Daily Papers

We consider the problem of global optimization with noisy zeroth order oracles - a well-motivated problem useful for various applications ranging from hyper-parameter tuning for deep learning to new material design. Existing work relies on Gaussian processes or other non-parametric family, which suffers from the curse of dimensionality. In this paper, we propose a new algorithm GO-UCB that leverages a parametric family of functions (e.g., neural networks) instead. Under a realizable assumption and a few other mild geometric conditions, we show that GO-UCB achieves a cumulative regret of O(T) where T is the time horizon. At the core of GO-UCB is a carefully designed uncertainty set over parameters based on gradients that allows optimistic exploration. Synthetic and real-world experiments illustrate GO-UCB works better than Bayesian optimization approaches in high dimensional cases, even if the model is misspecified.

We discuss methods for modeling eclipsing binary stars using the "physical", "simplified" and "phenomenological" models. There are few realizations of the "physical" Wilson-Devinney (1971) code and its improvements, e.g. Binary Maker, Phoebe. A parameter search using the Monte-Carlo method was realized by Zola et al. (2010), which is efficient in expense of too many evaluations of the test function. We compare existing algorithms of minimization of multi-parametric functions and propose to use a "combined" algorithm, depending on if the Hessian matrix is positively determined. To study methods, a simply fast-computed function resembling the "complete" test function for the physical model. Also we adopt a simplified model of an eclipsing binary at a circular orbit assuming spherical components with an uniform brightness distribution. This model resembles more advanced models in a sense of correlated parameter estimates due to a similar topology of the test function. Such a model may be applied to detached Algol-type systems, where the tidal distortion of components is negligible.

We propose a novel, projection based way to incorporate the conditional information into the discriminator of GANs that respects the role of the conditional information in the underlining probabilistic model. This approach is in contrast with most frameworks of conditional GANs used in application today, which use the conditional information by concatenating the (embedded) conditional vector to the feature vectors. With this modification, we were able to significantly improve the quality of the class conditional image generation on ILSVRC2012 (ImageNet) 1000-class image dataset from the current state-of-the-art result, and we achieved this with a single pair of a discriminator and a generator. We were also able to extend the application to super-resolution and succeeded in producing highly discriminative super-resolution images. This new structure also enabled high quality category transformation based on parametric functional transformation of conditional batch normalization layers in the generator.

Optimization plays a costly and crucial role in developing machine learning systems. In learned optimizers, the few hyperparameters of commonly used hand-designed optimizers, e.g. Adam or SGD, are replaced with flexible parametric functions. The parameters of these functions are then optimized so that the resulting learned optimizer minimizes a target loss on a chosen class of models. Learned optimizers can both reduce the number of required training steps and improve the final test loss. However, they can be expensive to train, and once trained can be expensive to use due to computational and memory overhead for the optimizer itself. In this work, we identify and quantify the design features governing the memory, compute, and performance trade-offs for many learned and hand-designed optimizers. We further leverage our analysis to construct a learned optimizer that is both faster and more memory efficient than previous work. Our model and training code are open source.

Federated optimization studies the problem of collaborative function optimization among multiple clients (e.g. mobile devices or organizations) under the coordination of a central server. Since the data is collected separately by each client and always remains decentralized, federated optimization preserves data privacy and allows for large-scale computing, which makes it a promising decentralized machine learning paradigm. Though it is often deployed for tasks that are online in nature, e.g., next-word prediction on keyboard apps, most works formulate it as an offline problem. The few exceptions that consider federated bandit optimization are limited to very simplistic function classes, e.g., linear, generalized linear, or non-parametric function class with bounded RKHS norm, which severely hinders its practical usage. In this paper, we propose a new algorithm, named Fed-GO-UCB, for federated bandit optimization with generic non-linear objective function. Under some mild conditions, we rigorously prove that Fed-GO-UCB is able to achieve sub-linear rate for both cumulative regret and communication cost. At the heart of our theoretical analysis are distributed regression oracle and individual confidence set construction, which can be of independent interests. Empirical evaluations also demonstrate the effectiveness of the proposed algorithm.

We propose the Swish-T family, an enhancement of the existing non-monotonic activation function Swish. Swish-T is defined by adding a Tanh bias to the original Swish function. This modification creates a family of Swish-T variants, each designed to excel in different tasks, showcasing specific advantages depending on the application context. The Tanh bias allows for broader acceptance of negative values during initial training stages, offering a smoother non-monotonic curve than the original Swish. We ultimately propose the Swish-T_{C} function, while Swish-T and Swish-T_{B}, byproducts of Swish-T_{C}, also demonstrate satisfactory performance. Furthermore, our ablation study shows that using Swish-T_{C} as a non-parametric function can still achieve high performance. The superiority of the Swish-T family has been empirically demonstrated across various models and benchmark datasets, including MNIST, Fashion MNIST, SVHN, CIFAR-10, and CIFAR-100. The code is publicly available at https://github.com/ictseoyoungmin/Swish-T-pytorch.

A fundamental open challenge in modern LLM scaling is the lack of understanding around emergent capabilities. In particular, language model pretraining loss is known to be highly predictable as a function of compute. However, downstream capabilities are far less predictable -- sometimes even exhibiting emergent jumps -- which makes it challenging to anticipate the capabilities of future models. In this work, we first pose the task of emergence prediction: given access to current LLMs that have random few-shot accuracy on a task, can we predict whether future models (GPT-N+1) will have non-trivial accuracy on that task? We then discover a simple insight for this problem: finetuning LLMs on a given task can shift the point in scaling at which emergence occurs towards less capable models. To operationalize this insight, we can finetune LLMs with varying amounts of data and fit a parametric function that predicts when emergence will occur (i.e., "emergence laws"). We validate this approach using four standard NLP benchmarks where large-scale open-source LLMs already demonstrate emergence (MMLU, GSM8K, CommonsenseQA, and CoLA). Using only small-scale LLMs, we find that, in some cases, we can accurately predict whether models trained with up to 4x more compute have emerged. Finally, we present a case study of two realistic uses for emergence prediction.

Applications such as weather forecasting and personalized medicine demand models that output calibrated probability estimates---those representative of the true likelihood of a prediction. Most models are not calibrated out of the box but are recalibrated by post-processing model outputs. We find in this work that popular recalibration methods like Platt scaling and temperature scaling are (i) less calibrated than reported, and (ii) current techniques cannot estimate how miscalibrated they are. An alternative method, histogram binning, has measurable calibration error but is sample inefficient---it requires O(B/ε^2) samples, compared to O(1/ε^2) for scaling methods, where B is the number of distinct probabilities the model can output. To get the best of both worlds, we introduce the scaling-binning calibrator, which first fits a parametric function to reduce variance and then bins the function values to actually ensure calibration. This requires only O(1/ε^2 + B) samples. Next, we show that we can estimate a model's calibration error more accurately using an estimator from the meteorological community---or equivalently measure its calibration error with fewer samples (O(B) instead of O(B)). We validate our approach with multiclass calibration experiments on CIFAR-10 and ImageNet, where we obtain a 35% lower calibration error than histogram binning and, unlike scaling methods, guarantees on true calibration. In these experiments, we also estimate the calibration error and ECE more accurately than the commonly used plugin estimators. We implement all these methods in a Python library: https://pypi.org/project/uncertainty-calibration

We present a semi-supervised learning framework based on graph embeddings. Given a graph between instances, we train an embedding for each instance to jointly predict the class label and the neighborhood context in the graph. We develop both transductive and inductive variants of our method. In the transductive variant of our method, the class labels are determined by both the learned embeddings and input feature vectors, while in the inductive variant, the embeddings are defined as a parametric function of the feature vectors, so predictions can be made on instances not seen during training. On a large and diverse set of benchmark tasks, including text classification, distantly supervised entity extraction, and entity classification, we show improved performance over many of the existing models.

The activation function plays a crucial role in model optimisation, yet the optimal choice remains unclear. For example, the Sigmoid activation is the de-facto activation in balanced classification tasks, however, in imbalanced classification, it proves inappropriate due to bias towards frequent classes. In this work, we delve deeper in this phenomenon by performing a comprehensive statistical analysis in the classification and intermediate layers of both balanced and imbalanced networks and we empirically show that aligning the activation function with the data distribution, enhances the performance in both balanced and imbalanced tasks. To this end, we propose the Adaptive Parametric Activation (APA) function, a novel and versatile activation function that unifies most common activation functions under a single formula. APA can be applied in both intermediate layers and attention layers, significantly outperforming the state-of-the-art on several imbalanced benchmarks such as ImageNet-LT, iNaturalist2018, Places-LT, CIFAR100-LT and LVIS and balanced benchmarks such as ImageNet1K, COCO and V3DET. The code is available at https://github.com/kostas1515/AGLU.

The performance of deep network learning strongly depends on the choice of the non-linear activation function associated with each neuron. However, deciding on the best activation is non-trivial, and the choice depends on the architecture, hyper-parameters, and even on the dataset. Typically these activations are fixed by hand before training. Here, we demonstrate how to eliminate the reliance on first picking fixed activation functions by using flexible parametric rational functions instead. The resulting Pad\'e Activation Units (PAUs) can both approximate common activation functions and also learn new ones while providing compact representations. Our empirical evidence shows that end-to-end learning deep networks with PAUs can increase the predictive performance. Moreover, PAUs pave the way to approximations with provable robustness. https://github.com/ml-research/pau

The classical development of neural networks has primarily focused on learning mappings between finite-dimensional Euclidean spaces. Recently, this has been generalized to neural operators that learn mappings between function spaces. For partial differential equations (PDEs), neural operators directly learn the mapping from any functional parametric dependence to the solution. Thus, they learn an entire family of PDEs, in contrast to classical methods which solve one instance of the equation. In this work, we formulate a new neural operator by parameterizing the integral kernel directly in Fourier space, allowing for an expressive and efficient architecture. We perform experiments on Burgers' equation, Darcy flow, and Navier-Stokes equation. The Fourier neural operator is the first ML-based method to successfully model turbulent flows with zero-shot super-resolution. It is up to three orders of magnitude faster compared to traditional PDE solvers. Additionally, it achieves superior accuracy compared to previous learning-based solvers under fixed resolution.

We present NNN, an experimental Transformer-based neural network approach to marketing measurement. Unlike Marketing Mix Models (MMMs) which rely on scalar inputs and parametric decay functions, NNN uses rich embeddings to capture both quantitative and qualitative aspects of marketing and organic channels (e.g., search queries, ad creatives). This, combined with its attention mechanism, potentially enables NNN to model complex interactions, capture long-term effects, and improve sales attribution accuracy. We show that L1 regularization permits the use of such expressive models in typical data-constrained settings. Evaluating NNN on simulated and real-world data demonstrates its efficacy, particularly through considerable improvement in predictive power. In addition to marketing measurement, the NNN framework can provide valuable, complementary insights through model probing, such as evaluating keyword or creative effectiveness.

Hoffmann et al. (2022) propose three methods for estimating a compute-optimal scaling law. We attempt to replicate their third estimation procedure, which involves fitting a parametric loss function to a reconstruction of data from their plots. We find that the reported estimates are inconsistent with their first two estimation methods, fail at fitting the extracted data, and report implausibly narrow confidence intervals--intervals this narrow would require over 600,000 experiments, while they likely only ran fewer than 500. In contrast, our rederivation of the scaling law using the third approach yields results that are compatible with the findings from the first two estimation procedures described by Hoffmann et al.

Autoregressive models have achieved impressive results over a wide range of domains in terms of generation quality and downstream task performance. In the continuous domain, a key factor behind this success is the usage of quantized latent spaces (e.g., obtained via VQ-VAE autoencoders), which allow for dimensionality reduction and faster inference times. However, using existing pre-trained models to perform new non-trivial tasks is difficult since it requires additional fine-tuning or extensive training to elicit prompting. This paper introduces LASS as a way to perform vector-quantized Latent Autoregressive Source Separation (i.e., de-mixing an input signal into its constituent sources) without requiring additional gradient-based optimization or modifications of existing models. Our separation method relies on the Bayesian formulation in which the autoregressive models are the priors, and a discrete (non-parametric) likelihood function is constructed by performing frequency counts over latent sums of addend tokens. We test our method on images and audio with several sampling strategies (e.g., ancestral, beam search) showing competitive results with existing approaches in terms of separation quality while offering at the same time significant speedups in terms of inference time and scalability to higher dimensional data.

Prevailing Multimodal Large Language Models (MLLMs) encode the input image(s) as vision tokens and feed them into the language backbone, similar to how Large Language Models (LLMs) process the text tokens. However, the number of vision tokens increases quadratically as the image resolutions, leading to huge computational costs. In this paper, we consider improving MLLM's efficiency from two scenarios, (I) Reducing computational cost without degrading the performance. (II) Improving the performance with given budgets. We start with our main finding that the ranking of each vision token sorted by attention scores is similar in each layer except the first layer. Based on it, we assume that the number of essential top vision tokens does not increase along layers. Accordingly, for Scenario I, we propose a greedy search algorithm (G-Search) to find the least number of vision tokens to keep at each layer from the shallow to the deep. Interestingly, G-Search is able to reach the optimal reduction strategy based on our assumption. For Scenario II, based on the reduction strategy from G-Search, we design a parametric sigmoid function (P-Sigmoid) to guide the reduction at each layer of the MLLM, whose parameters are optimized by Bayesian Optimization. Extensive experiments demonstrate that our approach can significantly accelerate those popular MLLMs, e.g. LLaVA, and InternVL2 models, by more than 2 times without performance drops. Our approach also far outperforms other token reduction methods when budgets are limited, achieving a better trade-off between efficiency and effectiveness.

