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Applications · Physics

Brandon Zhao, Aviad Levis, Liam Connor, Pratul Srinivasan, Katherine Bouman

Weak gravitational lensing is the slight distortion of galaxy shapes caused primarily by the gravitational effects of dark matter in the universe. In our work, we seek to invert the weak lensing signal from 2D telescope images to reconstruct a 3D map of the universe’s dark matter field. While inversion typically yeilds a 2D projection of the dark matter field, accurate 3D maps of the dark matter distribution are essential for localizing structures of interest and testing theories of our universe. However, 3D inversion poses signficant challenges. First, unlike standard 3D reconstruction that relies on multiple viewpoints, in this case, images are only observed from a single viewpoint. This challenge can be partially addressed by observing how galaxy emitters throughout the volume are lensed. However, this leads to the second challenge: the shapes and exact locations of unlensed galaxies are unknown, and can only be estimated with a very large degree of uncertainty. This introduces an overwhelming amount of noise which nearly drowns out the lensing signal completely. Previous approaches tackle this by imposing strong assumptions about the structures in the volume. We instead propose a methodology using a gravitationally-constrained neural field to flexibly model the continuous matter distribution. We take an analysis-by-synthesis approach, optimizing the weights of the neural network through a fully differentiable physical forward model to reproduce the lensing signal present in image measurements. We showcase our method on simulations, including realistic simulated measurements of dark matter distributions that mimic data from upcoming telescope surveys. Our results show that our method can not only outperform previous methods, but importantly is also able to recover potentially surprising dark matter structures.

Applications · Neuroscience, Cognitive Science

Jiangrong Shen, Qi Xu, Gang Pan, Badong Chen

The human brain utilizes spikes for information transmission and dynamically reorganizes its network structure to boost energy efficiency and cognitive capabilities throughout its lifespan. Drawing inspiration from this spike-based computation, Spiking Neural Networks (SNNs) have been developed to construct event-driven models that emulate this efficiency. Despite these advances, deep SNNs continue to suffer from over-parameterization during training and inference, a stark contrast to the brain’s ability to self-organize. Furthermore, existing sparse SNNs are challenged by maintaining optimal pruning levels due to a static pruning ratio, resulting in either under or over-pruning.In this paper, we propose a novel two-stage dynamic structure learning approach for deep SNNs, aimed at maintaining effective sparse training from scratch while optimizing compression efficiency. The first stage evaluates the compressibility of existing sparse subnetworks within SNNs using the PQ index, which facilitates an adaptive determination of the rewiring ratio for synaptic connections based on data compression insights. In the second stage, this rewiring ratio critically informs the dynamic synaptic connection rewiring process, including both pruning and regrowth. This approach significantly improves the exploration of sparse structures training in deep SNNs, adapting sparsity dynamically from the point view of compression efficiency.Our experiments demonstrate that this sparse training approach not only aligns with the performance of current deep SNNs models but also significantly improves the efficiency of compressing sparse SNNs. Crucially, it preserves the advantages of initiating training with sparse models and offers a promising solution for implementing Edge AI on neuromorphic hardware.

Applications · Physics

Philipp Scholl, Katharina Bieker, Hillary Hauger, Gitta Kutyniok

The problem of symbolic regression (SR) arises in many different applications, such as identifying physical laws or deriving mathematical equations describing the behavior of financial markets from given data. Various methods exist to address the problem of SR, often based on genetic programming. However, these methods are usually complicated and involve various hyperparameters. In this paper, we present our new approach ParFam that utilizes parametric families of suitable symbolic functions to translate the discrete symbolic regression problem into a continuous one, resulting in a more straightforward setup compared to current state-of-the-art methods. In combination with a global optimizer, this approach results in a highly effective method to tackle the problem of SR. We theoretically analyze the expressivity of ParFam and demonstrate its performance with extensive numerical experiments based on the common SR benchmark suit SRBench, showing that we achieve state-of-the-art results. Moreover, we present an extension incorporating a pre-trained transformer network (DL-ParFam) to guide ParFam, accelerating the optimization process by up to two magnitudes. Our code and results can be found at https://anonymous.4open.science/r/parfam-D402.

