Daily Papers

Flow-based generative models parameterize probability distributions through an invertible transformation and can be trained by maximum likelihood. Invertible residual networks provide a flexible family of transformations where only Lipschitz conditions rather than strict architectural constraints are needed for enforcing invertibility. However, prior work trained invertible residual networks for density estimation by relying on biased log-density estimates whose bias increased with the network's expressiveness. We give a tractable unbiased estimate of the log density using a "Russian roulette" estimator, and reduce the memory required during training by using an alternative infinite series for the gradient. Furthermore, we improve invertible residual blocks by proposing the use of activation functions that avoid derivative saturation and generalizing the Lipschitz condition to induced mixed norms. The resulting approach, called Residual Flows, achieves state-of-the-art performance on density estimation amongst flow-based models, and outperforms networks that use coupling blocks at joint generative and discriminative modeling.

Recent developments in large-scale machine learning suggest that by scaling up data, model size and training time properly, one might observe that improvements in pre-training would transfer favorably to most downstream tasks. In this work, we systematically study this phenomena and establish that, as we increase the upstream accuracy, the performance of downstream tasks saturates. In particular, we investigate more than 4800 experiments on Vision Transformers, MLP-Mixers and ResNets with number of parameters ranging from ten million to ten billion, trained on the largest scale of available image data (JFT, ImageNet21K) and evaluated on more than 20 downstream image recognition tasks. We propose a model for downstream performance that reflects the saturation phenomena and captures the nonlinear relationship in performance of upstream and downstream tasks. Delving deeper to understand the reasons that give rise to these phenomena, we show that the saturation behavior we observe is closely related to the way that representations evolve through the layers of the models. We showcase an even more extreme scenario where performance on upstream and downstream are at odds with each other. That is, to have a better downstream performance, we need to hurt upstream accuracy.

Over the past few years, softmax and SGD have become a commonly used component and the default training strategy in CNN frameworks, respectively. However, when optimizing CNNs with SGD, the saturation behavior behind softmax always gives us an illusion of training well and then is omitted. In this paper, we first emphasize that the early saturation behavior of softmax will impede the exploration of SGD, which sometimes is a reason for model converging at a bad local-minima, then propose Noisy Softmax to mitigating this early saturation issue by injecting annealed noise in softmax during each iteration. This operation based on noise injection aims at postponing the early saturation and further bringing continuous gradients propagation so as to significantly encourage SGD solver to be more exploratory and help to find a better local-minima. This paper empirically verifies the superiority of the early softmax desaturation, and our method indeed improves the generalization ability of CNN model by regularization. We experimentally find that this early desaturation helps optimization in many tasks, yielding state-of-the-art or competitive results on several popular benchmark datasets.

Recent research shows that when Gradient Descent (GD) is applied to neural networks, the loss almost never decreases monotonically. Instead, the loss oscillates as gradient descent converges to its ''Edge of Stability'' (EoS). Here, we find a quantity that does decrease monotonically throughout GD training: the sharpness attained by the gradient flow solution (GFS)-the solution that would be obtained if, from now until convergence, we train with an infinitesimal step size. Theoretically, we analyze scalar neural networks with the squared loss, perhaps the simplest setting where the EoS phenomena still occur. In this model, we prove that the GFS sharpness decreases monotonically. Using this result, we characterize settings where GD provably converges to the EoS in scalar networks. Empirically, we show that GD monotonically decreases the GFS sharpness in a squared regression model as well as practical neural network architectures.

In the artificial neuron, I replace the dot product with the weighted Lehmer mean, which may emulate different cases of a generalized mean. The single neuron instance is replaced by a multiplet of neurons which have the same averaging weights. A group of outputs feed forward, in lieu of the single scalar. The generalization parameter is typically set to a different value for each neuron in the multiplet. I further extend the concept to a multiplet taken from the Gini mean. Derivatives with respect to the weight parameters and with respect to the two generalization parameters are given. Some properties of the network are investigated, showing the capacity to emulate the classical exclusive-or problem organically in two layers and perform some multiplication and division. The network can instantiate truncated power series and variants, which can be used to approximate different functions, provided that parameters are constrained. Moreover, a mean case slope score is derived that can facilitate a learning-rate novelty based on homogeneity of the selected elements. The multiplet neuron equation provides a way to segment regularization timeframes and approaches.

Optimizing neural networks with loss that contain high-dimensional and high-order differential operators is expensive to evaluate with back-propagation due to O(d^{k}) scaling of the derivative tensor size and the O(2^{k-1}L) scaling in the computation graph, where d is the dimension of the domain, L is the number of ops in the forward computation graph, and k is the derivative order. In previous works, the polynomial scaling in d was addressed by amortizing the computation over the optimization process via randomization. Separately, the exponential scaling in k for univariate functions (d=1) was addressed with high-order auto-differentiation (AD). In this work, we show how to efficiently perform arbitrary contraction of the derivative tensor of arbitrary order for multivariate functions, by properly constructing the input tangents to univariate high-order AD, which can be used to efficiently randomize any differential operator. When applied to Physics-Informed Neural Networks (PINNs), our method provides >1000times speed-up and >30times memory reduction over randomization with first-order AD, and we can now solve 1-million-dimensional PDEs in 8 minutes on a single NVIDIA A100 GPU. This work opens the possibility of using high-order differential operators in large-scale problems.