Human experts often struggle to select the best option from a large set of items with multiple competing objectives, a process bottlenecked by the difficulty of formalizing complex, implicit preferences. To address this, we introduce LISTEN, a framework that leverages a Large Language Model (LLM) as a zero-shot preference oracle, guided only by an expert's high-level priorities in natural language. To operate within LLM constraints like context windows and inference costs, we propose two iterative algorithms: LISTEN-U, which uses the LLM to refine a parametric utility function, and LISTEN-T, a non-parametric method that performs tournament-style selections over small batches of solutions. Evaluated on diverse tasks including flight booking, shopping, and exam scheduling, our results show LISTEN-U excels when preferences are parametrically aligned (a property we measure with a novel concordance metric), while LISTEN-T offers more robust performance. This work explores a promising direction for steering complex multi-objective decisions directly with natural language, reducing the cognitive burden of traditional preference elicitation.

Wasserstein gradient flow has emerged as a promising approach to solve optimization problems over the space of probability distributions. A recent trend is to use the well-known JKO scheme in combination with input convex neural networks to numerically implement the proximal step. The most challenging step, in this setup, is to evaluate functions involving density explicitly, such as entropy, in terms of samples. This paper builds on the recent works with a slight but crucial difference: we propose to utilize a variational formulation of the objective function formulated as maximization over a parametric class of functions. Theoretically, the proposed variational formulation allows the construction of gradient flows directly for empirical distributions with a well-defined and meaningful objective function. Computationally, this approach replaces the computationally expensive step in existing methods, to handle objective functions involving density, with inner loop updates that only require a small batch of samples and scale well with the dimension. The performance and scalability of the proposed method are illustrated with the aid of several numerical experiments involving high-dimensional synthetic and real datasets.

Our research aims to unify existing works' diverging opinions on how architectural components affect the adversarial robustness of CNNs. To accomplish our goal, we synthesize a suite of three generalizable robust architectural design principles: (a) optimal range for depth and width configurations, (b) preferring convolutional over patchify stem stage, and (c) robust residual block design through adopting squeeze and excitation blocks and non-parametric smooth activation functions. Through extensive experiments across a wide spectrum of dataset scales, adversarial training methods, model parameters, and network design spaces, our principles consistently and markedly improve AutoAttack accuracy: 1-3 percentage points (pp) on CIFAR-10 and CIFAR-100, and 4-9 pp on ImageNet. The code is publicly available at https://github.com/poloclub/robust-principles.

Activation functions (AFs) are crucial components of deep neural networks (DNNs), having a significant impact on their performance. An activation function in a DNN is typically a smooth, nonlinear function that transforms an input signal into an output signal for the subsequent layer. In this paper, we propose the Parametric Leaky Tanh (PLTanh), a novel hybrid activation function designed to combine the strengths of both the Tanh and Leaky ReLU (LReLU) activation functions. PLTanh is differentiable at all points and addresses the 'dying ReLU' problem by ensuring a non-zero gradient for negative inputs, consistent with the behavior of LReLU. By integrating the unique advantages of these two diverse activation functions, PLTanh facilitates the learning of more intricate nonlinear relationships within the network. This paper presents an empirical evaluation of PLTanh against established activation functions, namely ReLU, LReLU, and ALReLU utilizing five diverse datasets.

It is often useful to compactly summarize important properties of model parameters and training data so that they can be used later without storing and/or iterating over the entire dataset. As a specific case, we consider estimating the Function Space Distance (FSD) over a training set, i.e. the average discrepancy between the outputs of two neural networks. We propose a Linearized Activation Function TRick (LAFTR) and derive an efficient approximation to FSD for ReLU neural networks. The key idea is to approximate the architecture as a linear network with stochastic gating. Despite requiring only one parameter per unit of the network, our approach outcompetes other parametric approximations with larger memory requirements. Applied to continual learning, our parametric approximation is competitive with state-of-the-art nonparametric approximations, which require storing many training examples. Furthermore, we show its efficacy in estimating influence functions accurately and detecting mislabeled examples without expensive iterations over the entire dataset.

The analysis of non-stationary time-series data requires insight into its local and global patterns with physical interpretability. However, traditional smoothing algorithms, such as B-splines, Savitzky-Golay filtering, and Empirical Mode Decomposition (EMD), lack the ability to perform parametric optimization with guaranteed continuity. In this paper, we propose Functional Continuous Decomposition (FCD), a JAX-accelerated framework that performs parametric, continuous optimization on a wide range of mathematical functions. By using Levenberg-Marquardt optimization to achieve up to C^1 continuous fitting, FCD transforms raw time-series data into M modes that capture different temporal patterns from short-term to long-term trends. Applications of FCD include physics, medicine, financial analysis, and machine learning, where it is commonly used for the analysis of signal temporal patterns, optimized parameters, derivatives, and integrals of decomposition. Furthermore, FCD can be applied for physical analysis and feature extraction with an average SRMSE of 0.735 per segment and a speed of 0.47s on full decomposition of 1,000 points. Finally, we demonstrate that a Convolutional Neural Network (CNN) enhanced with FCD features, such as optimized function values, parameters, and derivatives, achieved 16.8% faster convergence and 2.5% higher accuracy over a standard CNN.

Large Language Models (LLMs) have demonstrated notable proficiency in both code generation and comprehension across multiple programming languages. However, the mechanisms underlying this proficiency remain underexplored, particularly with respect to whether distinct programming languages are processed independently or within a shared parametric region. Drawing an analogy to the specialized regions of the brain responsible for distinct cognitive functions, we introduce the concept of Coding Spot, a specialized parametric region within LLMs that facilitates coding capabilities. Our findings identify this Coding Spot and show that targeted modifications to this subset significantly affect performance on coding tasks, while largely preserving non-coding functionalities. This compartmentalization mirrors the functional specialization observed in cognitive neuroscience, where specific brain regions are dedicated to distinct tasks, suggesting that LLMs may similarly employ specialized parameter regions for different knowledge domains.

In this paper, we consider the problem of conditional anomaly detection that aims to identify data instances with an unusual response or a class label. We develop a new non-parametric approach for conditional anomaly detection based on the soft harmonic solution, with which we estimate the confidence of the label to detect anomalous mislabeling. We further regularize the solution to avoid the detection of isolated examples and examples on the boundary of the distribution support. We demonstrate the efficacy of the proposed method on several synthetic and UCI ML datasets in detecting unusual labels when compared to several baseline approaches. We also evaluate the performance of our method on a real-world electronic health record dataset where we seek to identify unusual patient-management decisions.

Timely detection of concerning events is an important problem in clinical practice. In this paper, we consider the problem of conditional anomaly detection that aims to identify data instances with an unusual response, such as the omission of an important lab test. We develop a new non-parametric approach for conditional anomaly detection based on the soft harmonic solution, with which we estimate the confidence of the label to detect anomalous mislabeling. We further regularize the solution to avoid the detection of isolated examples and examples on the boundary of the distribution support. We demonstrate the efficacy of the proposed method in detecting unusual labels on a real-world electronic health record dataset and compare it to several baseline approaches.

Recent advancements in Zero-shot Neural Architecture Search (NAS) highlight the efficacy of zero-cost proxies in various NAS benchmarks. Several studies propose the automated design of zero-cost proxies to achieve SOTA performance but require tedious searching progress. Furthermore, we identify a critical issue with current zero-cost proxies: they aggregate node-wise zero-cost statistics without considering the fact that not all nodes in a neural network equally impact performance estimation. Our observations reveal that node-wise zero-cost statistics significantly vary in their contributions to performance, with each node exhibiting a degree of uncertainty. Based on this insight, we introduce a novel method called Parametric Zero-Cost Proxies (ParZC) framework to enhance the adaptability of zero-cost proxies through parameterization. To address the node indiscrimination, we propose a Mixer Architecture with Bayesian Network (MABN) to explore the node-wise zero-cost statistics and estimate node-specific uncertainty. Moreover, we propose DiffKendall as a loss function to directly optimize Kendall's Tau coefficient in a differentiable manner so that our ParZC can better handle the discrepancies in ranking architectures. Comprehensive experiments on NAS-Bench-101, 201, and NDS demonstrate the superiority of our proposed ParZC compared to existing zero-shot NAS methods. Additionally, we demonstrate the versatility and adaptability of ParZC by transferring it to the Vision Transformer search space.

Parametric verification of linear temporal properties for stochastic models can be expressed as computing the satisfaction probability of a certain property as a function of the parameters of the model. Smoothed model checking (smMC) aims at inferring the satisfaction function over the entire parameter space from a limited set of observations obtained via simulation. As observations are costly and noisy, smMC is framed as a Bayesian inference problem so that the estimates have an additional quantification of the uncertainty. In smMC the authors use Gaussian Processes (GP), inferred by means of the Expectation Propagation algorithm. This approach provides accurate reconstructions with statistically sound quantification of the uncertainty. However, it inherits the well-known scalability issues of GP. In this paper, we exploit recent advances in probabilistic machine learning to push this limitation forward, making Bayesian inference of smMC scalable to larger datasets and enabling its application to models with high dimensional parameter spaces. We propose Stochastic Variational Smoothed Model Checking (SV-smMC), a solution that exploits stochastic variational inference (SVI) to approximate the posterior distribution of the smMC problem. The strength and flexibility of SVI make SV-smMC applicable to two alternative probabilistic models: Gaussian Processes (GP) and Bayesian Neural Networks (BNN). The core ingredient of SVI is a stochastic gradient-based optimization that makes inference easily parallelizable and that enables GPU acceleration. In this paper, we compare the performances of smMC against those of SV-smMC by looking at the scalability, the computational efficiency and the accuracy of the reconstructed satisfaction function.

Non-parametric, k-nearest-neighbor algorithms have recently made inroads to assist generative models such as language models and machine translation decoders. We explore whether such non-parametric models can improve machine translation models at the fine-tuning stage by incorporating statistics from the kNN predictions to inform the gradient updates for a baseline translation model. There are multiple methods which could be used to incorporate kNN statistics and we investigate gradient scaling by a gating mechanism, the kNN's ground truth probability, and reinforcement learning. For four standard in-domain machine translation datasets, compared with classic fine-tuning, we report consistent improvements of all of the three methods by as much as 1.45 BLEU and 1.28 BLEU for German-English and English-German translations respectively. Through qualitative analysis, we found particular improvements when it comes to translating grammatical relations or function words, which results in increased fluency of our model.

The traditional kernel density estimator of an unknown density is by construction completely nonparametric, in the sense that it has no preferences and will work reasonably well for all shapes. The present paper develops a class of semiparametric methods that are designed to work better than the kernel estimator in a broad nonparametric neighbourhood of a given parametric class of densities, for example the normal, while not losing much in precision when the true density is far from the parametric class. The idea is to multiply an initial parametric density estimate with a kernel type estimate of the necessary correction factor. This works well in cases where the correction factor function is less rough than the original density itself. Extensive comparisons with the kernel estimator are carried out, including exact analysis for the class of all normal mixtures. The new method, with a normal start, wins quite often, even in many cases where the true density is far from normal. Procedures for choosing the smoothing parameter of the estimator are also discussed. The new estimator should be particularly useful in higher dimensions, where the usual nonparametric methods have problems. The idea is also spelled out for nonparametric regression.

We introduce a Parametric Information Maximization (PIM) model for the Generalized Category Discovery (GCD) problem. Specifically, we propose a bi-level optimization formulation, which explores a parameterized family of objective functions, each evaluating a weighted mutual information between the features and the latent labels, subject to supervision constraints from the labeled samples. Our formulation mitigates the class-balance bias encoded in standard information maximization approaches, thereby handling effectively both short-tailed and long-tailed data sets. We report extensive experiments and comparisons demonstrating that our PIM model consistently sets new state-of-the-art performances in GCD across six different datasets, more so when dealing with challenging fine-grained problems.

Chip-integrated nonlinear photonics holds the key for advanced optical information processing with superior performance and novel functionalities. Here, we present an optimally mode-matched, periodically poled lithium niobate nanowaveguide for efficient parametric frequency conversions on chip. Using a 4-mm nanowaveguide with subwavelength mode confinement, we demonstrate second harmonic generation with efficiency over 2200%~W^{-1}cm^{-2}, and broadband difference frequency generation with similar efficiency over a 4.5-THz spectral span. These allow us to generate correlated photon pairs over multiple frequency channels via spontaneous parametric down conversion, all in their fundamental spatial modes, with a coincidence to accidental ratio as high as 600. The high efficiency and dense integrability of the present chip devices may pave a viable route to scalable nonlinear applications in both classical and quantum domains.

We present PI3DETR, an end-to-end framework that directly predicts 3D parametric curve instances from raw point clouds, avoiding the intermediate representations and multi-stage processing common in prior work. Extending 3DETR, our model introduces a geometry-aware matching strategy and specialized loss functions that enable unified detection of differently parameterized curve types, including cubic Bézier curves, line segments, circles, and arcs, in a single forward pass. Optional post-processing steps further refine predictions without adding complexity. This streamlined design improves robustness to noise and varying sampling densities, addressing critical challenges in real world LiDAR and 3D sensing scenarios. PI3DETR sets a new state-of-the-art on the ABC dataset and generalizes effectively to real sensor data, offering a simple yet powerful solution for 3D edge and curve estimation.

Parametric computer-aided design (CAD) modeling is fundamental to industrial design, but existing datasets often lack explicit geometric constraints and fine-grained functional semantics, limiting editable, constraint-compliant generation. We present HistCAD, a large-scale dataset featuring constraint-aware modeling sequences that compactly represent procedural operations while ensuring compatibility with native CAD software, encompassing five aligned modalities: modeling sequences, multi-view renderings, STEP-format B-reps, native parametric files, and textual annotations. We develop AM\(_HistCAD\), an annotation module that extracts geometric and spatial features from modeling sequences and uses a large language model to generate complementary annotations of the modeling process, geometric structure, and functional type. Extensive evaluations demonstrate that HistCAD's explicit constraints, flattened sequence format, and multi-type annotations improve robustness, parametric editability, and accuracy in text-driven CAD generation, while industrial parts included in HistCAD further support complex real-world design scenarios. HistCAD thus provides a unified benchmark for advancing editable, constraint-aware, and semantically enriched generative CAD modeling.