Theory · Optimization

Emanuele Zangrando, Sara Venturini, Francesco Rinaldi, Francesco Tudisco

Low-rank adaptation methods are a popular approach for parameter-efficient fine-tuning of large-scale neural networks. However, selecting the optimal rank for each layer remains a challenging problem that significantly affects both performance and efficiency. In this paper, we introduce a novel bilevel optimization strategy that simultaneously trains both matrix and tensor low-rank adapters, dynamically selecting the optimal rank for each layer. Our method avoids the use of implicit differentiation in the computation of the hypergradient, and integrates a stochastic away-step variant of the Frank-Wolfe algorithm, eliminating the need for projection and providing identifiability guarantees of the optimal rank structure. This results in a highly efficient and cost-effective training scheme that adaptively allocates the parameter budget across the network layers. On top of a detailed theoretical analysis of the method, we provide different numerical experiments showcasing its effectiveness.

Applications · Computer Vision

Jea Kwon, Sungjun Lim, Kyungwoo Song, C. Lee

Convolutional Neural Networks (CNNs) have profoundly influenced the field of computer vision, drawing significant inspiration from the visual processing mechanisms inherent in the brain. Despite sharing fundamental structural and representational similarities with the biological visual system, differences in local connectivity patterns within CNNs open up an interesting area to explore. In this work, we explore whether integrating biologically observed receptive fields (RFs) can enhance model performance and foster alignment with brain representations. We introduce a novel methodology, termed $L_p$-convolution, which employs the multivariate $L_p$-generalized normal distribution as an adaptable $L_p$-masks, to reconcile disparities between artificial and biological RFs. $L_p$-masks finds the optimal RFs through task-dependent adaptation of conformation such as distortion, scale, and rotation. This allows $L_p$-convolution to excel in tasks that require flexible RF shapes, including not only square-shaped regular RFs but also horizontal and vertical ones. Furthermore, we demonstrate that $L_p$-convolution with biological RFs significantly enhances the performance of large kernel CNNs possibly by introducing structured sparsity inspired by $L_p$-generalized normal distribution in convolution. Lastly, we present that neural representations of CNNs align more closely with the visual cortex when -convolution is close to biological RFs.

Optimization · Optimization and Learning under Uncertainty

Kai Jungel, Dario Paccagnan, Axel Parmentier, Maximilian Schiffer

When optimizing transportation systems, anticipating traffic flows is a central element. Yet, computing such traffic equilibria remains computationally expensive. Against this background, we introduce a novel combinatorial optimization augmented neural network pipeline that allows for fast and accurate traffic flow predictions. We propose WardropNet, a neural network that combines classical layers with a subsequent equilibrium layer: the first ones inform the latter by predicting the parameterization of the equilibrium problem's latency functions. Using supervised learning we minimize the difference between the actual traffic flow and the predicted output. We show how to leverage a Bregman divergence fitting the geometry of the equilibria, which allows for end-to-end learning. WardropNet outperforms pure learning-based approaches in predicting traffic equilibria for realistic and stylized traffic scenarios. On realistic scenarios, WardropNet improves on average for time-invariant predictions by up to 72\% and for time-variant predictions by up to 23\% over pure learning-based approaches.

Applications · Physics

Bharat Srikishan, Daniel O'Malley, Mohamed Mehana, Nicholas Lubbers, Nikhil Muralidhar

Modeling the evolution of physical systems is critical to many applications in science and engineering. As the evolution of these systems is governed by partial differential equations (PDEs), there are a number of computational simulations which resolve these systems with high accuracy. However, as these simulations incur high computational costs, they are infeasible to be employed for large-scale analysis. A popular alternative to simulators are neural network surrogates which are trained in a data-driven manner and are much more computationally efficient. However, these surrogate models suffer from high rollout error when used autoregressively, especially when confronted with training data paucity. Existing work proposes to improve surrogate rollout error by either including physical loss terms directly in the optimization of the model or incorporating computational simulators as `differentiable layers' in the neural network. Both of these approaches have their challenges, with physical loss functions suffering from slow convergence for stiff PDEs and simulator layers requiring gradients which are not always available, especially in legacy simulators. We propose the Hybrid PDE Predictor with Reinforcement Learning (HyPER) model: a model-agnostic, RL based, cost-aware model which combines a neural surrogate, RL decision model, and a physics simulator (with or without gradients) to reduce surrogate rollout error significantly. In addition to reducing in-distribution rollout error by **47%-78%**, HyPER learns an intelligent policy that is adaptable to changing physical conditions and resistant to noise corruption. Code available at https://github.com/scailab/HyPER.

