论文检索

Applications/Health

Jonas Schweisthal, Dennis Frauen, Valentyn Melnychuk, Stefan Feuerriegel

Decision-making in personalized medicine such as cancer therapy or critical care must often make choices for dosage combinations, i.e., multiple continuous treatments. Existing work for this task has modeled the effect of multiple treatments independently, while estimating the joint effect has received little attention but comes with non-trivial challenges. In this paper, we propose a novel method for reliable off-policy learning for dosage combinations. Our method proceeds along three steps: (1) We develop a tailored neural network that estimates the individualized dose-response function while accounting for the joint effect of multiple dependent dosages. (2) We estimate the generalized propensity score using conditional normalizing flows in order to detect regions with limited overlap in the shared covariate-treatment space. (3) We present a gradient-based learning algorithm to find the optimal, individualized dosage combinations. Here, we ensure reliable estimation of the policy value by avoiding regions with limited overlap. We finally perform an extensive evaluation of our method to show its effectiveness. To the best of our knowledge, ours is the first work to provide a method for reliable off-policy learning for optimal dosage combinations.

Deep Learning/Robustness

Boya Zhang, Weijian Luo, Zhihua Zhang

Adversarial attacks have the potential to mislead deep neural network classifiers by introducing slight perturbations. Developing algorithms that can mitigate the effects of these attacks is crucial for ensuring the safe use of artificial intelligence. Recent studies have suggested that score-based diffusion models are effective in adversarial defenses. However, existing diffusion-based defenses rely on the sequential simulation of the reversed stochastic differential equations of diffusion models, which are computationally inefficient and yield suboptimal results. In this paper, we introduce a novel adversarial defense scheme named ScoreOpt, which optimizes adversarial samples at test-time, towards original clean data in the direction guided by score-based priors. We conduct comprehensive experiments on multiple datasets, including CIFAR10, CIFAR100 and ImageNet. Our experimental results demonstrate that our approach outperforms existing adversarial defenses in terms of both robustness performance and inference speed.

Applications/Neuroscience, Cognitive Science

Théo Gnassounou, Rémi Flamary, Alexandre Gramfort

In many machine learning applications on signals and biomedical data, especially electroencephalogram (EEG), one major challenge is the variability of the data across subjects, sessions, and hardware devices. In this work, we propose a new method called Convolutional Monge Mapping Normalization ($\texttt{CMMN}$), which consists in filtering the signals in order to adapt their power spectrum density (PSD) to a Wasserstein barycenter estimated on training data. $\texttt{CMMN}$ relies on novel closed-form solutions for optimal transport mappings and barycenters and provides individual test time adaptation to new data without needing to retrain a prediction model. Numerical experiments on sleep EEG data show that $\texttt{CMMN}$ leads to significant and consistent performance gains independent from the neural network architecture when adapting between subjects, sessions, and even datasets collected with different hardware. Notably our performance gain is on par with much more numerically intensive Domain Adaptation (DA) methods and can be used in conjunction with those for even better performances.

Deep Learning/Graph Neural Networks

Yijian Qin, Xin Wang, Ziwei Zhang, Hong Chen, Wenwu Zhu

Graph neural architecture search (GraphNAS) has shown great potential for automatically designing graph neural architectures for graph related tasks. However, multi-task GraphNAS capable of handling multiple tasks simultaneously has been largely unexplored in literature, posing great challenges to capture the complex relations and influences among different tasks. To tackle this problem, we propose a novel multi-task graph neural architecture search with task-aware collaboration and curriculum (MTGC3), which is able to simultaneously discover optimal architectures for different tasks and learn the collaborative relationships among different tasks in a joint manner. Specifically, we design the layer-wise disentangled supernet capable of managing multiple architectures in a unified framework, which combines with our proposed soft task-collaborative module to learn the transferability relationships between tasks. We further develop the task-wise curriculum training strategy to improve the architecture search procedure via reweighing the influence of different tasks based on task difficulties. Extensive experiments show that our proposed MTGC3 model achieves state-of-the-art performance against several baselines in multi-task scenarios, demonstrating its ability to discover effective architectures and capture the collaborative relationships for multiple tasks.

Deep Learning/Generative Models and Autoencoders

Haotian Xue, Alexandre Araujo, Bin Hu, Yongxin Chen

Neural networks are known to be susceptible to adversarial samples: small variations of natural examples crafted to deliberatelymislead the models. While they can be easily generated using gradient-based techniques in digital and physical scenarios, they often differ greatly from the actual data distribution of natural images, resulting in a trade-off between strength and stealthiness. In this paper, we propose a novel framework dubbed Diffusion-Based Projected Gradient Descent (Diff-PGD) for generating realistic adversarial samples. By exploiting a gradient guided by a diffusion model, Diff-PGD ensures that adversarial samples remain close to the original data distribution while maintaining their effectiveness. Moreover, our framework can be easily customized for specific tasks such as digital attacks, physical-world attacks, and style-based attacks. Compared with existing methods for generating natural-style adversarial samples, our framework enables the separation of optimizing adversarial loss from other surrogate losses (e.g. content/smoothness/style loss), making it more stable and controllable. Finally, we demonstrate that the samples generated using Diff-PGD have better transferability and anti-purification power than traditional gradient-based methods.