Recent advances in language modeling consist in pretraining highly parameterized neural networks on extremely large web-mined text corpora. Training and inference with such models can be costly in practice, which incentivizes the use of smaller counterparts. However, it has been observed that smaller models can suffer from saturation, characterized as a drop in performance at some advanced point in training followed by a plateau. In this paper, we find that such saturation can be explained by a mismatch between the hidden dimension of smaller models and the high rank of the target contextual probability distribution. This mismatch affects the performance of the linear prediction head used in such models through the well-known softmax bottleneck phenomenon. We measure the effect of the softmax bottleneck in various settings and find that models based on less than 1000 hidden dimensions tend to adopt degenerate latent representations in late pretraining, which leads to reduced evaluation performance.

Pre-trained Transformers often exhibit over-confidence in source patterns and difficulty in forming new target-domain patterns during fine-tuning. We formalize the mechanism of output saturation leading to gradient suppression through standard cross-entropy and softmax analysis, showing that gradient suppression at inflection layers confines adaptation to high-level recombination of existing features while preventing low-level reconstruction. We introduce a set of layer-wise diagnostic metrics -- attention entropy (saturation proxy), activation gradient norm, parameter gradient norm, and Delta-CKA under a shared PCA basis -- to identify inflection layers characterized by both low attention entropy and steep gradient decay. Building on these findings, we propose a diagnose-first, inject-light fine-tuning strategy: selectively inserting LoRA adapters at inflection layers to restore suppressed backward signals with minimal parameter overhead. Experiments on BERT-base transfer from SST-2 to Rotten Tomatoes under under-trained and over-trained source regimes reveal that over-trained initialization benefits from inflection-layer LoRA injection, while under-trained initialization suffers performance degradation. When base features are strong, unblocking inflection layers facilitates high-level compositional adaptation; when base features are weak, full-pathway unblocking is required for low-level reconstruction, as supported by joint analysis of layer-wise activation gradients and Delta-CKA dynamics.

When solving inverse problems, it is increasingly popular to use pre-trained diffusion models as plug-and-play priors. This framework can accommodate different forward models without re-training while preserving the generative capability of diffusion models. Despite their success in many imaging inverse problems, most existing methods rely on privileged information such as derivative, pseudo-inverse, or full knowledge about the forward model. This reliance poses a substantial limitation that restricts their use in a wide range of problems where such information is unavailable, such as in many scientific applications. To address this issue, we propose Ensemble Kalman Diffusion Guidance (EnKG) for diffusion models, a derivative-free approach that can solve inverse problems by only accessing forward model evaluations and a pre-trained diffusion model prior. We study the empirical effectiveness of our method across various inverse problems, including scientific settings such as inferring fluid flows and astronomical objects, which are highly non-linear inverse problems that often only permit black-box access to the forward model.

In this work, we develop new optimization algorithms that use approximate second-order information combined with the gradient regularization technique to achieve fast global convergence rates for both convex and non-convex objectives. The key innovation of our analysis is a novel notion called Gradient-Normalized Smoothness, which characterizes the maximum radius of a ball around the current point that yields a good relative approximation of the gradient field. Our theory establishes a natural intrinsic connection between Hessian approximation and the linearization of the gradient. Importantly, Gradient-Normalized Smoothness does not depend on the specific problem class of the objective functions, while effectively translating local information about the gradient field and Hessian approximation into the global behavior of the method. This new concept equips approximate second-order algorithms with universal global convergence guarantees, recovering state-of-the-art rates for functions with H\"older-continuous Hessians and third derivatives, quasi-self-concordant functions, as well as smooth classes in first-order optimization. These rates are achieved automatically and extend to broader classes, such as generalized self-concordant functions. We demonstrate direct applications of our results for global linear rates in logistic regression and softmax problems with approximate Hessians, as well as in non-convex optimization using Fisher and Gauss-Newton approximations.

We propose ScaledGD(\lambda), a preconditioned gradient descent method to tackle the low-rank matrix sensing problem when the true rank is unknown, and when the matrix is possibly ill-conditioned. Using overparametrized factor representations, ScaledGD(\lambda) starts from a small random initialization, and proceeds by gradient descent with a specific form of damped preconditioning to combat bad curvatures induced by overparameterization and ill-conditioning. At the expense of light computational overhead incurred by preconditioners, ScaledGD(\lambda) is remarkably robust to ill-conditioning compared to vanilla gradient descent (GD) even with overprameterization. Specifically, we show that, under the Gaussian design, ScaledGD(\lambda) converges to the true low-rank matrix at a constant linear rate after a small number of iterations that scales only logarithmically with respect to the condition number and the problem dimension. This significantly improves over the convergence rate of vanilla GD which suffers from a polynomial dependency on the condition number. Our work provides evidence on the power of preconditioning in accelerating the convergence without hurting generalization in overparameterized learning.