Johannes von Oswald, Seijin Kobayashi, Yassir Akram, Angelika Steger

Randomization is a powerful tool that endows algorithms with remarkable properties. For instance, randomized algorithms excel in adversarial settings, often surpassing the worst-case performance of deterministic algorithms with large margins. Furthermore, their success probability can be amplified by simple strategies such as repetition and majority voting. In this paper, we enhance deep neural networks, in particular transformer models, with randomization. We demonstrate for the first time that randomized algorithms can be instilled in transformers through learning, in a purely data- and objective-driven manner. First, we analyze known adversarial objectives for which randomized algorithms offer a distinct advantage over deterministic ones. We then show that common optimization techniques, such as gradient descent or evolutionary strategies, can effectively learn transformer parameters that make use of the randomness provided to the model. To illustrate the broad applicability of randomization in empowering neural networks, we study three conceptual tasks: associative recall, graph coloring, and agents that explore grid worlds. In addition to demonstrating increased robustness against oblivious adversaries through learned randomization, our experiments reveal remarkable performance improvements due to the inherently random nature of the neural networks' computation and predictions.

Deep Learning · Algorithms

Haotian Ju, Hongyang Zhang, Dongyue Li

The training of over-parameterized neural networks has received much study in recent literature. An important consideration is the regularization of over-parameterized networks due to their highly nonconvex and nonlinear geometry. In this paper, we study noise injection algorithms, which can regularize the Hessian of the loss, leading to regions with flat loss surfaces. Specifically, by injecting isotropic Gaussian noise into the weight matrices of a neural network, we can obtain an approximately unbiased estimate of the trace of the Hessian. However, naively implementing the noise injection via adding noise to the weight matrices before backpropagation presents limited empirical improvements. To address this limitation, we design a two-point estimate of the Hessian penalty, which injects noise into the weight matrices along both positive and negative directions of the random noise. In particular, this two-point estimate eliminates the variance of the first-order Taylor's expansion term on the Hessian. We show a PAC-Bayes generalization bound that depends on the trace of the Hessian (and the radius of the weight space), which can be measured from data. We conduct a detailed experimental study to validate our approach and show that it can effectively regularize the Hessian and improve generalization. First, our algorithm can outperform prior approaches on sharpness-reduced training, delivering up to a 2.4% test accuracy increase for fine-tuning ResNets on six image classification datasets. Moreover, the trace of the Hessian reduces by 15.8%, and the largest eigenvalue is reduced by 9.7% with our approach. We also find that the regularization of the Hessian can be combined with alternative regularization methods, such as weight decay and data augmentation, leading to stronger regularization. Second, our approach remains highly effective for improving generalization in pretraining multimodal CLIP models and chain-of-thought fine-tuning.

Deep Learning · Graph Neural Networks

Karish Grover, Haiyang Yu, Xiang song, Qi Zhu, Han Xie, Vassilis Ioannidis, Christos Faloutsos

Can integrating spectral and curvature signals unlock new potential in graph representation learning? Non-Euclidean geometries, particularly Riemannian manifolds such as hyperbolic (negative curvature) and spherical (positive curvature), offer powerful inductive biases for embedding complex graph structures like scale-free, hierarchical, and cyclic patterns. Meanwhile, spectral filtering excels at processing signal variations across graphs, making it effective in homophilic and heterophilic settings. Leveraging both can significantly enhance the learned representations. To this end, we propose Spectro-Riemannian Graph Neural Networks (CUSP) - the first graph representation learning paradigm that unifies both CUrvature (geometric) and SPectral insights. CUSP is a mixed-curvature spectral GNN that learns spectral filters to optimize node embeddings in products of constant curvature manifolds (hyperbolic, spherical, and Euclidean). Specifically, CUSP introduces three novel components: (a) Cusp Laplacian, an extension of the traditional graph Laplacian based on Ollivier-Ricci curvature, designed to capture the curvature signals better; (b) Cusp Filtering, which employs multiple Riemannian graph filters to obtain cues from various bands in the eigenspectrum; and (c) Cusp Pooling, a hierarchical attention mechanism combined with a curvature-based positional encoding to assess the relative importance of differently curved substructures in our graph. Empirical evaluation across eight homophilic and heterophilic datasets demonstrates the superiority of CUSP in node classification and link prediction tasks, with a gain of up to 5.3\% over state-of-the-art models.

