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Probabilistic Methods · Bayesian Models and Methods

Ola Rønning, Eric Nalisnick, Christophe Ley, Padhraic Smyth, Thomas Hamelryck

Stein variational gradient descent (SVGD) (Liu & Wang, 2016) performs approximate Bayesian inference by representing the posterior with a set of particles.However, SVGD suffers from variance collapse, i.e. poor predictions due to underestimating uncertainty (Ba et al., 2021), even for moderately-dimensional modelssuch as small Bayesian neural networks (BNNs). To address this issue, we generalize SVGD by letting each particle parameterize a component distribution ina mixture model. Our method, Stein Mixture Inference (SMI), optimizes a lowerbound to the evidence (ELBO) and introduces user-specified guides parameterizedby particles. SMI extends the Nonlinear SVGD framework (Wang & Liu, 2019) tothe case of variational Bayes. SMI effectively avoids variance collapse, judging bya previously described test developed for this purpose, and performs well on standard data sets. In addition, SMI requires considerably fewer particles than SVGDto accurately estimate uncertainty for small BNNs. The synergistic combination ofNSVGD, ELBO optimization and user-specified guides establishes a promisingapproach towards variational Bayesian inference in the case of tall and wide data.

Optimization · Large Scale, Parallel and Distributed

Zesen Wang, Jiaojiao Zhang, Xuyang Wu, Mikael Johansson

Decentralized training of deep neural networks has attracted significant attention for its theoretically superior scalability compared to synchronous data-parallel methods like All-Reduce. However, realizing this potential in multi-node training is challenging due to the complex design space that involves communication topologies, computation patterns, and optimization algorithms. This paper identifies three key factors that can lead to speedups over All-Reduce training and constructs a runtime model to determine when and how decentralization can shorten the per-iteration runtimes. To support the decentralized training of transformer-based models, we introduce a decentralized Adam algorithm that overlaps communications with computations, prove its convergence, and propose an accumulation technique to mitigate the high variance caused by small local batch sizes. We deploy our solution in clusters with up to 64 GPUs, demonstrating its practical advantages in both runtime and generalization performance under a fixed iteration budget.The experiment code is open-source at [https://github.com/WangZesen/Decentralized-Training-Exp](https://github.com/WangZesen/Decentralized-Training-Exp), and the extension code is open-source at [https://github.com/WangZesen/Decent-DP](https://github.com/WangZesen/Decent-DP).

Theory · Learning Theory

Andreas C. Schneider, Valentin Neuhaus, David Ehrlich, Abdullah Makkeh, Alexander S Ecker, Viola Priesemann, Michael Wibral

In modern deep neural networks, the learning dynamics of individual neurons are often obscure, as the networks are trained via global optimization. Conversely, biological systems build on self-organized, local learning, achieving robustness and efficiency with limited global information. Here, we show how self-organization between individual artificial neurons can be achieved by designing abstract bio-inspired local learning goals. These goals are parameterized using a recent extension of information theory, Partial Information Decomposition (PID), which decomposes the information that a set of information sources holds about an outcome into unique, redundant and synergistic contributions. Our framework enables neurons to locally shape the integration of information from various input classes, i.e., feedforward, feedback, and lateral, by selecting which of the three inputs should contribute uniquely, redundantly or synergistically to the output. This selection is expressed as a weighted sum of PID terms, which, for a given problem, can be directly derived from intuitive reasoning or via numerical optimization, offering a window into understanding task-relevant local information processing. Achieving neuron-level interpretability while enabling strong performance using local learning, our work advances a principled information-theoretic foundation for local learning strategies.

Theory · Learning Theory

Andreas C. Schneider, Valentin Neuhaus, David Ehrlich, Abdullah Makkeh, Alexander S Ecker, Viola Priesemann, Michael Wibral

In modern deep neural networks, the learning dynamics of individual neurons are often obscure, as the networks are trained via global optimization. Conversely, biological systems build on self-organized, local learning, achieving robustness and efficiency with limited global information. Here, we show how self-organization between individual artificial neurons can be achieved by designing abstract bio-inspired local learning goals. These goals are parameterized using a recent extension of information theory, Partial Information Decomposition (PID), which decomposes the information that a set of information sources holds about an outcome into unique, redundant and synergistic contributions. Our framework enables neurons to locally shape the integration of information from various input classes, i.e., feedforward, feedback, and lateral, by selecting which of the three inputs should contribute uniquely, redundantly or synergistically to the output. This selection is expressed as a weighted sum of PID terms, which, for a given problem, can be directly derived from intuitive reasoning or via numerical optimization, offering a window into understanding task-relevant local information processing. Achieving neuron-level interpretability while enabling strong performance using local learning, our work advances a principled information-theoretic foundation for local learning strategies.

