes. As large language models demonstrate advanced capabilities in reasoning, coding, and engineering tasks, it is increasingly important to understand whether they can discover such methods rather than only apply existing ones. We introduce MLS-Bench, a benchmark for evaluating whether AI systems can invent generalizable and scalable ML methods. MLS-Bench contains 140 tasks across 12 domains, each requiring an agent to improve one targeted component of an ML system or algorithm and demonstrate that the improvement generalizes across controlled settings and scales. We find that current agents remain far from reliably surpassing human-designed methods, and that engineering-style tuning is easier for them than genuine method invention. We further study the effects of test-time scaling, adaptive compute allocation, and context provision on agents' discovery performance, together with case studies of their behavior. Our analyses suggest that the bottleneck is not only in proposing new methods, but also in the scientific insight needed to plan, validate, and scale claims about them. More search, compute, or context alone does not remove this bottleneck. We build and maintain a community platform for cumulative and comparable iteration, and release the data and code at https://mls-bench.com.

Collaborative machine learning (CML) enables multiple clients to train a global model jointly in a data-distributed setting. To address data privacy and communication efficiency, one-shot CML has been increasingly adopted, where clients communicate with the server only once by sharing synthetic or processed proxy data. This single-round communication, however, eliminates the possibility of iterative correction at the server, making the learning process particularly vulnerable to client unreliability. In this setting, unreliable clients, whether malicious or non-malicious, may provide biased proxy data that favors certain groups, thereby degrading the fairness of the global model and harming minority or unprivileged groups. In this work, we propose a server-side defense framework based on a bilevel optimization formulation. The proposed approach learns client-level weights to mitigate the influence of biased client proxy data while enforcing fairness constraints by using a very small trusted root dataset available at the server. Experimental results on benchmark datasets show that our method improves fairness with little accuracy loss under biased proxy data contributions from unreliable clients. Moreover, the proposed approach remains effective even when unreliable clients make up a majority of the system, consistently outperforming other existing methods.

Performance evaluation is essential for assessing the quality of machine learning (ML) models and guiding deployment decisions. In federated learning (FL), assessing the performance is challenging because data are distributed across participants. Consequently, the coordinator must rely on locally computed evaluation metrics and aggregate them to assess the global model. A key challenge is that common aggregation strategies, such as weighted averaging based on the local samples per participant, do not always produce the same results as centralized evaluation. Existing definitions of performance evaluation are largely tailored to accuracy and do not generalize to other metrics, leading to inconsistencies between participant-based and centralized evaluation. However, such discrepancies are inconsistent with the FL objective and lead to a wrong calculation of the metric. To address this issue, we examine the underlying reasons for these discrepancies and propose FLAM, a performance evaluation method based on aggregatable measures that yields the same results as centralized evaluation without the need for a global test dataset.

The escalating complexity of modern machine learning necessitates solving challenging non-convex optimization problems, particularly in high-dimensional regimes and scenarios contaminated by gross outliers. Traditional approaches, relying on convex relaxations or specialized local search heuristics, frequently succumb to suboptimal local minima and fail to recover the true underlying discrete structures. In this paper, we propose treating these non-convex challenges as a global search problem and introduce a unified framework based on Quantum-Inspired Evolutionary Optimization (QIEO). By leveraging a probabilistic representation inspired by quantum superposition, QIEO maintains a global view of the search space, enabling it to tunnel through local optima that trap conventional gradient-based and greedy solvers. We comprehensively evaluate QIEO across diverse non-convex applications, including sparse signal recovery (gene expression analysis and compressed sensing) and robust linear regression. Extensive benchmarking against state-of-the-art continuous solvers (ADAM, Differential Evolution), classical metaheuristics (Genetic Algorithms), and specialized non-convex algorithms (Iterative Hard Thresholding) demonstrates that QIEO consistently achieves superior structural fidelity, lower mean squared error, and enhanced robustness without support inflation. Our findings suggest that embracing a quantum-inspired global search provides a resilient, unified paradigm for overcoming the inherent intractability of discrete nonconvex machine learning landscapes.

Decentralized machine learning often relies on outsourcing computations, such as gradient evaluations, to untrusted worker nodes. Existing robust aggregation methods can mitigate malicious behavior under honest-majority assumptions, but may fail when adversaries control a majority of the workers. We study this adversary-dominated setting through an incentive-oriented framework in which reports are accepted and rewarded only when they are mutually consistent up to a threshold. This turns the adversary from a pure saboteur into a rational agent that trades off increasing estimation error against the risk of rejection and loss of reward. We consider iterative optimization under this model. Unlike one-shot computation, iterative learning requires long-horizon decisions: permissive acceptance rules enable faster early progress but admit more adversarial corruption, while strict rules improve estimation accuracy but cause frequent rejections. We propose \mathsf{VISTA}, an adaptive algorithm that tunes the acceptance threshold using the optimization history. Numerical results show that \mathsf{VISTA} improves convergence over static thresholds. We also provide a rigorous convergence analysis showing that, with suitable incentive-aware adaptation, adversary-dominated decentralized learning can retain the asymptotic convergence behavior of standard SGD without relying on an honest majority.

Relational learning is a challenging problem that has motivated a wide range of approaches, including graph-based models (e.g., graph neural networks, graph transformers), tabular methods (e.g., tabular foundation models), and sequence-based approaches (e.g., large language models), each with its own advantages and limitations. We propose RelAgent, an LLM-based autonomous data scientist for relational learning, which operates in two phases. In the search phase, an LLM agent uses database, validation, and evaluation workspace tools to construct SQL feature programs and select a predictive model. In the inference phase, the resulting program is executed without further LLM calls. The final predictor consists of SQL queries and a classical model, enabling fast, deterministic, and intrinsically interpretable predictions: features are human-readable queries, and predictions depend only on the resulting query-defined feature map, enabling scalable deployment using standard database systems.