Johannes von Oswald, Seijin Kobayashi, Yassir Akram, Angelika Steger

Randomization is a powerful tool that endows algorithms with remarkable properties. For instance, randomized algorithms excel in adversarial settings, often surpassing the worst-case performance of deterministic algorithms with large margins. Furthermore, their success probability can be amplified by simple strategies such as repetition and majority voting. In this paper, we enhance deep neural networks, in particular transformer models, with randomization. We demonstrate for the first time that randomized algorithms can be instilled in transformers through learning, in a purely data- and objective-driven manner. First, we analyze known adversarial objectives for which randomized algorithms offer a distinct advantage over deterministic ones. We then show that common optimization techniques, such as gradient descent or evolutionary strategies, can effectively learn transformer parameters that make use of the randomness provided to the model. To illustrate the broad applicability of randomization in empowering neural networks, we study three conceptual tasks: associative recall, graph coloring, and agents that explore grid worlds. In addition to demonstrating increased robustness against oblivious adversaries through learned randomization, our experiments reveal remarkable performance improvements due to the inherently random nature of the neural networks' computation and predictions.

Theory · Learning Theory

Nikolaos Tsilivis, Gal Vardi, Julia Kempe

We study the implicit bias of the family of steepest descent algorithms with infinitesimal learning rate, including gradient descent, sign gradient descent and coordinate descent, in deep homogeneous neural networks. We prove that an algorithm-dependent geometric margin increases during training and characterize the late-stage bias of the algorithms. In particular, we define a generalized notion of stationarity for optimization problems and show that the algorithms progressively reduce a (generalized) Bregman divergence, which quantifies proximity to such stationary points of a margin-maximization problem. We then experimentally zoom into the trajectories of neural networks optimized with various steepest descent algorithms, highlighting connections to the implicit bias of Adam.

Optimization · Optimization and Learning under Uncertainty

Ali Hasan, Haoming Yang, Yuting Ng, VAHID TAROKH

Regularizing neural networks is important for anticipating model behavior in regions of the data space that are not well represented. In this work, we propose a regularization technique for enforcing a level of smoothness in the mapping between the input space and the loss. We specify the level of regularity by requiring that the loss of the network satisfies an elliptic operator over the data domain. To do this, we modify the usual empirical risk minimization objective such that we instead minimize a new objective that satisfies an elliptic operator over points within the domain. This allows us to use existing theory on elliptic operators to anticipate the behavior of the error for points outside the training set. We propose a tractable computational method that approximates the behavior of the elliptic operator while being computationally efficient. Finally, we analyze the properties of the proposed regularization to understand the performance on common problems of distribution shift and group imbalance. Numerical experiments empirically confirm the promise of the proposed regularization technique.

Deep Learning · Robustness

Floris Holstege, Bram Wouters, Noud Giersbergen, Cees Diks

A distribution shift between the training and test data can severely harm performance of machine learning models. Importance weighting addresses this issue by assigning different weights to data points during training. We argue that existing heuristics for determining the weights are suboptimal, as they neglect the increase of the variance of the estimated model due to the limited sample size of the training data. We interpret the optimal weights in terms of a bias-variance trade-off, and propose a bi-level optimization procedure in which the weights and model parameters are optimized simultaneously. We apply this framework to existing importance weighting techniques for last-layer retraining of deep neural networks in the presence of sub-population shifts and show empirically that optimizing weights significantly improves generalization performance.