Theory · Optimization

Lichuan Xiang, Quan Nguyen-Tri, Lan-Cuong Nguyen, Hoang Pham, Khoat Than, Long Tran-Thanh, Hongkai Wen

Pruning at Initialization (PaI) is a technique in neural network optimization characterized by the proactive elimination of weights before the network's training on designated tasks. This innovative strategy potentially reduces the costs for training and inference, significantly advancing computational efficiency. A key factor leading to PaI's effectiveness is that it considers the saliency of weights in an untrained network, and prioritizes the trainability and optimization potential of the pruned subnetworks. Recent methods can effectively prevent the formation of hard-to-optimize networks, e.g. through iterative adjustments at each network layer. However, this way often results in large-scale discrete optimization problems, which could make PaI further challenging. This paper introduces a novel method, called DPaI, that involves a differentiable optimization of the pruning mask. DPaI adopts a dynamic and adaptable pruning process, allowing easier optimization processes and better solutions. More importantly, our differentiable formulation enables readily use of the existing rich body of efficient gradient-based methods for PaI. Our empirical results demonstrate that DPaI significantly outperforms current state-of-the-art PaI methods on various architectures, such as Convolutional Neural Networks and Vision-Transformers. Code is available at https://github.com/QuanNguyen-Tri/DPaI.git

Optimization · Non-Convex

Karthik Prakhya, Tolga Birdal, Alp Yurtsever

Solving non-convex, NP-hard optimization problems is crucial for training machine learning models, including neural networks. However, non-convexity often leads to black-box machine learning models with unclear inner workings. While convex formulations have been used for verifying neural network robustness, their application to training neural networks remains less explored. In response to this challenge, we reformulate the problem of training infinite-width two-layer ReLU networks as a convex completely positive program in a finite-dimensional (lifted) space. Despite the convexity, solving this problem remains NP-hard due to the complete positivity constraint. To overcome this challenge, we introduce a semidefinite relaxation that can be solved in polynomial time. We then experimentally evaluate the tightness of this relaxation, demonstrating its competitive performance in test accuracy across a range of classification tasks.

Optimization · Learning for Optimization

Sijia Zhang, Shuli Zeng, Shaoang Li, Feng Wu, Xiangyang Li

Branch-and-bound methods are pivotal in solving Mixed Integer Linear Programming (MILP), where the challenge of node selection arises, necessitating the prioritization of different regions of the space for subsequent exploration. While machine learning techniques have been proposed to address this, two crucial problems concerning \textbf{(P1)} how to sufficiently extract features from the branch-and-bound tree, and \textbf{(P2)} how to assess the node quality comprehensively based on the features remain open. To tackle these challenges, we propose to tackle the node selection problem employing a novel Tripartite graph representation and Reinforcement learning with a Graph Neural Network model (TRGNN). The tripartite graph is theoretically proved to encompass sufficient information for tree representation in information theory. We learn node selection via reinforcement learning for learning delay rewards and give more comprehensive node metrics. Experiments show that TRGNN significantly improves the efficiency of solving MILPs compared to human-designed and learning-based node selection methods on both synthetic and large-scale real-world MILPs. Moreover, experiments demonstrate that TRGNN well generalizes to MILPs that are significantly larger than those seen during training.

Deep Learning · Robustness

Jianting Yang, Srecko Durasinovic, Jean Bernard Lasserre, Victor Magron, Jun ZHAO

This paper explores methods for verifying the properties of Binary Neural Networks (BNNs), focusing on robustness against adversarial attacks. Despite their lower computational and memory needs, BNNs, like their full-precision counterparts, are also sensitive to input perturbations. Established methods for solving this problem are predominantly based on Satisfiability Modulo Theories and Mixed-Integer Linear Programming techniques, which are characterized by NP complexity and often face scalability issues.We introduce an alternative approach using Semidefinite Programming relaxations derived from sparse Polynomial Optimization. Our approach, compatible with continuous input space, not only mitigates numerical issues associated with floating-point calculations but also enhances verification scalability through the strategic use of tighter first-order semidefinite relaxations. We demonstrate the effectiveness of our method in verifying robustness against both $\||.|\|_\infty$ and $\||.|\|_2$-based adversarial attacks.