Moist convection is a physical process where the latent heat released by condensation acts as a buoyancy source that can enhance or even trigger an overturning convective instability. Since the saturation temperature often decreases with height, condensation releases latent heat preferentially in regions of upflow. Due to this inhomogeneous heat source, moist convection may be more sensitive to changes in flow morphology, such as those induced by rotation, than dry Rayleigh-B\'enard convection. In order to study the effects of rotation on flows driven by latent heat release, we present a suite of numerical simulations that solve the Rainy-B\'enard equations (Vallis et al. 2019). We identify three morphological regimes: a cellular regime and a plume regime broadly analogous to those found in rotating Rayleigh B\'enard convection, and a novel funnel regime that lacks a clear analog within the regimes exhibited by dry convection. We measure energy fluxes through the system and report rotational scalings of the Reynolds and moist Nusselt numbers. We find that moist static energy transport, as measured by a moist Nusselt number, is significantly enhanced in the funnel regime without a corresponding enhancement in Reynolds number, indicating that this funnel regime produces structures with more favorable correlations between the temperature and vertical velocity.

Automatic differentiation (AD) in reverse mode (RAD) is a central component of deep learning and other uses of large-scale optimization. Commonly used RAD algorithms such as backpropagation, however, are complex and stateful, hindering deep understanding, improvement, and parallel execution. This paper develops a simple, generalized AD algorithm calculated from a simple, natural specification. The general algorithm is then specialized by varying the representation of derivatives. In particular, applying well-known constructions to a naive representation yields two RAD algorithms that are far simpler than previously known. In contrast to commonly used RAD implementations, the algorithms defined here involve no graphs, tapes, variables, partial derivatives, or mutation. They are inherently parallel-friendly, correct by construction, and usable directly from an existing programming language with no need for new data types or programming style, thanks to use of an AD-agnostic compiler plugin.

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.

Wider adoption of neural networks in many critical domains such as finance and healthcare is being hindered by the need to explain their predictions and to impose additional constraints on them. Monotonicity constraint is one of the most requested properties in real-world scenarios and is the focus of this paper. One of the oldest ways to construct a monotonic fully connected neural network is to constrain signs on its weights. Unfortunately, this construction does not work with popular non-saturated activation functions as it can only approximate convex functions. We show this shortcoming can be fixed by constructing two additional activation functions from a typical unsaturated monotonic activation function and employing each of them on the part of neurons. Our experiments show this approach of building monotonic neural networks has better accuracy when compared to other state-of-the-art methods, while being the simplest one in the sense of having the least number of parameters, and not requiring any modifications to the learning procedure or post-learning steps. Finally, we prove it can approximate any continuous monotone function on a compact subset of R^n.

We present a high-performance system for automatic differentiation (AD) of functions defined on triangle meshes that exploits the inherent sparsity and locality of mesh-based energy functions to achieve fast gradient and Hessian computation on the GPU. Our system is designed around per-element forward-mode differentiation, enabling all local computations to remain in GPU registers or shared memory. Unlike reverse-mode approaches that construct and traverse global computation graphs, our method performs differentiation on the fly, minimizing memory traffic and avoiding global synchronization. Our programming model allows users to define local energy terms while the system handles parallel evaluation, derivative computation, and sparse Hessian assembly. We benchmark our system on a range of applications--cloth simulation, surface parameterization, mesh smoothing, and spherical manifold optimization. We achieve a geometric mean speedup of 6.2x over optimized PyTorch implementations for second-order derivatives, and 2.76x speedup for Hessian-vector products. For first-order derivatives, our system is 6.38x, 2.89x, and 1.98x faster than Warp, JAX, and Dr.JIT, respectively, while remaining on par with hand-written derivatives.

Language models often show little to no improvement (i.e., "saturation") when trained via vanilla supervised fine-tuning (SFT) on data similar to what they saw in their training set (e.g., MATH). We introduce a new fine-tuning strategy, STAT, to train such a student model by using the metacognition ability of a stronger large language model (LLM) as the teacher. The teacher uses the task dataset to create a list of skills needed for the task, and then labels each data point with its required skills (Didolkar et al., 2024). By monitoring the student's answers, the teacher creates a Missing-Skill-Profile for the student, tracking how often they failed to apply each skill in their responses. We use this idea to build a modified training set in one of two ways. In STAT-Sel, the teacher uses an existing set of training examples but adaptively reweights them according to the Missing-Skill-Profile. In STAT-Syn, the teacher synthesizes additional examples involving missing skills. Across extensive experiments on Llama and Qwen models, our methods yield improvements of up to 7.5% on MATH, whereas SFT provides only limited gains. Furthermore, STAT enhances performance on out-of-distribution benchmarks (e.g., AIME24/25, AMC23, etc.) by an average of 4.6%. Crucially, we find that STAT is complementary to RL via GRPO (Shao et al., 2024): after the model is improved using STAT to address skill gaps, GRPO continues to add further gains. We conclude that skill-targeted adaptive training should broadly improve current training pipelines. Our code is available at: https://github.com/princeton-pli/STAT.