We present PIRATR, an end-to-end 3D object detection framework for robotic use cases in point clouds. Extending PI3DETR, our method streamlines parametric 3D object detection by jointly estimating multi-class 6-DoF poses and class-specific parametric attributes directly from occlusion-affected point cloud data. This formulation enables not only geometric localization but also the estimation of task-relevant properties for parametric objects, such as a gripper's opening, where the 3D model is adjusted according to simple, predefined rules. The architecture employs modular, class-specific heads, making it straightforward to extend to novel object types without re-designing the pipeline. We validate PIRATR on an automated forklift platform, focusing on three structurally and functionally diverse categories: crane grippers, loading platforms, and pallets. Trained entirely in a synthetic environment, PIRATR generalizes effectively to real outdoor LiDAR scans, achieving a detection mAP of 0.919 without additional fine-tuning. PIRATR establishes a new paradigm of pose-aware, parameterized perception. This bridges the gap between low-level geometric reasoning and actionable world models, paving the way for scalable, simulation-trained perception systems that can be deployed in dynamic robotic environments. Code available at https://github.com/swingaxe/piratr.

Standard subword tokenizers either treat every orthographic variation of a word (such as hello, Hello, HELLO, and Héllo) as unrelated vocabulary entries, which fragments the embedding space, or discard this variation through lossy normalization. We present the Functionalizer, a lossless pre-tokenizer framework that factors orthographic and structural variations into a compositional opcode/operand prefix stream before tokenization: a canonical base token (operand) prefixed by parametric transformation operators (opcodes) encoded in the Unicode Private Use Area. We introduce operators covering casing (CAPITALIZE), diacritics (13 dedicated opcodes), and character repetition (REPEAT, MULTIREPEAT), which are fully reversible. Across natural language and code corpora, the Functionalizer enables complete corpus coverage with significantly smaller vocabularies under unconstrained exhaustion conditions, reducing actual vocabulary slot requirements by up to 19.7%. Downstream evaluations on 98M-parameter GPT-2 models show that the Functionalizer improves Python code syntax validity (9.12% vs. 7.70%) while reducing duplicate n-gram repetition in natural language prose. These findings demonstrate that functional decomposition can be an effective mechanism for vocabulary-efficient, structurally aware language modeling, and motivate further validation at production scale.

The neural operator has emerged as a powerful tool in learning mappings between function spaces in PDEs. However, when faced with real-world physical data, which are often highly non-uniformly distributed, it is challenging to use mesh-based techniques such as the FFT. To address this, we introduce the Non-Uniform Neural Operator (NUNO), a comprehensive framework designed for efficient operator learning with non-uniform data. Leveraging a K-D tree-based domain decomposition, we transform non-uniform data into uniform grids while effectively controlling interpolation error, thereby paralleling the speed and accuracy of learning from non-uniform data. We conduct extensive experiments on 2D elasticity, (2+1)D channel flow, and a 3D multi-physics heatsink, which, to our knowledge, marks a novel exploration into 3D PDE problems with complex geometries. Our framework has reduced error rates by up to 60% and enhanced training speeds by 2x to 30x. The code is now available at https://github.com/thu-ml/NUNO.

Predicting the microstructural and morphological evolution of materials through phase-field modelling is computationally intensive, particularly for high-throughput parametric studies. While neural operators such as the Fourier neural operator (FNO) show promise in accelerating the solution of parametric partial differential equations (PDEs), the lack of explicit physical constraints, may limit generalisation and long-term accuracy for complex phase-field dynamics. Here, we develop a physics-informed neural operator framework to learn parametric phase-field PDEs, namely PF-PINO. By embedding the residuals of phase-field governing equations into the data-fidelity loss function, our framework effectively enforces physical constraints during training. We validate PF-PINO against benchmark phase-field problems, including electrochemical corrosion, dendritic crystal solidification, and spinodal decomposition. Our results demonstrate that PF-PINO significantly outperforms conventional FNO in accuracy, generalisation capability, and long-term stability. This work provides a robust and efficient computational tool for phase-field modelling and highlights the potential of physics-informed neural operators to advance scientific machine learning for complex interfacial evolution problems.

A CAD model is not engineering-grade merely because it looks correct. It must satisfy design requirements, respond predictably to parameter changes, support controlled edits, match a reference structural response under a declared analysis, and connect to other parts through valid joints. We present CADEngBench, a two-track benchmark for these capabilities. CADEngBench-P evaluates 300 parametric parts, each used for one zero-to-CAD task and one functional-editing task (600 tasks in total), through boundary-representation (B-Rep) validity, engineering and DFM checks, parameter-family perturbations, functional editing, and matched linear-static FEA in CalculiX. CADEngBench-A evaluates 150 body pairs through ranked joint retrieval, exact face-and-edge grounding, joint-frame prediction, and kinematic verification. Across eight multimodal, code-capable models, editing supplied CAD is substantially easier than generating it, while complex edits and matched FEA remain difficult. Assembly predictions often locate the relevant region but fail to recover the recorded joint or mating entities. These results show that CAD evaluation must test engineering behavior rather than appearance alone.

We introduce a general, flexible, parametric survival modelling framework which encompasses key shapes of hazard function (constant, increasing, decreasing, up-then-down, down-then-up), various common survival distributions (log-logistic, Burr type XII, Weibull, Gompertz), and includes defective distributions (i.e., cure models). This generality is achieved using four basic distributional parameters: two scale-type parameters and two shape parameters. Generalising to covariate dependence, the scale-type regression components correspond to accelerated failure time (AFT) and proportional hazards (PH) models. Therefore, this general formulation unifies the most popular survival models which allows us to consider the practical value of possible modelling choices for survival data. Furthermore, in line with our proposed flexible baseline distribution, we advocate the use of multi-parameter regression in which more than one distributional parameter depends on covariates - rather than the usual convention of having a single covariate-dependent (scale) parameter. While many choices are available, we suggest introducing covariates through just one or other of the two scale parameters, which covers AFT and PH models, in combination with a `power' shape parameter, which allows for more complex non-AFT/non-PH effects, while the other shape parameter remains covariate-independent, and handles automatic selection of the baseline distribution. We explore inferential issues in simulations, both with and without a covariate, with particular focus on evidence concerning the need, or otherwise, to include both AFT and PH parameters. We illustrate the efficacy of our modelling framework by investigating differences between treatment groups using data from a lung cancer study and a melanoma study. Censoring is accommodated throughout.

We present a Non-parametric Network for 3D point cloud analysis, Point-NN, which consists of purely non-learnable components: farthest point sampling (FPS), k-nearest neighbors (k-NN), and pooling operations, with trigonometric functions. Surprisingly, it performs well on various 3D tasks, requiring no parameters or training, and even surpasses existing fully trained models. Starting from this basic non-parametric model, we propose two extensions. First, Point-NN can serve as a base architectural framework to construct Parametric Networks by simply inserting linear layers on top. Given the superior non-parametric foundation, the derived Point-PN exhibits a high performance-efficiency trade-off with only a few learnable parameters. Second, Point-NN can be regarded as a plug-and-play module for the already trained 3D models during inference. Point-NN captures the complementary geometric knowledge and enhances existing methods for different 3D benchmarks without re-training. We hope our work may cast a light on the community for understanding 3D point clouds with non-parametric methods. Code is available at https://github.com/ZrrSkywalker/Point-NN.

Physics-informed deep learning often faces optimization challenges due to the complexity of solving partial differential equations (PDEs), which involve exploring large solution spaces, require numerous iterations, and can lead to unstable training. These challenges arise particularly from the ill-conditioning of the optimization problem caused by the differential terms in the loss function. To address these issues, we propose learning a solver, i.e., solving PDEs using a physics-informed iterative algorithm trained on data. Our method learns to condition a gradient descent algorithm that automatically adapts to each PDE instance, significantly accelerating and stabilizing the optimization process and enabling faster convergence of physics-aware models. Furthermore, while traditional physics-informed methods solve for a single PDE instance, our approach extends to parametric PDEs. Specifically, we integrate the physical loss gradient with PDE parameters, allowing our method to solve over a distribution of PDE parameters, including coefficients, initial conditions, and boundary conditions. We demonstrate the effectiveness of our approach through empirical experiments on multiple datasets, comparing both training and test-time optimization performance. The code is available at https://github.com/2ailesB/neural-parametric-solver.

Neural operators, as a powerful approximation to the non-linear operators between infinite-dimensional function spaces, have proved to be promising in accelerating the solution of partial differential equations (PDE). However, it requires a large amount of simulated data, which can be costly to collect. This can be avoided by learning physics from the physics-constrained loss, which we refer to it as mean squared residual (MSR) loss constructed by the discretized PDE. We investigate the physical information in the MSR loss, which we called long-range entanglements, and identify the challenge that the neural network requires the capacity to model the long-range entanglements in the spatial domain of the PDE, whose patterns vary in different PDEs. To tackle the challenge, we propose LordNet, a tunable and efficient neural network for modeling various entanglements. Inspired by the traditional solvers, LordNet models the long-range entanglements with a series of matrix multiplications, which can be seen as the low-rank approximation to the general fully-connected layers and extracts the dominant pattern with reduced computational cost. The experiments on solving Poisson's equation and (2D and 3D) Navier-Stokes equation demonstrate that the long-range entanglements from the MSR loss can be well modeled by the LordNet, yielding better accuracy and generalization ability than other neural networks. The results show that the Lordnet can be 40times faster than traditional PDE solvers. In addition, LordNet outperforms other modern neural network architectures in accuracy and efficiency with the smallest parameter size.

This paper presents a novel end-to-end framework for closed-form computation and visualization of critical point uncertainty in 2D uncertain scalar fields. Critical points are fundamental topological descriptors used in the visualization and analysis of scalar fields. The uncertainty inherent in data (e.g., observational and experimental data, approximations in simulations, and compression), however, creates uncertainty regarding critical point positions. Uncertainty in critical point positions, therefore, cannot be ignored, given their impact on downstream data analysis tasks. In this work, we study uncertainty in critical points as a function of uncertainty in data modeled with probability distributions. Although Monte Carlo (MC) sampling techniques have been used in prior studies to quantify critical point uncertainty, they are often expensive and are infrequently used in production-quality visualization software. We, therefore, propose a new end-to-end framework to address these challenges that comprises a threefold contribution. First, we derive the critical point uncertainty in closed form, which is more accurate and efficient than the conventional MC sampling methods. Specifically, we provide the closed-form and semianalytical (a mix of closed-form and MC methods) solutions for parametric (e.g., uniform, Epanechnikov) and nonparametric models (e.g., histograms) with finite support. Second, we accelerate critical point probability computations using a parallel implementation with the VTK-m library, which is platform portable. Finally, we demonstrate the integration of our implementation with the ParaView software system to demonstrate near-real-time results for real datasets.

We define the bicategory of Graph Convolutional Neural Networks GCNN_n for an arbitrary graph with n nodes. We show it can be factored through the already existing categorical constructions for deep learning called Para and Lens with the base category set to the CoKleisli category of the product comonad. We prove that there exists an injective-on-objects, faithful 2-functor GCNN_n to Para(CoKl(R^{n times n} times -)). We show that this construction allows us to treat the adjacency matrix of a GCNN as a global parameter instead of a a local, layer-wise one. This gives us a high-level categorical characterisation of a particular kind of inductive bias GCNNs possess. Lastly, we hypothesize about possible generalisations of GCNNs to general message-passing graph neural networks, connections to equivariant learning, and the (lack of) functoriality of activation functions.

The approximation of Partial Differential Equations (PDEs) using neural networks has seen significant advancements through Physics-Informed Neural Networks (PINNs). Despite their straightforward optimization framework and flexibility in implementing various PDEs, PINNs often suffer from limited accuracy due to the spectral bias of Multi-Layer Perceptrons (MLPs), which struggle to effectively learn high-frequency and non-linear components. Recently, parametric mesh representations in combination with neural networks have been investigated as a promising approach to eliminate the inductive biases of neural networks. However, they usually require very high-resolution grids and a large number of collocation points to achieve high accuracy while avoiding overfitting issues. In addition, the fixed positions of the mesh parameters restrict their flexibility, making it challenging to accurately approximate complex PDEs. To overcome these limitations, we propose Physics-Informed Gaussians (PIGs), which combine feature embeddings using Gaussian functions with a lightweight neural network. Our approach uses trainable parameters for the mean and variance of each Gaussian, allowing for dynamic adjustment of their positions and shapes during training. This adaptability enables our model to optimally approximate PDE solutions, unlike models with fixed parameter positions. Furthermore, the proposed approach maintains the same optimization framework used in PINNs, allowing us to benefit from their excellent properties. Experimental results show the competitive performance of our model across various PDEs, demonstrating its potential as a robust tool for solving complex PDEs. Our project page is available at https://namgyukang.github.io/Physics-Informed-Gaussians/

In this paper, we present CAD2Program, a new method for reconstructing 3D parametric models from 2D CAD drawings. Our proposed method is inspired by recent successes in vision-language models (VLMs), and departs from traditional methods which rely on task-specific data representations and/or algorithms. Specifically, on the input side, we simply treat the 2D CAD drawing as a raster image, regardless of its original format, and encode the image with a standard ViT model. We show that such an encoding scheme achieves competitive performance against existing methods that operate on vector-graphics inputs, while imposing substantially fewer restrictions on the 2D drawings. On the output side, our method auto-regressively predicts a general-purpose language describing 3D parametric models in text form. Compared to other sequence modeling methods for CAD which use domain-specific sequence representations with fixed-size slots, our text-based representation is more flexible, and can be easily extended to arbitrary geometric entities and semantic or functional properties. Experimental results on a large-scale dataset of cabinet models demonstrate the effectiveness of our method.