Social Aspects · Accountability, Transparency and Interpretability

Vinitra Swamy, Syrielle Montariol, Julian Blackwell, Jibril Frej, Martin Jaggi, Tanja Käser

In human-centric settings like education or healthcare, model accuracy and model explainability are key factors for user adoption. Towards these two goals, intrinsically interpretable deep learning models have gained popularity, focusing on accurate predictions alongside faithful explanations. However, there exists a gap in the human-centeredness of these approaches, which often produce nuanced and complex explanations that are not easily actionable for downstream users. We present InterpretCC (interpretable conditional computation), a family of intrinsically interpretable neural networks at a unique point in the design space that optimizes for ease of human understanding and explanation faithfulness, while maintaining comparable performance to state-of-the-art models. InterpretCC achieves this through adaptive sparse activation of features before prediction, allowing the model to use a different, minimal set of features for each instance. We extend this idea into an interpretable, global mixture-of-experts (MoE) model that allows users to specify topics of interest, discretely separates the feature space for each data point into topical subnetworks, and adaptively and sparsely activates these topical subnetworks for prediction. We apply InterpretCC for text, time series and tabular data across several real-world datasets, demonstrating comparable performance with non-interpretable baselines and outperforming intrinsically interpretable baselines. Through a user study involving 56 teachers, InterpretCC explanations are found to have higher actionability and usefulness over other intrinsically interpretable approaches.

Deep Learning · Generative Models and Autoencoders

Vinh Tong, Trung-Dung Hoang, Anji Liu, Guy Van den Broeck, Mathias Niepert

Diffusion Probabilistic Models (DPMs) are generative models showing competitive performance in various domains, including image synthesis and 3D point cloud generation. Sampling from pre-trained DPMs involves multiple neural function evaluations (NFEs) to transform Gaussian noise samples into images, resulting in higher computational costs compared to single-step generative models such as GANs or VAEs. Therefore, reducing the number of NFEs while preserving generation quality is crucial. To address this, we propose LD3, a lightweight framework designed to learn the optimal time discretization for sampling. LD3 can be combined with various samplers and consistently improves generation quality without having to retrain resource-intensive neural networks. We demonstrate analytically and empirically that LD3 improves sampling efficiency with much less computational overhead. We evaluate our method with extensive experiments on 7 pre-trained models, covering unconditional and conditional sampling in both pixel-space and latent-space DPMs. We achieve FIDs of 2.38 (10 NFE), and 2.27 (10 NFE) on unconditional CIFAR10 and AFHQv2 in 5-10 minutes of training. LD3 offers an efficient approach to sampling from pre-trained diffusion models. Code is available at https://github.com/vinhsuhi/LD3.

Deep Learning · Generative Models and Autoencoders

Vinh Tong, Trung-Dung Hoang, Anji Liu, Guy Van den Broeck, Mathias Niepert

Diffusion Probabilistic Models (DPMs) are generative models showing competitive performance in various domains, including image synthesis and 3D point cloud generation. Sampling from pre-trained DPMs involves multiple neural function evaluations (NFEs) to transform Gaussian noise samples into images, resulting in higher computational costs compared to single-step generative models such as GANs or VAEs. Therefore, reducing the number of NFEs while preserving generation quality is crucial. To address this, we propose LD3, a lightweight framework designed to learn the optimal time discretization for sampling. LD3 can be combined with various samplers and consistently improves generation quality without having to retrain resource-intensive neural networks. We demonstrate analytically and empirically that LD3 improves sampling efficiency with much less computational overhead. We evaluate our method with extensive experiments on 7 pre-trained models, covering unconditional and conditional sampling in both pixel-space and latent-space DPMs. We achieve FIDs of 2.38 (10 NFE), and 2.27 (10 NFE) on unconditional CIFAR10 and AFHQv2 in 5-10 minutes of training. LD3 offers an efficient approach to sampling from pre-trained diffusion models. Code is available at https://github.com/vinhsuhi/LD3.

Optimization · Learning for Optimization

Hengzhe Zhang, Qi Chen, Bing XUE, Wolfgang Banzhaf, Mengjie Zhang

Symbolic regression is a key task in machine learning, aiming to discover mathematical expressions that best describe a dataset. While deep learning has increased interest in using neural networks for symbolic regression, many existing approaches rely on pre-trained models. These models require significant computational resources and struggle with regression tasks involving unseen functions and variables. A pre-training-free paradigm is needed to better integrate with search-based symbolic regression algorithms. To address these limitations, we propose a novel framework for symbolic regression that integrates evolutionary feature construction with a neural network, without the need for pre-training. Our approach adaptively generates symbolic trees that align with the desired semantics in real-time using a language model trained via online supervised learning, providing effective building blocks for feature construction. To mitigate hallucinations from the language model, we design a retrieval-augmented generation mechanism that explicitly leverages searched symbolic expressions. Additionally, we introduce a scale-invariant data augmentation technique that further improves the robustness and generalization of the model. Experimental results demonstrate that our framework achieves state-of-the-art accuracy across 25 regression algorithms and 120 regression tasks.