Automatic differentiation (autodiff) has revolutionized machine learning. It allows to express complex computations by composing elementary ones in creative ways and removes the burden of computing their derivatives by hand. More recently, differentiation of optimization problem solutions has attracted widespread attention with applications such as optimization layers, and in bi-level problems such as hyper-parameter optimization and meta-learning. However, so far, implicit differentiation remained difficult to use for practitioners, as it often required case-by-case tedious mathematical derivations and implementations. In this paper, we propose automatic implicit differentiation, an efficient and modular approach for implicit differentiation of optimization problems. In our approach, the user defines directly in Python a function F capturing the optimality conditions of the problem to be differentiated. Once this is done, we leverage autodiff of F and the implicit function theorem to automatically differentiate the optimization problem. Our approach thus combines the benefits of implicit differentiation and autodiff. It is efficient as it can be added on top of any state-of-the-art solver and modular as the optimality condition specification is decoupled from the implicit differentiation mechanism. We show that seemingly simple principles allow to recover many existing implicit differentiation methods and create new ones easily. We demonstrate the ease of formulating and solving bi-level optimization problems using our framework. We also showcase an application to the sensitivity analysis of molecular dynamics.

The interdiffusion coefficients are estimated either following the Wagner's method expressed with respect to the composition (mol or atomic fraction) normalized variable after considering the molar volume variation or the den Broeder's method expressed with respect to the concentration (composition divided by the molar volume) normalized variable. On the other hand, the relations for estimation of the intrinsic diffusion coefficients of components as established by van Loo and integrated diffusion coefficients in a phase with narrow homogeneity range as established by Wagner are currently available with respect to the composition normalized variable only. In this study, we have first derived the relation proposed by den Broeder following the line of treatment proposed by Wagner. Further, the relations for estimation of the intrinsic diffusion coefficients of the components and integrated interdiffusion coefficient are established with respect to the concentration normalized variable, which were not available earlier. The veracity of these methods is examined based on the estimation of data in Ni-Pd, Ni-Al and Cu-Sn systems. Our analysis indicates that both the approaches are logically correct and there is small difference in the estimated data in these systems although a higher difference could be found in other systems. The integrated interdiffusion coefficients with respect to the concentration (or concentration normalized variable) can only be estimated considering the ideal molar volume variation. This might be drawback in certain practical systems.

In this paper, we investigate the behavior of gradient descent algorithms in physics-informed machine learning methods like PINNs, which minimize residuals connected to partial differential equations (PDEs). Our key result is that the difficulty in training these models is closely related to the conditioning of a specific differential operator. This operator, in turn, is associated to the Hermitian square of the differential operator of the underlying PDE. If this operator is ill-conditioned, it results in slow or infeasible training. Therefore, preconditioning this operator is crucial. We employ both rigorous mathematical analysis and empirical evaluations to investigate various strategies, explaining how they better condition this critical operator, and consequently improve training.

In this work, we focus on a fractional differential equation in Riesz form discretized by a polynomial B-spline collocation method. For an arbitrary polynomial degree p, we show that the resulting coefficient matrices possess a Toeplitz-like structure. We investigate their spectral properties via their symbol and we prove that, like for second order differential problems, also in this case the given matrices are ill-conditioned both in the low and high frequencies for large p. More precisely, in the fractional scenario the symbol has a single zero at 0 of order α, with α the fractional derivative order that ranges from 1 to 2, and it presents an exponential decay to zero at π for increasing p that becomes faster as α approaches 1. This translates in a mitigated conditioning in the low frequencies and in a deterioration in the high frequencies when compared to second order problems. Furthermore, the derivation of the symbol reveals another similarity of our problem with a classical diffusion problem. Since the entries of the coefficient matrices are defined as evaluations of fractional derivatives of the B-spline basis at the collocation points, we are able to express the central entries of the coefficient matrix as inner products of two fractional derivatives of cardinal B-splines. Finally, we perform a numerical study of the approximation behavior of polynomial B-spline collocation. This study suggests that, in line with non-fractional diffusion problems, the approximation order for smooth solutions in the fractional case is p+2-α for even p, and p+1-α for odd p.

The commitment to single-precision floating-point arithmetic is widespread in the deep learning community. To evaluate whether this commitment is justified, the influence of computing precision (single and double precision) on the optimization performance of the Conjugate Gradient (CG) method (a second-order optimization algorithm) and RMSprop (a first-order algorithm) has been investigated. Tests of neural networks with one to five fully connected hidden layers and moderate or strong nonlinearity with up to 4 million network parameters have been optimized for Mean Square Error (MSE). The training tasks have been set up so that their MSE minimum was known to be zero. Computing experiments have disclosed that single-precision can keep up (with superlinear convergence) with double-precision as long as line search finds an improvement. First-order methods such as RMSprop do not benefit from double precision. However, for moderately nonlinear tasks, CG is clearly superior. For strongly nonlinear tasks, both algorithm classes find only solutions fairly poor in terms of mean square error as related to the output variance. CG with double floating-point precision is superior whenever the solutions have the potential to be useful for the application goal.