Fourier Neural Operators (FNO) learn solution operators of partial differential equations by parameterizing global convolutions in the complex Fourier domain. For real-valued PDE solutions, the complex FFT carries representational redundancy through conjugate symmetry. We introduce the Hartley Neural Operator (HNO), the exact real-valued mirror of FNO: it replaces the FFT with the purely real Discrete Hartley Transform and learns a single real multiplier per retained spectral mode, with no complex arithmetic. Because the real Hartley spectrum is not halved by conjugate symmetry, HNO retains twice as many frequency corners as FNO but one real weight where FNO carries a complex pair, so the two operators are iso-parametric at equal width and differ only in spectral basis. Our central thesis is that the best basis is a property of the operator. Self-adjoint elliptic operators (Poisson, biharmonic) have real, symmetric Green's functions that the real Hartley multiplier diagonalizes exactly, and HNO is favored there. Time-dependent operators carry phase, from oscillation in the wave equation to transport in advection, Burgers, and Navier-Stokes, which a real diagonal multiplier cannot represent, so FNO is favored there, and increasingly so with the operator's phase content, leaving the phaseless heat equation as the borderline case. Training both operators identically and benchmarking across PDE classes, initial-condition families, and boundary conditions, we find an elliptic-versus-time-dependent split that is monotone in operator phase content and matches the Green's-function theory we develop. Rather than a universal winner, our findings give a predictive rule: match the spectral basis to the symmetry of the solution operator.

3D human shape reconstruction under severe occlusion due to human-object or human-human interaction is a challenging problem. Parametric models i.e., SMPL(-X), which are based on the statistics across human shapes, can represent whole human body shapes but are limited to minimally-clothed human shapes. Implicit-function-based methods extract features from the parametric models to employ prior knowledge of human bodies and can capture geometric details such as clothing and hair. However, they often struggle to handle misaligned parametric models and inpaint occluded regions given a single RGB image. In this work, we propose a novel pipeline, MHCDIFF, Multi-hypotheses Conditioned Point Cloud Diffusion, composed of point cloud diffusion conditioned on probabilistic distributions for pixel-aligned detailed 3D human reconstruction under occlusion. Compared to previous implicit-function-based methods, the point cloud diffusion model can capture the global consistent features to generate the occluded regions, and the denoising process corrects the misaligned SMPL meshes. The core of MHCDIFF is extracting local features from multiple hypothesized SMPL(-X) meshes and aggregating the set of features to condition the diffusion model. In the experiments on CAPE and MultiHuman datasets, the proposed method outperforms various SOTA methods based on SMPL, implicit functions, point cloud diffusion, and their combined, under synthetic and real occlusions. Our code is publicly available at https://donghwankim0101.github.io/projects/mhcdiff/ .

Contextual bandits are a rich model for sequential decision making given side information, with important applications, e.g., in recommender systems. We propose novel algorithms for contextual bandits harnessing neural networks to approximate the unknown reward function. We resolve the open problem of proving sublinear regret bounds in this setting for general context sequences, considering both fully-connected and convolutional networks. To this end, we first analyze NTK-UCB, a kernelized bandit optimization algorithm employing the Neural Tangent Kernel (NTK), and bound its regret in terms of the NTK maximum information gain gamma_T, a complexity parameter capturing the difficulty of learning. Our bounds on gamma_T for the NTK may be of independent interest. We then introduce our neural network based algorithm NN-UCB, and show that its regret closely tracks that of NTK-UCB. Under broad non-parametric assumptions about the reward function, our approach converges to the optimal policy at a mathcal{O}(T^{-1/2d}) rate, where d is the dimension of the context.

Data fields sampled on irregularly spaced points arise in many applications in the sciences and engineering. For regular grids, Convolutional Neural Networks (CNNs) have been successfully used to gaining benefits from weight sharing and invariances. We generalize CNNs by introducing methods for data on unstructured point clouds based on Generalized Moving Least Squares (GMLS). GMLS is a non-parametric technique for estimating linear bounded functionals from scattered data, and has recently been used in the literature for solving partial differential equations. By parameterizing the GMLS estimator, we obtain learning methods for operators with unstructured stencils. In GMLS-Nets the necessary calculations are local, readily parallelizable, and the estimator is supported by a rigorous approximation theory. We show how the framework may be used for unstructured physical data sets to perform functional regression to identify associated differential operators and to regress quantities of interest. The results suggest the architectures to be an attractive foundation for data-driven model development in scientific machine learning applications.

In this paper, we consider the problem of Iterative Machine Teaching (IMT), where the teacher provides examples to the learner iteratively such that the learner can achieve fast convergence to a target model. However, existing IMT algorithms are solely based on parameterized families of target models. They mainly focus on convergence in the parameter space, resulting in difficulty when the target models are defined to be functions without dependency on parameters. To address such a limitation, we study a more general task -- Nonparametric Iterative Machine Teaching (NIMT), which aims to teach nonparametric target models to learners in an iterative fashion. Unlike parametric IMT that merely operates in the parameter space, we cast NIMT as a functional optimization problem in the function space. To solve it, we propose both random and greedy functional teaching algorithms. We obtain the iterative teaching dimension (ITD) of the random teaching algorithm under proper assumptions, which serves as a uniform upper bound of ITD in NIMT. Further, the greedy teaching algorithm has a significantly lower ITD, which reaches a tighter upper bound of ITD in NIMT. Finally, we verify the correctness of our theoretical findings with extensive experiments in nonparametric scenarios.

Normalizing flows are powerful non-parametric statistical models that function as a hybrid between density estimators and generative models. Current learning algorithms for normalizing flows assume that data points are sampled independently, an assumption that is frequently violated in practice, which may lead to erroneous density estimation and data generation. We propose a likelihood objective of normalizing flows incorporating dependencies between the data points, for which we derive a flexible and efficient learning algorithm suitable for different dependency structures. We show that respecting dependencies between observations can improve empirical results on both synthetic and real-world data, and leads to higher statistical power in a downstream application to genome-wide association studies.

Unsupervised learning with functional data is an emerging paradigm of machine learning research with applications to computer vision, climate modeling and physical systems. A natural way of modeling functional data is by learning operators between infinite dimensional spaces, leading to discretization invariant representations that scale independently of the sample grid resolution. Here we present Variational Autoencoding Neural Operators (VANO), a general strategy for making a large class of operator learning architectures act as variational autoencoders. For this purpose, we provide a novel rigorous mathematical formulation of the variational objective in function spaces for training. VANO first maps an input function to a distribution over a latent space using a parametric encoder and then decodes a sample from the latent distribution to reconstruct the input, as in classic variational autoencoders. We test VANO with different model set-ups and architecture choices for a variety of benchmarks. We start from a simple Gaussian random field where we can analytically track what the model learns and progressively transition to more challenging benchmarks including modeling phase separation in Cahn-Hilliard systems and real world satellite data for measuring Earth surface deformation.

We consider the question of learning Q-function in a sample efficient manner for reinforcement learning with continuous state and action spaces under a generative model. If Q-function is Lipschitz continuous, then the minimal sample complexity for estimating ε-optimal Q-function is known to scale as Ω(1{ε^{d_1+d_2 +2}}) per classical non-parametric learning theory, where d_1 and d_2 denote the dimensions of the state and action spaces respectively. The Q-function, when viewed as a kernel, induces a Hilbert-Schmidt operator and hence possesses square-summable spectrum. This motivates us to consider a parametric class of Q-functions parameterized by its "rank" r, which contains all Lipschitz Q-functions as r to infty. As our key contribution, we develop a simple, iterative learning algorithm that finds ε-optimal Q-function with sample complexity of O(1{ε^{max(d_1, d_2)+2}}) when the optimal Q-function has low rank r and the discounting factor γ is below a certain threshold. Thus, this provides an exponential improvement in sample complexity. To enable our result, we develop a novel Matrix Estimation algorithm that faithfully estimates an unknown low-rank matrix in the ell_infty sense even in the presence of arbitrary bounded noise, which might be of interest in its own right. Empirical results on several stochastic control tasks confirm the efficacy of our "low-rank" algorithms.

The Milky Way is known to contain a stellar bar, as are a significant fraction of disc galaxies across the universe. Our understanding of bar evolution, both theoretically and through analysis of simulations indicates that bars both grow in amplitude and slow down over time through interaction and angular momentum exchange with the galaxy's dark matter halo. Understanding the physical mechanisms underlying this coupling requires modelling of the structural deformations to the potential that are mutually induced between components. In this work we use Basis Function Expansion (BFE) in combination with multichannel Singular Spectral Analysis (mSSA) as a non-parametric analysis tool to illustrate the coupling between the bar and the dark halo in a single high-resolution isolated barred disc galaxy simulation. We demonstrate the power of mSSA to extract and quantify explicitly coupled dynamical modes, determining growth rates, pattern speeds and phase lags for different stages of evolution of the stellar bar and the dark matter response. BFE & mSSA together grant us the ability to explore the importance and physical mechanisms of bar-halo coupling, and other dynamically coupled structures across a wide range of dynamical environments.

Large language models (large LMs) are increasingly trained on massive codebases and used to generate code. However, LMs lack awareness of security and are found to frequently produce unsafe code. This work studies the security of LMs along two important axes: (i) security hardening, which aims to enhance LMs' reliability in generating secure code, and (ii) adversarial testing, which seeks to evaluate LMs' security at an adversarial standpoint. We address both of these by formulating a new security task called controlled code generation. The task is parametric and takes as input a binary property to guide the LM to generate secure or unsafe code, while preserving the LM's capability of generating functionally correct code. We propose a novel learning-based approach called SVEN to solve this task. SVEN leverages property-specific continuous vectors to guide program generation towards the given property, without modifying the LM's weights. Our training procedure optimizes these continuous vectors by enforcing specialized loss terms on different regions of code, using a high-quality dataset carefully curated by us. Our extensive evaluation shows that SVEN is highly effective in achieving strong security control. For instance, a state-of-the-art CodeGen LM with 2.7B parameters generates secure code for 59.1% of the time. When we employ SVEN to perform security hardening (or adversarial testing) on this LM, the ratio is significantly boosted to 92.3% (or degraded to 36.8%). Importantly, SVEN closely matches the original LMs in functional correctness.

Most deep reinforcement learning (RL) algorithms distill experience into parametric behavior policies or value functions via gradient updates. While effective, this approach has several disadvantages: (1) it is computationally expensive, (2) it can take many updates to integrate experiences into the parametric model, (3) experiences that are not fully integrated do not appropriately influence the agent's behavior, and (4) behavior is limited by the capacity of the model. In this paper we explore an alternative paradigm in which we train a network to map a dataset of past experiences to optimal behavior. Specifically, we augment an RL agent with a retrieval process (parameterized as a neural network) that has direct access to a dataset of experiences. This dataset can come from the agent's past experiences, expert demonstrations, or any other relevant source. The retrieval process is trained to retrieve information from the dataset that may be useful in the current context, to help the agent achieve its goal faster and more efficiently. he proposed method facilitates learning agents that at test-time can condition their behavior on the entire dataset and not only the current state, or current trajectory. We integrate our method into two different RL agents: an offline DQN agent and an online R2D2 agent. In offline multi-task problems, we show that the retrieval-augmented DQN agent avoids task interference and learns faster than the baseline DQN agent. On Atari, we show that retrieval-augmented R2D2 learns significantly faster than the baseline R2D2 agent and achieves higher scores. We run extensive ablations to measure the contributions of the components of our proposed method.

Direct alignment algorithms such as Direct Preference Optimization (DPO) fine-tune models based on preference data, using only supervised learning instead of two-stage reinforcement learning with human feedback (RLHF). We show that DPO encodes a statistical estimation problem over reward functions induced by a parametric policy class. When the true reward function that generates preferences cannot be realized via the policy class, DPO becomes misspecified, resulting in failure modes such as preference order reversal, worsening of policy reward, and high sensitivity to the input preference data distribution. On the other hand, we study the local behavior of two-stage RLHF for a parametric class and relate it to a natural gradient step in policy space. Our fine-grained geometric characterization allows us to propose AuxDPO, which introduces additional auxiliary variables in the DPO loss function to help move towards the RLHF solution in a principled manner and mitigate the misspecification in DPO. We empirically demonstrate the superior performance of AuxDPO on didactic bandit settings as well as LLM alignment tasks.

From the Bayesian perspective, the category of conditional probabilities (a variant of the Kleisli category of the Giry monad, whose objects are measurable spaces and arrows are Markov kernels) gives a nice framework for conceptualization and analysis of many aspects of machine learning. Using categorical methods, we construct models for parametric and nonparametric Bayesian reasoning on function spaces, thus providing a basis for the supervised learning problem. In particular, stochastic processes are arrows to these function spaces which serve as prior probabilities. The resulting inference maps can often be analytically constructed in this symmetric monoidal weakly closed category. We also show how to view general stochastic processes using functor categories and demonstrate the Kalman filter as an archetype for the hidden Markov model.

Normalizing flows, a popular class of deep generative models, often fail to represent extreme phenomena observed in real-world processes. In particular, existing normalizing flow architectures struggle to model multivariate extremes, characterized by heavy-tailed marginal distributions and asymmetric tail dependence among variables. In light of this shortcoming, we propose COMET (COpula Multivariate ExTreme) Flows, which decompose the process of modeling a joint distribution into two parts: (i) modeling its marginal distributions, and (ii) modeling its copula distribution. COMET Flows capture heavy-tailed marginal distributions by combining a parametric tail belief at extreme quantiles of the marginals with an empirical kernel density function at mid-quantiles. In addition, COMET Flows capture asymmetric tail dependence among multivariate extremes by viewing such dependence as inducing a low-dimensional manifold structure in feature space. Experimental results on both synthetic and real-world datasets demonstrate the effectiveness of COMET Flows in capturing both heavy-tailed marginals and asymmetric tail dependence compared to other state-of-the-art baseline architectures. All code is available on GitHub at https://github.com/andrewmcdonald27/COMETFlows.