Miscellaneous Aspects of Machine Learning · Transfer, Multitask and Meta-learning

Rhea Sukthanker, Arber Zela, Benedikt Staffler, Samuel Dooley, Josif Grabocka, Frank Hutter

Pareto front profiling in multi-objective optimization (MOO), i.e., finding a diverse set of Pareto optimal solutions, is challenging, especially with expensive objectives that require training a neural network. Typically, in MOO for neural architecture search (NAS), we aim to balance performance and hardware metrics across devices. Prior NAS approaches simplify this task by incorporating hardware constraints into the objective function, but profiling the Pareto front necessitates a computationally expensive search for each constraint. In this work, we propose a novel NAS algorithm that encodes user preferences to trade-off performance and hardware metrics, yielding representative and diverse architectures across multiple devices in just a single search run. To this end, we parameterize the joint architectural distribution across devices and multiple objectives via a hypernetwork that can be conditioned on hardware features and preference vectors, enabling zero-shot transferability to new devices. Extensive experiments involving up to 19 hardware devices and 3 different objectives demonstrate the effectiveness and scalability of our method. Finally, we show that, without any additional costs, our method outperforms existing MOO NAS methods across a broad range of qualitatively different search spaces and datasets, including MobileNetV3 on ImageNet-1k, an encoder-decoder transformer space for machine translation and a decoder-only space for language modelling.

Optimization · Everything Else

Qiang Liu, Mengyu Chu, Nils Thuerey

The loss functions of many learning problems contain multiple additive terms that can disagree and yield conflicting update directions. For Physics-Informed Neural Networks (PINNs), loss terms on initial/boundary conditions and physics equations are particularly interesting as they are well-established as highly difficult tasks. To improve learning the challenging multi-objective task posed by PINNs, we propose the ConFIG method, which provides conflict-free updates by ensuring a positive dot product between the final update and each loss-specific gradient. It also maintains consistent optimization rates for all loss terms and dynamically adjusts gradient magnitudes based on conflict levels. We additionally leverage momentum to accelerate optimizations by alternating the back-propagation of different loss terms. We provide a mathematical proof showing the convergence of the ConFIG method, and it is evaluated across a range of challenging PINN scenarios. ConFIG consistently shows superior performance and runtime compared to baseline methods. We also test the proposed method in a classic multi-task benchmark, where the ConFIG method likewise exhibits a highly promising performance. Source code is available at https://tum-pbs.github.io/ConFIG

Theory · Optimization

Zeyuan Ma, Jiacheng Chen, Hongshu Guo, Yue-Jiao Gong

Recent research in Meta-Black-Box-Optimization (MetaBBO) have shown that meta-trained neural networks can effectively guide the design of black-box optimizers, significantly reducing the need for expert tuning and delivering robust performance across complex problem distributions. Despite their success, a paradox remains: MetaBBO still rely on human-crafted Exploratory Landscape Analysis features to inform the meta-level agent about the low-level optimization progress. To address the gap, this paper proposes Neural Exploratory Landscape Analysis (NeurELA), a novel framework that dynamically profiles landscape features through a two-stage, attention-based neural network, executed in an entirely end-to-end fashion. NeurELA is pre-trained over a variety of MetaBBO algorithms using a multi-task neuroevolution strategy. Extensive experiments show that NeurELA achieves consistently superior performance when integrated into different and even unseen MetaBBO tasks and can be efficiently fine-tuned for further performance boost. This advancement marks a pivotal step in making MetaBBO algorithms more autonomous and broadly applicable. The source code of NeurELA can be accessed at https://anonymous.4open.science/r/Neur-ELA-303C.