The growing body of research shows how to replace classical partial differential equation (PDE) integrators with neural networks. The popular strategy is to generate the input-output pairs with a PDE solver, train the neural network in the regression setting, and use the trained model as a cheap surrogate for the solver. The bottleneck in this scheme is the number of expensive queries of a PDE solver needed to generate the dataset. To alleviate the problem, we propose a computationally cheap augmentation strategy based on general covariance and simple random coordinate transformations. Our approach relies on the fact that physical laws are independent of the coordinate choice, so the change in the coordinate system preserves the type of a parametric PDE and only changes PDE's data (e.g., initial conditions, diffusion coefficient). For tried neural networks and partial differential equations, proposed augmentation improves test error by 23% on average. The worst observed result is a 17% increase in test error for multilayer perceptron, and the best case is a 80% decrease for dilated residual network.

A burgeoning line of research leverages deep neural networks to approximate the solutions to high dimensional PDEs, opening lines of theoretical inquiry focused on explaining how it is that these models appear to evade the curse of dimensionality. However, most prior theoretical analyses have been limited to linear PDEs. In this work, we take a step towards studying the representational power of neural networks for approximating solutions to nonlinear PDEs. We focus on a class of PDEs known as nonlinear elliptic variational PDEs, whose solutions minimize an Euler-Lagrange energy functional E(u) = int_Omega L(x, u(x), nabla u(x)) - f(x) u(x)dx. We show that if composing a function with Barron norm b with partial derivatives of L produces a function of Barron norm at most B_L b^p, the solution to the PDE can be epsilon-approximated in the L^2 sense by a function with Barron norm Oleft(left(dB_Lright)^{max{p log(1/ epsilon), p^{log(1/epsilon)}}}right). By a classical result due to Barron [1993], this correspondingly bounds the size of a 2-layer neural network needed to approximate the solution. Treating p, epsilon, B_L as constants, this quantity is polynomial in dimension, thus showing neural networks can evade the curse of dimensionality. Our proof technique involves neurally simulating (preconditioned) gradient in an appropriate Hilbert space, which converges exponentially fast to the solution of the PDE, and such that we can bound the increase of the Barron norm at each iterate. Our results subsume and substantially generalize analogous prior results for linear elliptic PDEs over a unit hypercube.

We introduce a new family of deep neural network models. Instead of specifying a discrete sequence of hidden layers, we parameterize the derivative of the hidden state using a neural network. The output of the network is computed using a black-box differential equation solver. These continuous-depth models have constant memory cost, adapt their evaluation strategy to each input, and can explicitly trade numerical precision for speed. We demonstrate these properties in continuous-depth residual networks and continuous-time latent variable models. We also construct continuous normalizing flows, a generative model that can train by maximum likelihood, without partitioning or ordering the data dimensions. For training, we show how to scalably backpropagate through any ODE solver, without access to its internal operations. This allows end-to-end training of ODEs within larger models.

Recently, text-to-3D generation has attracted significant attention, resulting in notable performance enhancements. Previous methods utilize end-to-end 3D generation models to initialize 3D Gaussians, multi-view diffusion models to enforce multi-view consistency, and text-to-image diffusion models to refine details with score distillation algorithms. However, these methods exhibit two limitations. Firstly, they encounter conflicts in generation directions since different models aim to produce diverse 3D assets. Secondly, the issue of over-saturation in score distillation has not been thoroughly investigated and solved. To address these limitations, we propose PlacidDreamer, a text-to-3D framework that harmonizes initialization, multi-view generation, and text-conditioned generation with a single multi-view diffusion model, while simultaneously employing a novel score distillation algorithm to achieve balanced saturation. To unify the generation direction, we introduce the Latent-Plane module, a training-friendly plug-in extension that enables multi-view diffusion models to provide fast geometry reconstruction for initialization and enhanced multi-view images to personalize the text-to-image diffusion model. To address the over-saturation problem, we propose to view score distillation as a multi-objective optimization problem and introduce the Balanced Score Distillation algorithm, which offers a Pareto Optimal solution that achieves both rich details and balanced saturation. Extensive experiments validate the outstanding capabilities of our PlacidDreamer. The code is available at https://github.com/HansenHuang0823/PlacidDreamer.

Distillation techniques have substantially improved the sampling speed of diffusion models, allowing of the generation within only one step or a few steps. However, these distillation methods require extensive training for each dataset, sampler, and network, which limits their practical applicability. To address this limitation, we propose a straightforward distillation approach, Distilled-ODE solvers (D-ODE solvers), that optimizes the ODE solver rather than training the denoising network. D-ODE solvers are formulated by simply applying a single parameter adjustment to existing ODE solvers. Subsequently, D-ODE solvers with smaller steps are optimized by ODE solvers with larger steps through distillation over a batch of samples. Our comprehensive experiments indicate that D-ODE solvers outperform existing ODE solvers, including DDIM, PNDM, DPM-Solver, DEIS, and EDM, especially when generating samples with fewer steps. Our method incur negligible computational overhead compared to previous distillation techniques, enabling simple and rapid integration with previous samplers. Qualitative analysis further shows that D-ODE solvers enhance image quality while preserving the sampling trajectory of ODE solvers.