Existing datasets for 3D hand-object interaction are limited either in the data cardinality, data variations in interaction scenarios, or the quality of annotations. In this work, we present a comprehensive new training dataset for hand-object interaction called HOGraspNet. It is the only real dataset that captures full grasp taxonomies, providing grasp annotation and wide intraclass variations. Using grasp taxonomies as atomic actions, their space and time combinatorial can represent complex hand activities around objects. We select 22 rigid objects from the YCB dataset and 8 other compound objects using shape and size taxonomies, ensuring coverage of all hand grasp configurations. The dataset includes diverse hand shapes from 99 participants aged 10 to 74, continuous video frames, and a 1.5M RGB-Depth of sparse frames with annotations. It offers labels for 3D hand and object meshes, 3D keypoints, contact maps, and grasp labels. Accurate hand and object 3D meshes are obtained by fitting the hand parametric model (MANO) and the hand implicit function (HALO) to multi-view RGBD frames, with the MoCap system only for objects. Note that HALO fitting does not require any parameter tuning, enabling scalability to the dataset's size with comparable accuracy to MANO. We evaluate HOGraspNet on relevant tasks: grasp classification and 3D hand pose estimation. The result shows performance variations based on grasp type and object class, indicating the potential importance of the interaction space captured by our dataset. The provided data aims at learning universal shape priors or foundation models for 3D hand-object interaction. Our dataset and code are available at https://hograspnet2024.github.io/.

Retrieval-augmented generation (RAG) improves language model (LM) performance by providing relevant context at test time for knowledge-intensive situations. However, the relationship between parametric knowledge acquired during pretraining and non-parametric knowledge accessed via retrieval remains poorly understood, especially under fixed data budgets. In this work, we systematically study the trade-off between pretraining corpus size and retrieval store size across a wide range of model and data scales. We train OLMo-2-based LMs ranging from 30M to 3B parameters on up to 100B tokens of DCLM data, while varying both pretraining data scale (1-150x the number of parameters) and retrieval store size (1-20x), and evaluate performance across a diverse suite of benchmarks spanning reasoning, scientific QA, and open-domain QA. We find that retrieval consistently improves performance over parametric-only baselines across model scales and introduce a three-dimensional scaling framework that models performance as a function of model size, pretraining tokens, and retrieval corpus size. This scaling manifold enables us to estimate optimal allocations of a fixed data budget between pretraining and retrieval, revealing that the marginal utility of retrieval depends strongly on model scale, task type, and the degree of pretraining saturation. Our results provide a quantitative foundation for understanding when and how retrieval should complement pretraining, offering practical guidance for allocating data resources in the design of scalable language modeling systems.

Computer-Aided Design (CAD) generative modeling is driving significant innovations across industrial applications. Recent works have shown remarkable progress in creating solid models from various inputs such as point clouds, meshes, and text descriptions. However, these methods fundamentally diverge from traditional industrial workflows that begin with 2D engineering drawings. The automatic generation of parametric CAD models from these 2D vector drawings remains underexplored despite being a critical step in engineering design. To address this gap, our key insight is to reframe CAD generation as a sequence-to-sequence learning problem where vector drawing primitives directly inform the generation of parametric CAD operations, preserving geometric precision and design intent throughout the transformation process. We propose Drawing2CAD, a framework with three key technical components: a network-friendly vector primitive representation that preserves precise geometric information, a dual-decoder transformer architecture that decouples command type and parameter generation while maintaining precise correspondence, and a soft target distribution loss function accommodating inherent flexibility in CAD parameters. To train and evaluate Drawing2CAD, we create CAD-VGDrawing, a dataset of paired engineering drawings and parametric CAD models, and conduct thorough experiments to demonstrate the effectiveness of our method. Code and dataset are available at https://github.com/lllssc/Drawing2CAD.

We introduce HART, a unified framework for sparse-view human reconstruction. Given a small set of uncalibrated RGB images of a person as input, it outputs a watertight clothed mesh, the aligned SMPL-X body mesh, and a Gaussian-splat representation for photorealistic novel-view rendering. Prior methods for clothed human reconstruction either optimize parametric templates, which overlook loose garments and human-object interactions, or train implicit functions under simplified camera assumptions, limiting applicability in real scenes. In contrast, HART predicts per-pixel 3D point maps, normals, and body correspondences, and employs an occlusion-aware Poisson reconstruction to recover complete geometry, even in self-occluded regions. These predictions also align with a parametric SMPL-X body model, ensuring that reconstructed geometry remains consistent with human structure while capturing loose clothing and interactions. These human-aligned meshes initialize Gaussian splats to further enable sparse-view rendering. While trained on only 2.3K synthetic scans, HART achieves state-of-the-art results: Chamfer Distance improves by 18-23 percent for clothed-mesh reconstruction, PA-V2V drops by 6-27 percent for SMPL-X estimation, LPIPS decreases by 15-27 percent for novel-view synthesis on a wide range of datasets. These results suggest that feed-forward transformers can serve as a scalable model for robust human reconstruction in real-world settings. Code and models will be released.

Stochastic gradient Markov Chain Monte Carlo (SGMCMC) is considered the gold standard for Bayesian inference in large-scale models, such as Bayesian neural networks. Since practitioners face speed versus accuracy tradeoffs in these models, variational inference (VI) is often the preferable option. Unfortunately, VI makes strong assumptions on both the factorization and functional form of the posterior. In this work, we propose a new non-parametric variational approximation that makes no assumptions about the approximate posterior's functional form and allows practitioners to specify the exact dependencies the algorithm should respect or break. The approach relies on a new Langevin-type algorithm that operates on a modified energy function, where parts of the latent variables are averaged over samples from earlier iterations of the Markov chain. This way, statistical dependencies can be broken in a controlled way, allowing the chain to mix faster. This scheme can be further modified in a "dropout" manner, leading to even more scalability. We test our scheme for ResNet-20 on CIFAR-10, SVHN, and FMNIST. In all cases, we find improvements in convergence speed and/or final accuracy compared to SG-MCMC and VI.

Top-K sparse softmax gating mixture of experts has been widely used for scaling up massive deep-learning architectures without increasing the computational cost. Despite its popularity in real-world applications, the theoretical understanding of that gating function has remained an open problem. The main challenge comes from the structure of the top-K sparse softmax gating function, which partitions the input space into multiple regions with distinct behaviors. By focusing on a Gaussian mixture of experts, we establish theoretical results on the effects of the top-K sparse softmax gating function on both density and parameter estimations. Our results hinge upon defining novel loss functions among parameters to capture different behaviors of the input regions. When the true number of experts k_{ast} is known, we demonstrate that the convergence rates of density and parameter estimations are both parametric on the sample size. However, when k_{ast} becomes unknown and the true model is over-specified by a Gaussian mixture of k experts where k > k_{ast}, our findings suggest that the number of experts selected from the top-K sparse softmax gating function must exceed the total cardinality of a certain number of Voronoi cells associated with the true parameters to guarantee the convergence of the density estimation. Moreover, while the density estimation rate remains parametric under this setting, the parameter estimation rates become substantially slow due to an intrinsic interaction between the softmax gating and expert functions.

Designing neural networks typically relies on manual trial and error or a neural architecture search (NAS) followed by weight training. The former is time-consuming and labor-intensive, while the latter often discretizes architecture search and weight optimization. In this paper, we propose a fundamentally different approach that simultaneously optimizes both the architecture and the weights of a neural network. Our framework first trains a universal multi-scale autoencoder that embeds both architectural and parametric information into a continuous latent space, where functionally similar neural networks are mapped closer together. Given a dataset, we then randomly initialize a point in the embedding space and update it via gradient descent to obtain the optimal neural network, jointly optimizing its structure and weights. The optimization process incorporates sparsity and compactness penalties to promote efficient models. Experiments on synthetic regression tasks demonstrate that our method effectively discovers sparse and compact neural networks with strong performance.

The output of Large Language Models (LLMs) are a function of the internal model's parameters and the input provided into the context window. The hypothesis presented here is that under a greedy sampling strategy the variance in the LLM's output is a function of the conceptual certainty embedded in the model's parametric knowledge, as well as the lexical variance in the input. Finetuning the model results in reducing the sensitivity of the model output to the lexical input variations. This is then applied to a classification problem and a probabilistic method is proposed for estimating the certainties of the predicted classes.

Fish fin rays constitute a sophisticated control system for ray-finned fish, facilitating versatile locomotion within complex fluid environments. Despite extensive research on the kinematics and hydrodynamics of fish locomotion, the intricate control strategies in fin-ray actuation remain largely unexplored. While deep reinforcement learning (DRL) has demonstrated potential in managing complex nonlinear dynamics; its trial-and-error nature limits its application to problems involving computationally demanding environmental interactions. This study introduces a cutting-edge off-policy DRL algorithm, interacting with a fluid-structure interaction (FSI) environment to acquire intricate fin-ray control strategies tailored for various propulsive performance objectives. To enhance training efficiency and enable scalable parallelism, an innovative asynchronous parallel training (APT) strategy is proposed, which fully decouples FSI environment interactions and policy/value network optimization. The results demonstrated the success of the proposed method in discovering optimal complex policies for fin-ray actuation control, resulting in a superior propulsive performance compared to the optimal sinusoidal actuation function identified through a parametric grid search. The merit and effectiveness of the APT approach are also showcased through comprehensive comparison with conventional DRL training strategies in numerical experiments of controlling nonlinear dynamics.

As Multimodal Large Language Models (MLLMs) continue to evolve, their cognitive and reasoning capabilities have seen remarkable progress. However, challenges in visual fine-grained perception and commonsense causal inference persist. This paper introduces Argus Inspection, a multimodal benchmark with two levels of difficulty, emphasizing detailed visual recognition while incorporating real-world commonsense understanding to evaluate causal reasoning abilities. Expanding on it, we present the Eye of Panoptes framework, which integrates a binary parametric Sigmoid metric with an indicator function, enabling a more holistic evaluation of MLLMs' responses in opinion-based reasoning tasks. Experiments conducted on 26 mainstream MLLMs reveal that the highest performance in visual fine-grained reasoning reaches only 0.46, highlighting considerable potential for enhancement. Our research offers valuable perspectives for the continued refinement of MLLMs.

Diffusion model distillation has emerged as a powerful technique for creating efficient few-step and single-step generators. Among these, Distribution Matching Distillation (DMD) and its variants stand out for their impressive performance, which is widely attributed to their core mechanism of matching the student's output distribution to that of a pre-trained teacher model. In this work, we challenge this conventional understanding. Through a rigorous decomposition of the DMD training objective, we reveal that in complex tasks like text-to-image generation, where CFG is typically required for desirable few-step performance, the primary driver of few-step distillation is not distribution matching, but a previously overlooked component we identify as CFG Augmentation (CA). We demonstrate that this term acts as the core ``engine'' of distillation, while the Distribution Matching (DM) term functions as a ``regularizer'' that ensures training stability and mitigates artifacts. We further validate this decoupling by demonstrating that while the DM term is a highly effective regularizer, it is not unique; simpler non-parametric constraints or GAN-based objectives can serve the same stabilizing function, albeit with different trade-offs. This decoupling of labor motivates a more principled analysis of the properties of both terms, leading to a more systematic and in-depth understanding. This new understanding further enables us to propose principled modifications to the distillation process, such as decoupling the noise schedules for the engine and the regularizer, leading to further performance gains. Notably, our method has been adopted by the Z-Image ( https://github.com/Tongyi-MAI/Z-Image ) project to develop a top-tier 8-step image generation model, empirically validating the generalization and robustness of our findings.

As Large Language Model (LLM) agents are increasingly tasked with high-stakes autonomous decision-making, the transparency of their reasoning processes has become a critical safety concern. While Chain-of-Thought (CoT) prompting allows agents to generate human-readable reasoning traces, it remains unclear whether these traces are faithful generative drivers of the model's output or merely post-hoc rationalizations. We introduce Project Ariadne, a novel XAI framework that utilizes Structural Causal Models (SCMs) and counterfactual logic to audit the causal integrity of agentic reasoning. Unlike existing interpretability methods that rely on surface-level textual similarity, Project Ariadne performs hard interventions (do-calculus) on intermediate reasoning nodes -- systematically inverting logic, negating premises, and reversing factual claims -- to measure the Causal Sensitivity (φ) of the terminal answer. Our empirical evaluation of state-of-the-art models reveals a persistent Faithfulness Gap. We define and detect a widespread failure mode termed Causal Decoupling, where agents exhibit a violation density (ρ) of up to 0.77 in factual and scientific domains. In these instances, agents arrive at identical conclusions despite contradictory internal logic, proving that their reasoning traces function as "Reasoning Theater" while decision-making is governed by latent parametric priors. Our findings suggest that current agentic architectures are inherently prone to unfaithful explanation, and we propose the Ariadne Score as a new benchmark for aligning stated logic with model action.

Linear bandits have long been a central topic in online learning, with applications ranging from recommendation systems to adaptive clinical trials. Their general learnability has been established when the objective is to minimise the inner product between a cost parameter and the decision variable. While this is highly general, this reliance on an inner product structure belies the name of linear bandits, and fails to account for problems such as Optimal Transport. Using the Kantorovich formulation of Optimal Transport as an example, we show that an inner product structure is not necessary to achieve efficient learning in linear bandits. We propose a refinement of the classical OFUL algorithm that operates by embedding the action set into a Hilbertian subspace, where confidence sets can be built via least-squares estimation. Actions are then constrained to this subspace by penalising optimism. The analysis is completed by leveraging convergence results from penalised (entropic) transport to the Kantorovich problem. Up to this approximation term, the resulting algorithm achieves the same trajectorial regret upper bounds as the OFUL algorithm, which we turn into worst-case regret using functional regression techniques. Its regret interpolates between mathcal O(T) and {mathcal O}(T), depending on the regularity of the cost function, and recovers the parametric rate mathcal O(dT) in finite-dimensional settings.