Applications · Physics

Yi Xiao, Qilong Jia, Kun Chen, LEI BAI, Wei Xue

Data assimilation (DA) is an essential statistical technique for generating accurate estimates of a physical system's states by combining prior model predictions with observational data, especially in the realm of weather forecasting. Effectively modeling the prior distribution while adapting to diverse observational sources presents significant challenges for both traditional and neural network-based DA algorithms. This paper introduces VAE-Var, a novel neural network-based data assimilation algorithm aimed at 1) enhancing accuracy by capturing the non-Gaussian characteristics of the conditional background distribution $p(\mathbf{x}|\mathbf{x}_b)$, and 2) efficiently assimilating real-world observational data. VAE-Var utilizes a variational autoencoder to learn the background error distribution, with its decoder creating a variational cost function to optimize the analysis states. The advantages of VAE-Var include: 1) it maintains the framework of traditional variational assimilation, enabling it to accommodate various observation operators, particularly irregular observations; 2) it lessens the dependence on expert knowledge for constructing the background distribution, allowing for improved modeling of non-Gaussian structures; and 3) experimental results indicate that, when applied to the FengWu weather forecasting model, VAE-Var outperforms DiffDA and two traditional algorithms (interpolation and 3DVar) in terms of assimilation accuracy in sparse observational contexts, and is capable of assimilating real-world GDAS prepbufr observations over a year.

Deep Learning · Algorithms

Korbinian Pöppel, Maximilian Beck, Sepp Hochreiter

While Transformers and other sequence-parallelizable neural network architectures seem like the current state of the art in sequence modeling, they specifically lack state-tracking capabilities. These are important for time-series tasks and logical reasoning. Traditional RNNs like LSTMs and GRUs, as well as modern variants like sLSTM do have these capabilities at the cost of strictly sequential processing. While this is often seen as a strong limitation, we show how fast these networks can get with our hardware-optimization FlashRNN in Triton and CUDA, optimizing kernels to the register level on modern GPUs. We extend traditional RNNs with a parallelization variant that processes multiple RNNs of smaller hidden state in parallel, similar to the head-wise processing in Transformers. To enable flexibility on different GPU variants, we introduce a new optimization framework for hardware-internal cache sizes, memory and compute handling. It models the hardware in a setting using polyhedral-like constraints, including the notion of divisibility. This speeds up the solution process in our ConstrINT library for general integer constraint satisfaction problems (integer CSPs).We show that our kernels can achieve 50x speed-ups over a vanilla PyTorch implementation and allow 40x larger hidden sizes compared to our Triton implementation. We have open-sourced our kernels and the optimization library to boost research in the direction of state-tracking enabled RNNs and sequence modeling here: https://github.com/NX-AI/flashrnn

Applications · Physics

Shuhao Cao, Francesco Brarda, Ruipeng Li, Yuanzhe Xi

Recent advancements in operator-type neural networks have shown promising results in approximating the solutions of spatiotemporal Partial Differential Equations (PDEs). However, these neural networks often entail considerable training expenses, and may not always achieve the desired accuracy required in many scientific and engineering disciplines. Recent advancements in operator-type neural networks have shown promising results in approximating the solutions of spatiotemporal Partial Differential Equations (PDEs). However, these neural networks often entail considerable training expenses, and may not always achieve the desired accuracy required in many scientific and engineering disciplines. In this paper, we propose a new learning framework to address these issues. A new spatiotemporal adaptation is proposed to generalize any Fourier Neural Operator (FNO) variant to learn maps between Bochner spaces, which can perform an arbitrary-length temporal super-resolution for the first time. To better exploit this capacity, a new paradigm is proposed to refine the commonly adopted end-to-end neural operator training and evaluations with the help from the wisdom from traditional numerical PDE theory and techniques. Specifically, in the learning problems for the turbulent flow modeled by the Navier-Stokes Equations (NSE), the proposed paradigm trains an FNO only for a few epochs. Then, only the newly proposed spatiotemporal spectral convolution layer is fine-tuned without the frequency truncation. The spectral fine-tuning loss function uses a negative Sobolev norm for the first time in operator learning, defined through a reliable functional-type a posteriori error estimator whose evaluation is exact thanks to the Parseval identity. Moreover, unlike the difficult nonconvex optimization problems in the end-to-end training, this fine-tuning loss is convex. Numerical experiments on commonly used NSE benchmarks demonstrate significant improvements in both computational efficiency and accuracy, compared to end-to-end evaluation and traditional numerical PDE solvers under certain conditions. The source code is publicly available at https://github.com/scaomath/torch-cfd.