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.

Diffusion models have demonstrated remarkable generation quality but at the cost of numerous function evaluations. Recently, advanced ODE-based solvers have been developed to mitigate the substantial computational demands of reverse-diffusion solving under limited sampling steps. However, these solvers, heavily inspired by Adams-like multistep methods, rely solely on t-related Lagrange interpolation. We show that t-related Lagrange interpolation is suboptimal for diffusion model and reveal a compact search space comprised of time steps and solver coefficients. Building on our analysis, we propose a novel differentiable solver search algorithm to identify more optimal solver. Equipped with the searched solver, rectified-flow models, e.g., SiT-XL/2 and FlowDCN-XL/2, achieve FID scores of 2.40 and 2.35, respectively, on ImageNet256 with only 10 steps. Meanwhile, DDPM model, DiT-XL/2, reaches a FID score of 2.33 with only 10 steps. Notably, our searched solver outperforms traditional solvers by a significant margin. Moreover, our searched solver demonstrates generality across various model architectures, resolutions, and model sizes.

We propose the Automatic-differentiated Physics-Informed Echo State Network (API-ESN). The network is constrained by the physical equations through the reservoir's exact time-derivative, which is computed by automatic differentiation. As compared to the original Physics-Informed Echo State Network, the accuracy of the time-derivative is increased by up to seven orders of magnitude. This increased accuracy is key in chaotic dynamical systems, where errors grows exponentially in time. The network is showcased in the reconstruction of unmeasured (hidden) states of a chaotic system. The API-ESN eliminates a source of error, which is present in existing physics-informed echo state networks, in the computation of the time-derivative. This opens up new possibilities for an accurate reconstruction of chaotic dynamical states.

Fully-connected deep neural networks with weights initialized from independent Gaussian distributions can be tuned to criticality, which prevents the exponential growth or decay of signals propagating through the network. However, such networks still exhibit fluctuations that grow linearly with the depth of the network, which may impair the training of networks with width comparable to depth. We show analytically that rectangular networks with tanh activations and weights initialized from the ensemble of orthogonal matrices have corresponding preactivation fluctuations which are independent of depth, to leading order in inverse width. Moreover, we demonstrate numerically that, at initialization, all correlators involving the neural tangent kernel (NTK) and its descendants at leading order in inverse width -- which govern the evolution of observables during training -- saturate at a depth of sim 20, rather than growing without bound as in the case of Gaussian initializations. We speculate that this structure preserves finite-width feature learning while reducing overall noise, thus improving both generalization and training speed. We provide some experimental justification by relating empirical measurements of the NTK to the superior performance of deep nonlinear orthogonal networks trained under full-batch gradient descent on the MNIST and CIFAR-10 classification tasks.

We introduce Reverse Derivative Ascent: a categorical analogue of gradient based methods for machine learning. Our algorithm is defined at the level of so-called reverse differential categories. It can be used to learn the parameters of models which are expressed as morphisms of such categories. Our motivating example is boolean circuits: we show how our algorithm can be applied to such circuits by using the theory of reverse differential categories. Note our methodology allows us to learn the parameters of boolean circuits directly, in contrast to existing binarised neural network approaches. Moreover, we demonstrate its empirical value by giving experimental results on benchmark machine learning datasets.

To improve how neural networks function it is crucial to understand their learning process. The information bottleneck theory of deep learning proposes that neural networks achieve good generalization by compressing their representations to disregard information that is not relevant to the task. However, empirical evidence for this theory is conflicting, as compression was only observed when networks used saturating activation functions. In contrast, networks with non-saturating activation functions achieved comparable levels of task performance but did not show compression. In this paper we developed more robust mutual information estimation techniques, that adapt to hidden activity of neural networks and produce more sensitive measurements of activations from all functions, especially unbounded functions. Using these adaptive estimation techniques, we explored compression in networks with a range of different activation functions. With two improved methods of estimation, firstly, we show that saturation of the activation function is not required for compression, and the amount of compression varies between different activation functions. We also find that there is a large amount of variation in compression between different network initializations. Secondary, we see that L2 regularization leads to significantly increased compression, while preventing overfitting. Finally, we show that only compression of the last layer is positively correlated with generalization.

This course, intended for undergraduates familiar with elementary calculus and linear algebra, introduces the extension of differential calculus to functions on more general vector spaces, such as functions that take as input a matrix and return a matrix inverse or factorization, derivatives of ODE solutions, and even stochastic derivatives of random functions. It emphasizes practical computational applications, such as large-scale optimization and machine learning, where derivatives must be re-imagined in order to be propagated through complicated calculations. The class also discusses efficiency concerns leading to "adjoint" or "reverse-mode" differentiation (a.k.a. "backpropagation"), and gives a gentle introduction to modern automatic differentiation (AD) techniques.