We study the design of loss functions for click-through rates (CTR) to optimize (social) welfare in advertising auctions. Existing works either only focus on CTR predictions without consideration of business objectives (e.g., welfare) in auctions or assume that the distribution over the participants' expected cost-per-impression (eCPM) is known a priori, then use various additional assumptions on the parametric form of the distribution to derive loss functions for predicting CTRs. In this work, we bring back the welfare objectives of ad auctions into CTR predictions and propose a novel weighted rankloss to train the CTR model. Compared to existing literature, our approach provides a provable guarantee on welfare but without assumptions on the eCPMs' distribution while also avoiding the intractability of naively applying existing learning-to-rank methods. Further, we propose a theoretically justifiable technique for calibrating the losses using labels generated from a teacher network, only assuming that the teacher network has bounded ell_2 generalization error. Finally, we demonstrate the advantages of the proposed loss on synthetic and real-world data.

Capturing high-dimensional social interactions and feasible futures is essential for predicting trajectories. To address this complex nature, several attempts have been devoted to reducing the dimensionality of the output variables via parametric curve fitting such as the B\'ezier curve and B-spline function. However, these functions, which originate in computer graphics fields, are not suitable to account for socially acceptable human dynamics. In this paper, we present EigenTrajectory (ET), a trajectory prediction approach that uses a novel trajectory descriptor to form a compact space, known here as ET space, in place of Euclidean space, for representing pedestrian movements. We first reduce the complexity of the trajectory descriptor via a low-rank approximation. We transform the pedestrians' history paths into our ET space represented by spatio-temporal principle components, and feed them into off-the-shelf trajectory forecasting models. The inputs and outputs of the models as well as social interactions are all gathered and aggregated in the corresponding ET space. Lastly, we propose a trajectory anchor-based refinement method to cover all possible futures in the proposed ET space. Extensive experiments demonstrate that our EigenTrajectory predictor can significantly improve both the prediction accuracy and reliability of existing trajectory forecasting models on public benchmarks, indicating that the proposed descriptor is suited to represent pedestrian behaviors. Code is publicly available at https://github.com/inhwanbae/EigenTrajectory .

Research on scaling large language models (LLMs) has primarily focused on model parameters and training data size, overlooking the role of vocabulary size. % Intuitively, larger vocabularies enable more efficient tokenization by representing sentences with fewer tokens, but they also increase the risk of under-fitting representations for rare tokens. We investigate how vocabulary size impacts LLM scaling laws by training models ranging from 33M to 3B parameters on up to 500B characters with various vocabulary configurations. We propose three complementary approaches for predicting the compute-optimal vocabulary size: IsoFLOPs analysis, derivative estimation, and parametric fit of the loss function. Our approaches converge on the same result that the optimal vocabulary size depends on the available compute budget and that larger models deserve larger vocabularies. However, most LLMs use too small vocabulary sizes. For example, we predict that the optimal vocabulary size of Llama2-70B should have been at least 216K, 7 times larger than its vocabulary of 32K. We validate our predictions empirically by training models with 3B parameters across different FLOPs budgets. Adopting our predicted optimal vocabulary size consistently improves downstream performance over commonly used vocabulary sizes. By increasing the vocabulary size from the conventional 32K to 43K, we improve performance on ARC-Challenge from 29.1 to 32.0 with the same 2.3e21 FLOPs. Our work emphasizes the necessity of jointly considering model parameters and vocabulary size for efficient scaling.

We are born with the ability to learn concepts by comparing diverse observations. This helps us to understand the new world in a compositional manner and facilitates extrapolation, as objects naturally consist of multiple concepts. In this work, we argue that the cognitive mechanism of comparison, fundamental to human learning, is also vital for machines to recover true concepts underlying the data. This offers correctness guarantees for the field of concept learning, which, despite its impressive empirical successes, still lacks general theoretical support. Specifically, we aim to develop a theoretical framework for the identifiability of concepts with multiple classes of observations. We show that with sufficient diversity across classes, hidden concepts can be identified without assuming specific concept types, functional relations, or parametric generative models. Interestingly, even when conditions are not globally satisfied, we can still provide alternative guarantees for as many concepts as possible based on local comparisons, thereby extending the applicability of our theory to more flexible scenarios. Moreover, the hidden structure between classes and concepts can also be identified nonparametrically. We validate our theoretical results in both synthetic and real-world settings.

Self-supervised learning has greatly facilitated medical image analysis by suppressing the training data requirement for real-world applications. Current paradigms predominantly rely on self-supervision within uni-modal image data, thereby neglecting the inter-modal correlations essential for effective learning of cross-modal image representations. This limitation is particularly significant for naturally grouped multi-modal data, e.g., multi-parametric MRI scans for a patient undergoing various functional imaging protocols in the same study. To bridge this gap, we conduct a novel multi-modal image pre-training with three proxy tasks to facilitate the learning of cross-modality representations and correlations using multi-modal brain MRI scans (over 2.4 million images in 16,022 scans of 3,755 patients), i.e., cross-modal image reconstruction, modality-aware contrastive learning, and modality template distillation. To demonstrate the generalizability of our pre-trained model, we conduct extensive experiments on various benchmarks with ten downstream tasks. The superior performance of our method is reported in comparison to state-of-the-art pre-training methods, with Dice Score improvement of 0.28\%-14.47\% across six segmentation benchmarks and a consistent accuracy boost of 0.65\%-18.07\% in four individual image classification tasks.

Estimating the symbolic or analytical form of probability density functions (PDFs) from observed samples is a fundamental challenge in statistical and computational modelling. This process is critical for deriving interpretable and generalizable relationships characterizing the underlying phenomenon. Traditionally, this estimation depends strongly on domain expertise and prior field-specific knowledge, with experts selecting appropriate functional forms or parametric families based on empirical evidence and theoretical understanding. The coefficients of these forms are then typically determined through parameter estimation. In this paper, we develop a framework for estimating symbolic expressions of unnormalized distributions from observed samples using domain-specific prior knowledge, such as the range of interactions and a predefined set of primitive functions. We integrate deep generative models with symbolic regression (SR), incorporating inductive biases, such as factorizing large distributions, to keep the problem tractable. The deep generative models we examine include likelihood-based models, viz., flow models, and score-based models. Experiments show the effectiveness of the proposed framework for estimating density functions for multivariate toy distributions as well as lattices from computational physics, namely, XY model and ϕ^4 theory. When applied to the renormalization problem in ϕ^4 theory, the proposed framework estimates compact symbolic approximations of the hamiltonian function at different scales directly from samples, yielding expressions that may be challenging to derive using traditional perturbative or analytic approaches in nonperturbative settings.

Parameter-efficient transfer learning (PETL) aims to reduce the scales of pretrained models for multiple downstream tasks. However, as the models keep scaling up, the memory footprint of existing PETL methods is not significantly reduced compared to the reduction of learnable parameters. This limitation hinders the practical deployment of PETL methods on memory-constrained devices. To this end, we proposed a new PETL framework, called Structure to Activation (S2A), to reduce the memory footprint of activation during fine-tuning. Specifically, our framework consists of: 1) Activation modules design(i.e., bias, prompt and side modules) in the parametric model structure, which results in a significant reduction of adjustable parameters and activation memory; 2) 4-bit quantization of activations based on their derivatives for non-parametric structures (e.g., nonlinear functions), which maintains accuracy while significantly reducing memory usage. Our S2A method consequently offers a lightweight solution in terms of both parameters and memory footprint. We evaluated S2A with different backbones and performed extensive experiments on various datasets to evaluate the effectiveness. The results show that our methods not only outperform existing PETL techniques, achieving a fourfold reduction in GPU memory footprint on average, but also shows competitive performance in accuracy with fewer tunable parameters. These demonstrate that our method is highly suitable for practical transfer learning on hardware-constrained devices.

We propose a direct estimation method for R\'{e}nyi and f-divergence measures based on a new graph theoretical interpretation. Suppose that we are given two sample sets X and Y, respectively with N and M samples, where eta:=M/N is a constant value. Considering the k-nearest neighbor (k-NN) graph of Y in the joint data set (X,Y), we show that the average powered ratio of the number of X points to the number of Y points among all k-NN points is proportional to R\'{e}nyi divergence of X and Y densities. A similar method can also be used to estimate f-divergence measures. We derive bias and variance rates, and show that for the class of gamma-H\"{o}lder smooth functions, the estimator achieves the MSE rate of O(N^{-2gamma/(gamma+d)}). Furthermore, by using a weighted ensemble estimation technique, for density functions with continuous and bounded derivatives of up to the order d, and some extra conditions at the support set boundary, we derive an ensemble estimator that achieves the parametric MSE rate of O(1/N). Our estimators are more computationally tractable than other competing estimators, which makes them appealing in many practical applications.

Retrieval-augmented generation (RAG) incorporates external knowledge into large language models (LLMs), improving their adaptability to downstream tasks and enabling information updates. Surprisingly, recent empirical evidence demonstrates that injecting noise into retrieved relevant documents paradoxically facilitates exploitation of external knowledge and improves generation quality. Although counterintuitive and challenging to apply in practice, this phenomenon enables granular control and rigorous analysis of how LLMs integrate external knowledge. Therefore, in this paper, we intervene on noise injection and establish a layer-specific functional demarcation within the LLM: shallow layers specialize in local context modeling, intermediate layers focus on integrating long-range external factual knowledge, and deeper layers primarily rely on parametric internal knowledge. Building on this insight, we propose Layer Fused Decoding (LFD), a simple decoding strategy that directly combines representations from an intermediate layer with final-layer decoding outputs to fully exploit the external factual knowledge. To identify the optimal intermediate layer, we introduce an internal knowledge score (IKS) criterion that selects the layer with the lowest IKS value in the latter half of layers. Experimental results across multiple benchmarks demonstrate that LFD helps RAG systems more effectively surface retrieved context knowledge with minimal cost.

Straight line equation y=mx with slope m, when singularly perturbed as ay^3+y=mx with a positive parameter a, results in S-shaped curves or S-curves on a real plane. As arightarrow 0, we get back y=mx which is a cumulative distribution function of a continuous uniform distribution that describes the occurrence of every event in an interval to be equally probable. As arightarrowinfty, the derivative of y has finite support only at y=0 resembling a degenerate distribution. Based on these arguments, in this work, we propose that these S-curves can represent maximum entropy uniform distribution to a zero entropy single value. We also argue that these S-curves are superposable as they are only parametrically nonlinear but fundamentally linear. So far, the superposed forms have been used to capture the patterns of natural systems such as nonlinear dynamics of biological growth and kinetics of enzyme reactions. Here, we attempt to use the S-curve and its superposed form as statistical models. We fit the models on a classical dataset containing flower measurements of iris plants and analyze their usefulness in pattern recognition. Based on these models, we claim that any non-uniform pattern can be represented as a singular perturbation to uniform distribution. However, our parametric estimation procedure have some limitations such as sensitivity to initial conditions depending on the data at hand.

We consider a family of convex quadratic programs in which the coefficients of the linear objective term and the righthand side of the constraints are affine functions of a parameter. It is well known that the solution of such a parametrized quadratic program is a piecewise affine function of the parameter. The number of (polyhedral) regions in the solution map can grow exponentially in problem size, but when the number of regions is moderate, a so-called explicit solver is practical. Such a solver computes the coefficients of the affine functions and the linear inequalities defining the polyhedral regions offline; to solve a problem instance online it simply evaluates this explicit solution map. Potential advantages of an explicit solver over a more general purpose iterative solver can include transparency, interpretability, reliability, and speed. In this paper we describe how code generation can be used to automatically generate an explicit solver from a high level description of a parametrized quadratic program. Our method has been implemented in the open-source software CVXPYgen, which is part of CVXPY, a domain specific language for general convex optimization.

In this work we take a Category Theoretic perspective on the relationship between probabilistic modeling and function approximation. We begin by defining two extensions of function composition to stochastic process subordination: one based on the co-Kleisli category under the comonad (Omega x -) and one based on the parameterization of a category with a Lawvere theory. We show how these extensions relate to the category Stoch and other Markov Categories. Next, we apply the Para construction to extend stochastic processes to parameterized statistical models and we define a way to compose the likelihood functions of these models. We conclude with a demonstration of how the Maximum Likelihood Estimation procedure defines an identity-on-objects functor from the category of statistical models to the category of Learners. Code to accompany this paper can be found at https://github.com/dshieble/Categorical_Stochastic_Processes_and_Likelihood

In an unbounded plane, straight lines are used extensively for mathematical analysis. They are tools of convenience. However, those with high slope values become unbounded at a faster rate than the independent variable. So, straight lines, in this work, are made to be bounded by introducing a parametric nonlinear term that is positive. The straight lines are transformed into bounded nonlinear curves that become unbounded at a much slower rate than the independent variable. This transforming equation can be expressed as a continued fraction of straight lines. The continued fraction is real-valued and converges to the solutions of the transforming equation. Following Euler's method, the continued fraction has been reduced into an infinite series. The usefulness of the bounding nature of continued fraction is demonstrated by solving the problem of image classification. Parameters estimated on the Fashion-MNIST dataset of greyscale images using continued fraction of regression lines have less variance, converge quickly and are more accurate than the linear counterpart. Moreover, this multi-dimensional parametric estimation problem can be expressed on xy- plane using the parameters of the continued fraction and patterns emerge on planar plots.