Probabilistic Methods · Monte Carlo and Sampling Methods

Emanuel Sommer, Jakob Robnik, Giorgi Nozadze, Uros Seljak, David Rügamer

Despite recent advances, sampling-based inference for Bayesian Neural Networks (BNNs) remains a significant challenge in probabilistic deep learning. While sampling-based approaches do not require a variational distribution assumption, current state-of-the-art samplers still struggle to navigate the complex and highly multimodal posteriors of BNNs. As a consequence, sampling still requires considerably longer inference times than non-Bayesian methods even for small neural networks, despite recent advances in making software implementations more efficient. Besides the difficulty of finding high-probability regions, the time until samplers provide sufficient exploration of these areas remains unpredictable. To tackle these challenges, we introduce an ensembling approach that leverages strategies from optimization and a recently proposed sampler called Microcanonical Langevin Monte Carlo (MCLMC) for efficient, robust and predictable sampling performance. Compared to approaches based on the state-of-the-art No-U-Turn Sampler, our approach delivers substantial speedups up to an order of magnitude, while maintaining or improving predictive performance and uncertainty quantification across diverse tasks and data modalities. The suggested Microcanonical Langevin Ensembles and modifications to MCLMC additionally enhance the method's predictability in resource requirements, facilitating easier parallelization. All in all, the proposed method offers a promising direction for practical, scalable inference for BNNs.

Deep Learning · Robustness

Bhaskar Mukhoty, Hilal AlQuabeh, Bin Gu

Rate-encoded spiking neural networks (SNNs) are known to offer superior adversarial robustness compared to direct-encoded SNNs but have relatively poor generalization on clean input. While the latter offers good generalization on clean input it suffers poor adversarial robustness under standard training. A key reason for this difference is the input noise introduced by the rate encoding, which encodes a pixel intensity with $T$ independent Bernoulli samples. To improve the generalization of rate-encoded SNNs, we propose the *signed rate encoding* (sRATE) that allows mean centering of the input and helps reduce the randomness introduced by the encoding, resulting in improved clean accuracy. In contrast to rate encoding, where input restricted to $[0,1]^d$ is encoded in $\\{0,1\\}^{d\times T}$, the signed rate encoding allows input in $[-1,1]^d$ to be encoded with spikes in $\\{-1,0,1\\}^{d\times T}$, where positive (negative) inputs are encoded with positive (negative) spikes. We further construct efficient \textit{Sparse Encoding Attack} (SEA) on standard and signed rate encoded input, which performs $l_0$-norm restricted adversarial attack in the discrete encoding space. We prove the theoretical optimality of the attack under the first-order approximation of the loss and compare it empirically with the existing attacks on the input space. Adversarial training performed with SEA, under signed rate encoding, offers superior adversarial robustness to the existing attacks and itself. Experiments conducted on standard datasets show the effectiveness of sign rate encoding in improving accuracy across all settings including adversarial robustness. The code is available at https://github.com/BhaskarMukhoty/SignedRateEncoding

Alexander Atanasov, Alexandru Meterez, James Simon, Cengiz Pehlevan

We consider neural networks (NNs) where the final layer is down-scaled by a fixed hyperparameter $\gamma$. Recent work has identified $\gamma$ as controlling the strength of feature learning.As $\gamma$ increases, network evolution changes from "lazy" kernel dynamics to "rich" feature-learning dynamics, with a host of associated benefits including improved performance on common tasks.In this work, we conduct a thorough empirical investigation of the effect of scaling $\gamma$ across a variety of models and datasets in the online training setting.We first examine the interaction of $\gamma$ with the learning rate $\eta$, identifying several scaling regimes in the $\gamma$-$\eta$ plane which we explain theoretically using a simple model.We find that the optimal learning rate $\eta^*$ scales non-trivially with $\gamma$. In particular, $\eta^* \propto \gamma^2$ when $\gamma \ll 1$ and $\eta^* \propto \gamma^{2/L}$ when $\gamma \gg 1$ for a feed-forward network of depth $L$.Using this optimal learning rate scaling, we proceed with an empirical study of the under-explored ``ultra-rich'' $\gamma \gg 1$ regime.We find that networks in this regime display characteristic loss curves, starting with a long plateau followed by a drop-off, sometimes followed by one or more additional staircase steps.We find networks of different large $\gamma$ values optimize along similar trajectories up to a reparameterization of time.We further find that optimal online performance is often found at large $\gamma$ and could be missed if this hyperparameter is not tuned.Our findings indicate that analytical study of the large-$\gamma$ limit may yield useful insights into the dynamics of representation learning in performant models.