This article deals with the following fractional (p,q)-Choquard equation with exponential growth of the form: $varepsilon^{ps}(-Delta)_{p}^{s}u+varepsilon^{qs}(-Delta)_q^su+ Z(x)(|u|^{p-2}u+|u|^{q-2}u)=varepsilon^{mu-N}[|x|^{-mu}*F(u)]f(u) in R^N, where s\in (0,1), \varepsilon>0 is a parameter, 2\leq p=N{s}<q, and 0<\mu<N. The nonlinear function f has an exponential growth at infinity and the continuous potential function Z satisfies suitable natural conditions. With the help of the Ljusternik-Schnirelmann category theory and variational methods, the multiplicity and concentration of positive solutions are obtained for \varepsilon>0$ small enough. In a certain sense, we generalize some previously known results.

Taming the generation outcome of state of the art Diffusion and Flow-Matching (FM) models without having to re-train a task-specific model unlocks a powerful tool for solving inverse problems, conditional generation, and controlled generation in general. In this work we introduce D-Flow, a simple framework for controlling the generation process by differentiating through the flow, optimizing for the source (noise) point. We motivate this framework by our key observation stating that for Diffusion/FM models trained with Gaussian probability paths, differentiating through the generation process projects gradient on the data manifold, implicitly injecting the prior into the optimization process. We validate our framework on linear and non-linear controlled generation problems including: image and audio inverse problems and conditional molecule generation reaching state of the art performance across all.

Recent advancements in Large Language Models (LLMs) have set themselves apart with their exceptional performance in complex language modelling tasks. However, these models are also known for their significant computational and storage requirements, primarily due to the quadratic computation complexity of softmax attention. To mitigate this issue, linear attention has been designed to reduce the quadratic space-time complexity that is inherent in standard transformers. In this work, we embarked on a comprehensive exploration of three key components that substantially impact the performance of the Gated Linear Attention module: feature maps, normalization, and the gating mechanism. We developed a feature mapping function to address some crucial issues that previous suggestions overlooked. Then we offered further rationale for the integration of normalization layers to stabilize the training process. Moreover, we explored the saturation phenomenon of the gating mechanism and augmented it with a refining module. We conducted extensive experiments and showed our architecture outperforms previous Gated Linear Attention mechanisms in extensive tasks including training from scratch and post-linearization with continual pre-training.

The asymptotically precise estimation of the generalization of kernel methods has recently received attention due to the parallels between neural networks and their associated kernels. However, prior works derive such estimates for training by kernel ridge regression (KRR), whereas neural networks are typically trained with gradient descent (GD). In the present work, we consider the training of kernels with a family of spectral algorithms specified by profile h(lambda), and including KRR and GD as special cases. Then, we derive the generalization error as a functional of learning profile h(lambda) for two data models: high-dimensional Gaussian and low-dimensional translation-invariant model. Under power-law assumptions on the spectrum of the kernel and target, we use our framework to (i) give full loss asymptotics for both noisy and noiseless observations (ii) show that the loss localizes on certain spectral scales, giving a new perspective on the KRR saturation phenomenon (iii) conjecture, and demonstrate for the considered data models, the universality of the loss w.r.t. non-spectral details of the problem, but only in case of noisy observation.

Second-order training methods have better convergence properties than gradient descent but are rarely used in practice for large-scale training due to their computational overhead. This can be viewed as a hardware limitation (imposed by digital computers). Here we show that natural gradient descent (NGD), a second-order method, can have a similar computational complexity per iteration to a first-order method, when employing appropriate hardware. We present a new hybrid digital-analog algorithm for training neural networks that is equivalent to NGD in a certain parameter regime but avoids prohibitively costly linear system solves. Our algorithm exploits the thermodynamic properties of an analog system at equilibrium, and hence requires an analog thermodynamic computer. The training occurs in a hybrid digital-analog loop, where the gradient and Fisher information matrix (or any other positive semi-definite curvature matrix) are calculated at given time intervals while the analog dynamics take place. We numerically demonstrate the superiority of this approach over state-of-the-art digital first- and second-order training methods on classification tasks and language model fine-tuning tasks.

We present AROMA (Attentive Reduced Order Model with Attention), a framework designed to enhance the modeling of partial differential equations (PDEs) using local neural fields. Our flexible encoder-decoder architecture can obtain smooth latent representations of spatial physical fields from a variety of data types, including irregular-grid inputs and point clouds. This versatility eliminates the need for patching and allows efficient processing of diverse geometries. The sequential nature of our latent representation can be interpreted spatially and permits the use of a conditional transformer for modeling the temporal dynamics of PDEs. By employing a diffusion-based formulation, we achieve greater stability and enable longer rollouts compared to conventional MSE training. AROMA's superior performance in simulating 1D and 2D equations underscores the efficacy of our approach in capturing complex dynamical behaviors.