We present Manifold Diffusion Fields (MDF), an approach to learn generative models of continuous functions defined over Riemannian manifolds. Leveraging insights from spectral geometry analysis, we define an intrinsic coordinate system on the manifold via the eigen-functions of the Laplace-Beltrami Operator. MDF represents functions using an explicit parametrization formed by a set of multiple input-output pairs. Our approach allows to sample continuous functions on manifolds and is invariant with respect to rigid and isometric transformations of the manifold. Empirical results on several datasets and manifolds show that MDF can capture distributions of such functions with better diversity and fidelity than previous approaches.

This paper studies the black-box optimization task which aims to find the maxima of a black-box function using a static set of its observed input-output pairs. This is often achieved via learning and optimizing a surrogate function with that offline data. Alternatively, it can also be framed as an inverse modeling task that maps a desired performance to potential input candidates that achieve it. Both approaches are constrained by the limited amount of offline data. To mitigate this limitation, we introduce a new perspective that casts offline optimization as a distributional translation task. This is formulated as learning a probabilistic bridge transforming an implicit distribution of low-value inputs (i.e., offline data) into another distribution of high-value inputs (i.e., solution candidates). Such probabilistic bridge can be learned using low- and high-value inputs sampled from synthetic functions that resemble the target function. These synthetic functions are constructed as the mean posterior of multiple Gaussian processes fitted with different parameterizations on the offline data, alleviating the data bottleneck. The proposed approach is evaluated on an extensive benchmark comprising most recent methods, demonstrating significant improvement and establishing a new state-of-the-art performance. Our code is publicly available at https://github.com/cuong-dm/ROOT.

Our world is full of asymmetries. Gravity and wind can make reaching a place easier than coming back. Social artifacts such as genealogy charts and citation graphs are inherently directed. In reinforcement learning and control, optimal goal-reaching strategies are rarely reversible (symmetrical). Distance functions supported on these asymmetrical structures are called quasimetrics. Despite their common appearance, little research has been done on the learning of quasimetrics. Our theoretical analysis reveals that a common class of learning algorithms, including unconstrained multilayer perceptrons (MLPs), provably fails to learn a quasimetric consistent with training data. In contrast, our proposed Poisson Quasimetric Embedding (PQE) is the first quasimetric learning formulation that both is learnable with gradient-based optimization and enjoys strong performance guarantees. Experiments on random graphs, social graphs, and offline Q-learning demonstrate its effectiveness over many common baselines.

Parametric computer-aided design (CAD) is a standard paradigm used to design manufactured objects, where a 3D shape is represented as a program supported by the CAD software. Despite the pervasiveness of parametric CAD and a growing interest from the research community, currently there does not exist a dataset of realistic CAD models in a concise programmatic form. In this paper we present the Fusion 360 Gallery, consisting of a simple language with just the sketch and extrude modeling operations, and a dataset of 8,625 human design sequences expressed in this language. We also present an interactive environment called the Fusion 360 Gym, which exposes the sequential construction of a CAD program as a Markov decision process, making it amendable to machine learning approaches. As a use case for our dataset and environment, we define the CAD reconstruction task of recovering a CAD program from a target geometry. We report results of applying state-of-the-art methods of program synthesis with neurally guided search on this task.

The paper shows that the application of the fixed-effect multiple linear regression model to an overparameterized dataset is equivalent to fitting the data with a hyper-curve parameterized by a single scalar parameter. This equivalence allows for a predictor-focused approach, where each predictor is described by a function of the chosen parameter. It is proven that a linear model will produce exact predictions even in the presence of nonlinear dependencies that violate the model assumptions. Parameterization in terms of the dependent variable and the monomial basis in the predictor function space are applied here to both synthetic and experimental data. The hyper-curve approach is especially suited for the regularization of problems with noise in predictor variables and can be used to remove noisy and "improper" predictors from the model.

Parametric models of the human head are essential tools traditionally used in computer vision and graphics for animation, rendering, and reconstruction. More recently, they serve as crucial conditioning signals within generative large vision models, allowing for tight spatial control of generated imagery. However, existing publicly available models are typically limited in anatomical scope, modeling only outer geometry while ignoring intra-oral and ocular structures, and frequently suffer from reduced geometric quality stemming from low-fidelity input datasets. In this report we introduce a new parametric model dubbed Generative aNthropometric Model (GNM), named as a homophone of the human genome. GNM encompasses the head, face, neck, eyeballs, teeth, and tongue, and it is built on an extensive database of high-resolution 3D scans combined with high-quality anatomy specific artist-made samples. This report details the data provenance, the model architecture including the specialized sub-models for the ocular and intra-oral structures, and shows its SotA performance on fitting target 3D face scans. To foster community innovation, the complete GNM framework is made publicly available.

We made a comparative analysis of numerical methods for multidimensional optimization. The main parameter is a number of computations of the test function to reach necessary accuracy, as it is computationally "slow". For complex functions, analytic differentiation by many parameters can cause problems associated with a significant complication of the program and thus slowing its operation. For comparison, we used the methods: "brute force" (or minimization on a regular grid), Monte Carlo, steepest descent, conjugate gradients, Brent's method (golden section search), parabolic interpolation etc. The Monte-Carlo method was applied to the eclipsing binary system AM Leo.

Asymmetrical distance structures (quasimetrics) are ubiquitous in our lives and are gaining more attention in machine learning applications. Imposing such quasimetric structures in model representations has been shown to improve many tasks, including reinforcement learning (RL) and causal relation learning. In this work, we present four desirable properties in such quasimetric models, and show how prior works fail at them. We propose Interval Quasimetric Embedding (IQE), which is designed to satisfy all four criteria. On three quasimetric learning experiments, IQEs show strong approximation and generalization abilities, leading to better performance and improved efficiency over prior methods. Project Page: https://www.tongzhouwang.info/interval_quasimetric_embedding Quasimetric Learning Code Package: https://www.github.com/quasimetric-learning/torch-quasimetric

Normalizing flows are a promising tool for modeling probability distributions in physical systems. While state-of-the-art flows accurately approximate distributions and energies, applications in physics additionally require smooth energies to compute forces and higher-order derivatives. Furthermore, such densities are often defined on non-trivial topologies. A recent example are Boltzmann Generators for generating 3D-structures of peptides and small proteins. These generative models leverage the space of internal coordinates (dihedrals, angles, and bonds), which is a product of hypertori and compact intervals. In this work, we introduce a class of smooth mixture transformations working on both compact intervals and hypertori. Mixture transformations employ root-finding methods to invert them in practice, which has so far prevented bi-directional flow training. To this end, we show that parameter gradients and forces of such inverses can be computed from forward evaluations via the inverse function theorem. We demonstrate two advantages of such smooth flows: they allow training by force matching to simulation data and can be used as potentials in molecular dynamics simulations.

Parametric computer-aided design (CAD) tools are the predominant way that engineers specify physical structures, from bicycle pedals to airplanes to printed circuit boards. The key characteristic of parametric CAD is that design intent is encoded not only via geometric primitives, but also by parameterized constraints between the elements. This relational specification can be viewed as the construction of a constraint program, allowing edits to coherently propagate to other parts of the design. Machine learning offers the intriguing possibility of accelerating the design process via generative modeling of these structures, enabling new tools such as autocompletion, constraint inference, and conditional synthesis. In this work, we present such an approach to generative modeling of parametric CAD sketches, which constitute the basic computational building blocks of modern mechanical design. Our model, trained on real-world designs from the SketchGraphs dataset, autoregressively synthesizes sketches as sequences of primitives, with initial coordinates, and constraints that reference back to the sampled primitives. As samples from the model match the constraint graph representation used in standard CAD software, they may be directly imported, solved, and edited according to downstream design tasks. In addition, we condition the model on various contexts, including partial sketches (primers) and images of hand-drawn sketches. Evaluation of the proposed approach demonstrates its ability to synthesize realistic CAD sketches and its potential to aid the mechanical design workflow.

We present Semantify: a self-supervised method that utilizes the semantic power of CLIP language-vision foundation model to simplify the control of 3D morphable models. Given a parametric model, training data is created by randomly sampling the model's parameters, creating various shapes and rendering them. The similarity between the output images and a set of word descriptors is calculated in CLIP's latent space. Our key idea is first to choose a small set of semantically meaningful and disentangled descriptors that characterize the 3DMM, and then learn a non-linear mapping from scores across this set to the parametric coefficients of the given 3DMM. The non-linear mapping is defined by training a neural network without a human-in-the-loop. We present results on numerous 3DMMs: body shape models, face shape and expression models, as well as animal shapes. We demonstrate how our method defines a simple slider interface for intuitive modeling, and show how the mapping can be used to instantly fit a 3D parametric body shape to in-the-wild images.

Parametric computer-aided design (CAD) is the dominant paradigm in mechanical engineering for physical design. Distinguished by relational geometry, parametric CAD models begin as two-dimensional sketches consisting of geometric primitives (e.g., line segments, arcs) and explicit constraints between them (e.g., coincidence, perpendicularity) that form the basis for three-dimensional construction operations. Training machine learning models to reason about and synthesize parametric CAD designs has the potential to reduce design time and enable new design workflows. Additionally, parametric CAD designs can be viewed as instances of constraint programming and they offer a well-scoped test bed for exploring ideas in program synthesis and induction. To facilitate this research, we introduce SketchGraphs, a collection of 15 million sketches extracted from real-world CAD models coupled with an open-source data processing pipeline. Each sketch is represented as a geometric constraint graph where edges denote designer-imposed geometric relationships between primitives, the nodes of the graph. We demonstrate and establish benchmarks for two use cases of the dataset: generative modeling of sketches and conditional generation of likely constraints given unconstrained geometry.

Many state-of-the-art hyperparameter optimization (HPO) algorithms rely on model-based optimizers that learn surrogate models of the target function to guide the search. Gaussian processes are the de facto surrogate model due to their ability to capture uncertainty but they make strong assumptions about the observation noise, which might not be warranted in practice. In this work, we propose to leverage conformalized quantile regression which makes minimal assumptions about the observation noise and, as a result, models the target function in a more realistic and robust fashion which translates to quicker HPO convergence on empirical benchmarks. To apply our method in a multi-fidelity setting, we propose a simple, yet effective, technique that aggregates observed results across different resource levels and outperforms conventional methods across many empirical tasks.

We introduce a new method of generating Computer Aided Design (CAD) profiles via a sequence of simple geometric constructions including curve offsetting, rotations and intersections. These sequences start with geometry provided by a designer and build up the points and curves of the final profile step by step. We demonstrate that adding construction steps between the designer's input geometry and the final profile improves generation quality in a similar way to the introduction of a chain of thought in language models. Similar to the constraints in a parametric CAD model, the construction sequences reduce the degrees of freedom in the modeled shape to a small set of parameter values which can be adjusted by the designer, allowing parametric editing with the constructed geometry evaluated to floating point precision. In addition we show that applying reinforcement learning to the construction sequences gives further improvements over a wide range of metrics, including some which were not explicitly optimized.

Computers calculate transcendental functions by approximating them through the composition of a few limited-precision instructions. For example, an exponential can be calculated with a Taylor series. These approximation methods were developed over the centuries by mathematicians, who emphasized the attainability of arbitrary precision. Computers, however, operate on few limited precision types, such as the popular float32. In this study, we show that when aiming for limited precision, existing approximation methods can be outperformed by programs automatically discovered from scratch by a simple evolutionary algorithm. In particular, over real numbers, our method can approximate the exponential function reaching orders of magnitude more precision for a given number of operations when compared to previous approaches. More practically, over float32 numbers and constrained to less than 1 ULP of error, the same method attains a speedup over baselines by generating code that triggers better XLA/LLVM compilation paths. In other words, in both cases, evolution searched a vast space of possible programs, without knowledge of mathematics, to discover previously unknown optimized approximations to high precision, for the first time. We also give evidence that these results extend beyond the exponential. The ubiquity of transcendental functions suggests that our method has the potential to reduce the cost of scientific computing applications.

Diffusion models have emerged as a powerful tool rivaling GANs in generating high-quality samples with improved fidelity, flexibility, and robustness. A key component of these models is to learn the score function through score matching. Despite empirical success on various tasks, it remains unclear whether gradient-based algorithms can learn the score function with a provable accuracy. As a first step toward answering this question, this paper establishes a mathematical framework for analyzing score estimation using neural networks trained by gradient descent. Our analysis covers both the optimization and the generalization aspects of the learning procedure. In particular, we propose a parametric form to formulate the denoising score-matching problem as a regression with noisy labels. Compared to the standard supervised learning setup, the score-matching problem introduces distinct challenges, including unbounded input, vector-valued output, and an additional time variable, preventing existing techniques from being applied directly. In this paper, we show that with proper designs, the evolution of neural networks during training can be accurately modeled by a series of kernel regression tasks. Furthermore, by applying an early-stopping rule for gradient descent and leveraging recent developments in neural tangent kernels, we establish the first generalization error (sample complexity) bounds for learning the score function with neural networks, despite the presence of noise in the observations. Our analysis is grounded in a novel parametric form of the neural network and an innovative connection between score matching and regression analysis, facilitating the application of advanced statistical and optimization techniques.

The advancements in neural rendering have increased the need for techniques that enable intuitive editing of 3D objects represented as neural implicit surfaces. This paper introduces a novel neural algorithm for parameterizing neural implicit surfaces to simple parametric domains like spheres and polycubes. Our method allows users to specify the number of cubes in the parametric domain, learning a configuration that closely resembles the target 3D object's geometry. It computes bi-directional deformation between the object and the domain using a forward mapping from the object's zero level set and an inverse deformation for backward mapping. We ensure nearly bijective mapping with a cycle loss and optimize deformation smoothness. The parameterization quality, assessed by angle and area distortions, is guaranteed using a Laplacian regularizer and an optimized learned parametric domain. Our framework integrates with existing neural rendering pipelines, using multi-view images of a single object or multiple objects of similar geometries to reconstruct 3D geometry and compute texture maps automatically, eliminating the need for any prior information. We demonstrate the method's effectiveness on images of human heads and man-made objects.