Applications · Physics

Paul Garnier, Vincent Lannelongue, Jonathan Viquerat, Elie Hachem

We introduce a novel masked pre-training technique for graph neural networks (GNNs) applied to computational fluid dynamics (CFD) problems. By randomly masking up to 40\% of input mesh nodes during pre-training, we force the model to learn robust representations of complex fluid dynamics. We pair this masking strategy with an asymmetric encoder-decoder architecture and gated multi-layer perceptrons to further enhance performance. The proposed method achieves state-of-the-art results on seven CFD datasets, including a new challenging dataset of 3D intracranial aneurysm simulations with over 250,000 nodes per mesh. Moreover, it significantly improves model performance and training efficiency across such diverse range of fluid simulation tasks. We demonstrate improvements of up to 60\% in long-term prediction accuracy compared to previous best models, while maintaining similar computational costs. Notably, our approach enables effective pre-training on multiple datasets simultaneously, significantly reducing the time and data required to achieve high performance on new tasks.Through extensive ablation studies, we provide insights into the optimal masking ratio, architectural choices, and training strategies.

Probabilistic Methods · Variational Inference

Hyungi Lee, Seungyoo Lee, Juho Lee

The success of deep learning requires large datasets and extensive training, which can create significant computational challenges. To address these challenges, pseudo-coresets, small learnable datasets that mimic the entire data, have been proposed. Bayesian Neural Networks, which offer predictive uncertainty and probabilistic interpretation for deep neural networks, also face issues with large-scale datasets due to their high-dimensional parameter space. Prior works on Bayesian Pseudo-Coresets (BPC) attempt to reduce the computational load for computing weight posterior distribution by a small number of pseudo-coresets but suffer from memory inefficiency during BPC training and sub-optimal results. To overcome these limitations, we propose Variational Bayesian Pseudo-Coreset (VBPC), a novel approach that utilizes variational inference to efficiently approximate the posterior distribution, reducing memory usage and computational costs while improving performance across benchmark datasets.

Qi Zhang, Peiyao Xiao, Shaofeng Zou, Kaiyi Ji

Multi-objective optimization (MOO) is receiving more attention in various fields such as multi-task learning. Recent works provide some effective algorithms with theoretical analysis but they are limited by the standard $L$-smooth or bounded-gradient assumptions, which typically do not hold for neural networks, such as Long short-term memory (LSTM) models and Transformers. In this paper, we study a more general and realistic class of generalized $\ell$-smooth loss functions, where $\ell$ is a general non-decreasing function of gradient norm. We revisit and analyze the fundamental multiple gradient descent algorithm (MGDA) and its stochastic version with double sampling for solving the generalized $\ell$-smooth MOO problems, which approximate the conflict-avoidant (CA) direction that maximizes the minimum improvement among objectives. We provide a comprehensive convergence analysis of these algorithms and show that they converge to an $\epsilon$-accurate Pareto stationary point with a guaranteed $\epsilon$-level average CA distance (i.e., the gap between the updating direction and the CA direction) over all iterations, where totally $\mathcal{O}(\epsilon^{-2})$ and $\mathcal{O}(\epsilon^{-4})$ samples are needed for deterministic and stochastic settings, respectively. We prove that they can also guarantee a tighter $\epsilon$-level CA distance in each iteration using more samples. Moreover, we analyze an efficient variant of MGDA named MGDA-FA using only $\mathcal{O}(1)$ time and space, while achieving the same performance guarantee as MGDA.

Deep Learning · Theory

Sungyoon Kim, Aaron Mishkin, Mert Pilanci

We discuss several aspects of the loss landscape of regularized neural networks: the structure of stationary points, connectivity of optimal solutions, path with non-increasing loss to arbitrary global optimum, and the nonuniqueness of optimal solutions, by casting the problem into an equivalent convex problem and considering its dual. Starting from two-layer neural networks with scalar output, we first characterize the solution set of the convex problem using its dual and further characterize all stationary points. With the characterization, we show that the topology of the global optima goes through a phase transition as the width of the network changes, and construct counterexamples where the problem may have a continuum of optimal solutions. Finally, we show that the solution set characterization and connectivity results can be extended to different architectures, including two layer vector-valued neural networks and parallel three-layer neural networks.

Deep Learning · Theory

Sungyoon Kim, Aaron Mishkin, Mert Pilanci

We discuss several aspects of the loss landscape of regularized neural networks: the structure of stationary points, connectivity of optimal solutions, path with non-increasing loss to arbitrary global optimum, and the nonuniqueness of optimal solutions, by casting the problem into an equivalent convex problem and considering its dual. Starting from two-layer neural networks with scalar output, we first characterize the solution set of the convex problem using its dual and further characterize all stationary points. With the characterization, we show that the topology of the global optima goes through a phase transition as the width of the network changes, and construct counterexamples where the problem may have a continuum of optimal solutions. Finally, we show that the solution set characterization and connectivity results can be extended to different architectures, including two layer vector-valued neural networks and parallel three-layer neural networks.