Score Distillation Sampling (SDS) has emerged as a prevalent technique for text-to-3D generation, enabling 3D content creation by distilling view-dependent information from text-to-2D guidance. However, they frequently exhibit shortcomings such as over-saturated color and excess smoothness. In this paper, we conduct a thorough analysis of SDS and refine its formulation, finding that the core design is to model the distribution of rendered images. Following this insight, we introduce a novel strategy called Variational Distribution Mapping (VDM), which expedites the distribution modeling process by regarding the rendered images as instances of degradation from diffusion-based generation. This special design enables the efficient training of variational distribution by skipping the calculations of the Jacobians in the diffusion U-Net. We also introduce timestep-dependent Distribution Coefficient Annealing (DCA) to further improve distilling precision. Leveraging VDM and DCA, we use Gaussian Splatting as the 3D representation and build a text-to-3D generation framework. Extensive experiments and evaluations demonstrate the capability of VDM and DCA to generate high-fidelity and realistic assets with optimization efficiency.

We show that reinforcement learning with verifiable reward using one training example (1-shot RLVR) is effective in incentivizing the math reasoning capabilities of large language models (LLMs). Applying RLVR to the base model Qwen2.5-Math-1.5B, we identify a single example that elevates model performance on MATH500 from 36.0% to 73.6%, and improves the average performance across six common mathematical reasoning benchmarks from 17.6% to 35.7%. This result matches the performance obtained using the 1.2k DeepScaleR subset (MATH500: 73.6%, average: 35.9%), which includes the aforementioned example. Similar substantial improvements are observed across various models (Qwen2.5-Math-7B, Llama3.2-3B-Instruct, DeepSeek-R1-Distill-Qwen-1.5B), RL algorithms (GRPO and PPO), and different math examples (many of which yield approximately 30% or greater improvement on MATH500 when employed as a single training example). In addition, we identify some interesting phenomena during 1-shot RLVR, including cross-domain generalization, increased frequency of self-reflection, and sustained test performance improvement even after the training accuracy has saturated, a phenomenon we term post-saturation generalization. Moreover, we verify that the effectiveness of 1-shot RLVR primarily arises from the policy gradient loss, distinguishing it from the "grokking" phenomenon. We also show the critical role of promoting exploration (e.g., by adding entropy loss with an appropriate coefficient) in 1-shot RLVR training. As a bonus, we observe that applying entropy loss alone, without any outcome reward, significantly enhances Qwen2.5-Math-1.5B's performance on MATH500 by 27.4%. These findings can inspire future work on RLVR data efficiency and encourage a re-examination of both recent progress and the underlying mechanisms in RLVR. Our code, model, and data are open source at https://github.com/ypwang61/One-Shot-RLVR

We study the problem of efficiently generating differentially private synthetic data that approximate the statistical properties of an underlying sensitive dataset. In recent years, there has been a growing line of work that approaches this problem using first-order optimization techniques. However, such techniques are restricted to optimizing differentiable objectives only, severely limiting the types of analyses that can be conducted. For example, first-order mechanisms have been primarily successful in approximating statistical queries only in the form of marginals for discrete data domains. In some cases, one can circumvent such issues by relaxing the task's objective to maintain differentiability. However, even when possible, these approaches impose a fundamental limitation in which modifications to the minimization problem become additional sources of error. Therefore, we propose Private-GSD, a private genetic algorithm based on zeroth-order optimization heuristics that do not require modifying the original objective. As a result, it avoids the aforementioned limitations of first-order optimization. We empirically evaluate Private-GSD against baseline algorithms on data derived from the American Community Survey across a variety of statistics--otherwise known as statistical queries--both for discrete and real-valued attributes. We show that Private-GSD outperforms the state-of-the-art methods on non-differential queries while matching accuracy in approximating differentiable ones.

We study the effect of mini-batching on the loss landscape of deep neural networks using spiked, field-dependent random matrix theory. We demonstrate that the magnitude of the extremal values of the batch Hessian are larger than those of the empirical Hessian. We also derive similar results for the Generalised Gauss-Newton matrix approximation of the Hessian. As a consequence of our theorems we derive an analytical expressions for the maximal learning rates as a function of batch size, informing practical training regimens for both stochastic gradient descent (linear scaling) and adaptive algorithms, such as Adam (square root scaling), for smooth, non-convex deep neural networks. Whilst the linear scaling for stochastic gradient descent has been derived under more restrictive conditions, which we generalise, the square root scaling rule for adaptive optimisers is, to our knowledge, completely novel. %For stochastic second-order methods and adaptive methods, we derive that the minimal damping coefficient is proportional to the ratio of the learning rate to batch size. We validate our claims on the VGG/WideResNet architectures on the CIFAR-100 and ImageNet datasets. Based on our investigations of the sub-sampled Hessian we develop a stochastic Lanczos quadrature based on the fly learning rate and momentum learner, which avoids the need for expensive multiple evaluations for these key hyper-parameters and shows good preliminary results on the Pre-Residual Architecure for CIFAR-100.