A supervised learning algorithm searches over a set of functions A to B parametrised by a space P to find the best approximation to some ideal function fcolon A to B. It does this by taking examples (a,f(a)) in Atimes B, and updating the parameter according to some rule. We define a category where these update rules may be composed, and show that gradient descent---with respect to a fixed step size and an error function satisfying a certain property---defines a monoidal functor from a category of parametrised functions to this category of update rules. This provides a structural perspective on backpropagation, as well as a broad generalisation of neural networks.

We address the computational challenges of solving parametric PDEs with non parametrized geometric variations and non-reducible problems, such as those involving shocks and discontinuities of variable positions. Traditional dimensionality reduction methods like POD struggle with these scenarios due to slowly decaying Kolmogorov widths. To overcome this, we propose a novel non-linear dimensionality reduction technique to reduce the required modes for representation. The non-linear reduction is obtained through a POD after applying a transformation on the fields, which we call optimal mappings, and is a solution to an optimization problem in infinite dimension. The proposed learning framework combines morphing techniques, non-linear dimensionality reduction, and Gaussian Process Regression (GPR). The problem is reformulated on a reference geometry before applying the dimensionality reduction. Our method learns both the optimal mapping, and the solution fields, using a series of GPR models, enabling efficient and accurate modeling of complex parametric PDEs with geometrical variability. The results obtained concur with current state-of-the-art models. We mainly compare our method with the winning solution of the ML4CFD NeurIPS 2024 competition.

We study the problem of designing models for machine learning tasks defined on sets. In contrast to traditional approach of operating on fixed dimensional vectors, we consider objective functions defined on sets that are invariant to permutations. Such problems are widespread, ranging from estimation of population statistics poczos13aistats, to anomaly detection in piezometer data of embankment dams Jung15Exploration, to cosmology Ntampaka16Dynamical,Ravanbakhsh16ICML1. Our main theorem characterizes the permutation invariant functions and provides a family of functions to which any permutation invariant objective function must belong. This family of functions has a special structure which enables us to design a deep network architecture that can operate on sets and which can be deployed on a variety of scenarios including both unsupervised and supervised learning tasks. We also derive the necessary and sufficient conditions for permutation equivariance in deep models. We demonstrate the applicability of our method on population statistic estimation, point cloud classification, set expansion, and outlier detection.

Normalization layers and activation functions are fundamental components in deep networks and typically co-locate with each other. Here we propose to design them using an automated approach. Instead of designing them separately, we unify them into a single tensor-to-tensor computation graph, and evolve its structure starting from basic mathematical functions. Examples of such mathematical functions are addition, multiplication and statistical moments. The use of low-level mathematical functions, in contrast to the use of high-level modules in mainstream NAS, leads to a highly sparse and large search space which can be challenging for search methods. To address the challenge, we develop efficient rejection protocols to quickly filter out candidate layers that do not work well. We also use multi-objective evolution to optimize each layer's performance across many architectures to prevent overfitting. Our method leads to the discovery of EvoNorms, a set of new normalization-activation layers with novel, and sometimes surprising structures that go beyond existing design patterns. For example, some EvoNorms do not assume that normalization and activation functions must be applied sequentially, nor need to center the feature maps, nor require explicit activation functions. Our experiments show that EvoNorms work well on image classification models including ResNets, MobileNets and EfficientNets but also transfer well to Mask R-CNN with FPN/SpineNet for instance segmentation and to BigGAN for image synthesis, outperforming BatchNorm and GroupNorm based layers in many cases.

A comparative analysis of the special shapes (patterns, profiles) of the eclipses applied for the phenomenological modeling of the light curves of eclipsing binary stars is conducted. Families of functions are considered, generalizing local approximations (Andronov, 2010, 2012) and the functions theoretically unlimited in a width, based on a Gaussian (Mikulasek, 2015). For an analysis, the light curve of the star V0882 Car = 2MASS J11080308 - 6145589 of the classic Algol - subtype (\beta Persei) is used. By analyzing dozens of modified functions with additional parameters, it was chosen the 14 best ones according to the criterion of the least sum of squares of deviations. The best are the functions with an additional parameter, describing profiles, which are limited in phase.

Machine learning approaches for solving partial differential equations require learning mappings between function spaces. While convolutional or graph neural networks are constrained to discretized functions, neural operators present a promising milestone toward mapping functions directly. Despite impressive results they still face challenges with respect to the domain geometry and typically rely on some form of discretization. In order to alleviate such limitations, we present CORAL, a new method that leverages coordinate-based networks for solving PDEs on general geometries. CORAL is designed to remove constraints on the input mesh, making it applicable to any spatial sampling and geometry. Its ability extends to diverse problem domains, including PDE solving, spatio-temporal forecasting, and inverse problems like geometric design. CORAL demonstrates robust performance across multiple resolutions and performs well in both convex and non-convex domains, surpassing or performing on par with state-of-the-art models.

Quantum computers can be used for supervised learning by treating parametrised quantum circuits as models that map data inputs to predictions. While a lot of work has been done to investigate practical implications of this approach, many important theoretical properties of these models remain unknown. Here we investigate how the strategy with which data is encoded into the model influences the expressive power of parametrised quantum circuits as function approximators. We show that one can naturally write a quantum model as a partial Fourier series in the data, where the accessible frequencies are determined by the nature of the data encoding gates in the circuit. By repeating simple data encoding gates multiple times, quantum models can access increasingly rich frequency spectra. We show that there exist quantum models which can realise all possible sets of Fourier coefficients, and therefore, if the accessible frequency spectrum is asymptotically rich enough, such models are universal function approximators.

The parameter space for any fixed architecture of feedforward ReLU neural networks serves as a proxy during training for the associated class of functions - but how faithful is this representation? It is known that many different parameter settings can determine the same function. Moreover, the degree of this redundancy is inhomogeneous: for some networks, the only symmetries are permutation of neurons in a layer and positive scaling of parameters at a neuron, while other networks admit additional hidden symmetries. In this work, we prove that, for any network architecture where no layer is narrower than the input, there exist parameter settings with no hidden symmetries. We also describe a number of mechanisms through which hidden symmetries can arise, and empirically approximate the functional dimension of different network architectures at initialization. These experiments indicate that the probability that a network has no hidden symmetries decreases towards 0 as depth increases, while increasing towards 1 as width and input dimension increase.

This paper focuses on the construction of a general parametric model that can be implemented executing multiple swap tests over few qubits and applying a suitable measurement protocol. The model turns out to be equivalent to a two-layer feedforward neural network which can be realized combining small quantum modules. The advantages and the perspectives of the proposed quantum method are discussed.

We generalize quasi-arithmetic means beyond scalars by considering the gradient map of a Legendre type real-valued function. The gradient map of a Legendre type function is proven strictly comonotone with a global inverse. It thus yields a generalization of strictly mononotone and differentiable functions generating scalar quasi-arithmetic means. Furthermore, the Legendre transformation gives rise to pairs of dual quasi-arithmetic averages via the convex duality. We study the invariance and equivariance properties under affine transformations of quasi-arithmetic averages via the lens of dually flat spaces of information geometry. We show how these quasi-arithmetic averages are used to express points on dual geodesics and sided barycenters in the dual affine coordinate systems. We then consider quasi-arithmetic mixtures and describe several parametric and non-parametric statistical models which are closed under the quasi-arithmetic mixture operation.

Sequential learning paradigms pose challenges for gradient-based deep learning due to difficulties incorporating new data and retaining prior knowledge. While Gaussian processes elegantly tackle these problems, they struggle with scalability and handling rich inputs, such as images. To address these issues, we introduce a technique that converts neural networks from weight space to function space, through a dual parameterization. Our parameterization offers: (i) a way to scale function-space methods to large data sets via sparsification, (ii) retention of prior knowledge when access to past data is limited, and (iii) a mechanism to incorporate new data without retraining. Our experiments demonstrate that we can retain knowledge in continual learning and incorporate new data efficiently. We further show its strengths in uncertainty quantification and guiding exploration in model-based RL. Further information and code is available on the project website.

Hyperparameter tuning almost always means search: fit the model at every value on a grid, score each by cross-validation, and keep the winner. For spline regression that search is unnecessary. The optimal resolution can be solved for in closed form, to the accuracy an exhaustive search reaches, at a fraction of the compute. Three ingredients make this possible: classical approximation theory pins the squared bias to a known power of the resolution G, exactly the Kolmogorov n-width of the smoothness class; the basis dimension is an explicit polynomial in G; and leave-one-out error follows from a single fit via the PRESS identity. Balancing the two known curves gives the minimizer analytically. We extend this calculus to many coordinates by replacing ambient input dimension with interaction order, the number of active low-order components in an ANOVA decomposition, yielding a scaling law in which the optimal resolution and error are power functions of the effective density (sample size per active component), with input dimension absent from the exponent. The law becomes an algorithm. KORE (Kolmogorov-optimal Order-aware Resolution Estimation) fits two pilot resolutions, solves a leverage-calibrated 2x2 system for the bias and noise scales, and evaluates the closed-form plug-in resolution with a tiny leave-one-out certificate: about a dozen fits instead of a full grid sweep, with a consistency guarantee as the sample grows. Across additive and sparse pairwise targets up to 80 input dimensions, KORE matches exhaustive 3-fold cross-validation and the full classical ladder (GCV, Mallows' Cp, AIC, BIC) while fitting roughly 8x fewer models; on 36 real tabular datasets it ranks first among 21 methods in accuracy per unit of compute, ahead of tuned boosters and kernel machines. When complexity lives in low interaction order, solving for the resolution beats searching for it.

Neural networks are a commonly used approach to replace physical models with computationally cheap surrogates. Parametric uncertainty quantification can be included in training, assuming that an accurate prior distribution of the model parameters is available. Here we study the common opposite situation, where direct screening or random sampling of model parameters leads to exhaustive training times and evaluations at unphysical parameter values. Our solution is to decouple uncertainty quantification from network architecture. Instead of sampling network weights, we introduce the model-parameter distribution as an input to network training via Markov chain Monte Carlo (MCMC). In this way, the surrogate achieves the same uncertainty quantification as the underlying physical model, but with substantially reduced computation time. The approach is fully agnostic with respect to the neural network choice. In our examples, we present a quantile emulator for prediction and a novel autoencoder-based ODE network emulator that can flexibly estimate different trajectory paths corresponding to different ODE model parameters. Moreover, we present a mathematical analysis that provides a transparent way to relate potential performance loss to measurable distribution mismatch.

Creating a 360{\deg} parametric model of a human head is a very challenging task. While recent advancements have demonstrated the efficacy of leveraging synthetic data for building such parametric head models, their performance remains inadequate in crucial areas such as expression-driven animation, hairstyle editing, and text-based modifications. In this paper, we build a dataset of artist-designed high-fidelity human heads and propose to create a novel parametric 360{\deg} renderable parametric head model from it. Our scheme decouples the facial motion/shape and facial appearance, which are represented by a classic parametric 3D mesh model and an attached neural texture, respectively. We further propose a training method for decompositing hairstyle and facial appearance, allowing free-swapping of the hairstyle. A novel inversion fitting method is presented based on single image input with high generalization and fidelity. To the best of our knowledge, our model is the first parametric 3D full-head that achieves 360{\deg} free-view synthesis, image-based fitting, appearance editing, and animation within a single model. Experiments show that facial motions and appearances are well disentangled in the parametric space, leading to SOTA performance in rendering and animating quality. The code and SynHead100 dataset are released at https://nju-3dv.github.io/projects/Head360.

Numerical simulations in climate, chemistry, or astrophysics are computationally too expensive for uncertainty quantification or parameter-exploration at high-resolution. Reduced-order or surrogate models are multiple orders of magnitude faster, but traditional surrogates are inflexible or inaccurate and pure machine learning (ML)-based surrogates too data-hungry. We propose a hybrid, flexible surrogate model that exploits known physics for simulating large-scale dynamics and limits learning to the hard-to-model term, which is called parametrization or closure and captures the effect of fine- onto large-scale dynamics. Leveraging neural operators, we are the first to learn grid-independent, non-local, and flexible parametrizations. Our multiscale neural operator is motivated by a rich literature in multiscale modeling, has quasilinear runtime complexity, is more accurate or flexible than state-of-the-art parametrizations and demonstrated on the chaotic equation multiscale Lorenz96.

We propose an algorithm for inexpensive gradient-based hyperparameter optimization that combines the implicit function theorem (IFT) with efficient inverse Hessian approximations. We present results about the relationship between the IFT and differentiating through optimization, motivating our algorithm. We use the proposed approach to train modern network architectures with millions of weights and millions of hyper-parameters. For example, we learn a data-augmentation network - where every weight is a hyperparameter tuned for validation performance - outputting augmented training examples. Jointly tuning weights and hyperparameters with our approach is only a few times more costly in memory and compute than standard training.

We present ConDiff, a novel dataset for scientific machine learning. ConDiff focuses on the parametric diffusion equation with space dependent coefficients, a fundamental problem in many applications of partial differential equations (PDEs). The main novelty of the proposed dataset is that we consider discontinuous coefficients with high contrast. These coefficient functions are sampled from a selected set of distributions. This class of problems is not only of great academic interest, but is also the basis for describing various environmental and industrial problems. In this way, ConDiff shortens the gap with real-world problems while remaining fully synthetic and easy to use. ConDiff consists of a diverse set of diffusion equations with coefficients covering a wide range of contrast levels and heterogeneity with a measurable complexity metric for clearer comparison between different coefficient functions. We baseline ConDiff on standard deep learning models in the field of scientific machine learning. By providing a large number of problem instances, each with its own coefficient function and right-hand side, we hope to encourage the development of novel physics-based deep learning approaches, such as neural operators, ultimately driving progress towards more accurate and efficient solutions of complex PDE problems.