Deep Learning/Algorithms

Tangyu Jiang, Haodi Wang, Rongfang Bie

Neural Architecture Search (NAS) is a promising paradigm in automatic architecture engineering. Zero-shot NAS can evaluate the network without training via some specific metrics called zero-cost proxies. Though effective, the existing zero-cost proxies either invoke at least one backpropagation or depend highly on the data and labels. To alleviate the above issues, in this paper, we first reveal how the Pearson correlation matrix of the feature maps impacts the convergence rate and the generalization capacity of an over-parameterized neural network. Enlightened by the theoretical analysis, we propose a novel zero-cost proxy called $\mathsf{MeCo}$, which requires only one random data for a single forward pass. We further propose an optimization approach $\mathsf{MeCo_{opt}}$ to improve the performance of our method. We design comprehensive experiments and extensively evaluate $\mathsf{MeCo}$ on multiple popular benchmarks. $\mathsf{MeCo}$ achieves the highest correlation with the ground truth (e.g., 0.89 on NATS-Bench-TSS with CIFAR-10) among all the state-of-the-art proxies, which is also fully independent of the data and labels. Moreover, we integrate $\mathsf{MeCo}$ with the existing generation method to comprise a complete NAS. The experimental results illustrate that $\mathsf{MeCo}$-based NAS can select the architecture with the highest accuracy and a low search cost. For instance, the best network searched by $\mathsf{MeCo}$-based NAS achieves 97.31% on CIFAR-10, which is 0.04% higher than the baselines under the same settings. Our code is available at https://github.com/HamsterMimi/MeCo

Deep Learning/Robustness

Xingjian Bai, Guangyi He, Yifan Jiang, Jan Obloj

Deep neural networks are known to be vulnerable to adversarial attacks (AA). For an image recognition task, this means that a small perturbation of the original can result in the image being misclassified. Design of such attacks as well as methods of adversarial training against them are subject of intense research. We re-cast the problem using techniques of Wasserstein distributionally robust optimization (DRO) and obtain novel contributions leveraging recent insights from DRO sensitivity analysis. We consider a set of distributional threat models. Unlike the traditional pointwise attacks, which assume a uniform bound on perturbation of each input data point, distributional threat models allow attackers to perturb inputs in a non-uniform way. We link these more general attacks with questions of out-of-sample performance and Knightian uncertainty. To evaluate the distributional robustness of neural networks, we propose a first-order AA algorithm and its multistep version. Our attack algorithms include Fast Gradient Sign Method (FGSM) and Projected Gradient Descent (PGD) as special cases. Furthermore, we provide a new asymptotic estimate of the adversarial accuracy against distributional threat models. The bound is fast to compute and first-order accurate, offering new insights even for the pointwise AA. It also naturally yields out-of-sample performance guarantees. We conduct numerical experiments on CIFAR-10, CIFAR-100, ImageNet datasets using DNNs on RobustBench to illustrate our theoretical results. Our code is available at https://github.com/JanObloj/W-DRO-Adversarial-Methods.

Deep Learning/Theory

Peter Súkeník, Marco Mondelli, Christoph Lampert

Neural collapse (NC) refers to the surprising structure of the last layer of deep neural networks in the terminal phase of gradient descent training. Recently, an increasing amount of experimental evidence has pointed to the propagation of NC to earlier layers of neural networks. However, while the NC in the last layer is well studied theoretically, much less is known about its multi-layered counterpart - deep neural collapse (DNC). In particular, existing work focuses either on linear layers or only on the last two layers at the price of an extra assumption. Our work fills this gap by generalizing the established analytical framework for NC - the unconstrained features model - to multiple non-linear layers. Our key technical contribution is to show that, in a deep unconstrained features model, the unique global optimum for binary classification exhibits all the properties typical of DNC. This explains the existing experimental evidence of DNC. We also empirically show that (i) by optimizing deep unconstrained features models via gradient descent, the resulting solution agrees well with our theory, and (ii) trained networks recover the unconstrained features suitable for the occurrence of DNC, thus supporting the validity of this modeling principle.

Social Aspects/Fairness, Equity, Justice and Safety

Qizhang Feng, Zhimeng (Stephen) Jiang, Ruiquan Li, Yicheng Wang, Na Zou, Jiang Bian, Xia Hu

As graph neural networks (GNNs) struggle with large-scale graphs due to high computational demands, data distillation for graph data promises to alleviate this issue by distilling a large real graph into a smaller distilled graph while maintaining comparable prediction performance for GNNs trained on both graphs. However, we observe that GNNs trained on distilled graphs may exhibit more severe group fairness problems than those trained on real graphs. Motivated by this observation, we propose \textit{fair graph distillation} (\Algnameabbr), an approach for generating small distilled \textit{fair and informative} graphs based on the graph distillation method. The challenge lies in the deficiency of sensitive attributes for nodes in the distilled graph, making most debiasing methods (e.g., regularization and adversarial debiasing) intractable for distilled graphs. We develop a simple yet effective bias metric, called coherence, for distilled graphs. Based on the proposed coherence metric, we introduce a framework for fair graph distillation using a bi-level optimization algorithm. Extensive experiments demonstrate that the proposed algorithm can achieve better prediction performance-fairness trade-offs across various datasets and GNN architectures.

Applications/Chemistry and Drug Discovery

Lars Holdijk, Yuanqi Du, Ferry Hooft, Priyank Jaini, Berend Ensing, Max Welling

We consider the problem of sampling transition paths between two given metastable states of a molecular system, eg. a folded and unfolded protein or products and reactants of a chemical reaction. Due to the existence of high energy barriers separating the states, these transition paths are unlikely to be sampled with standard Molecular Dynamics (MD) simulation. Traditional methods to augment MD with a bias potential to increase the probability of the transition rely on a dimensionality reduction step based on Collective Variables (CVs). Unfortunately, selecting appropriate CVs requires chemical intuition and traditional methods are therefore not always applicable to larger systems. Additionally, when incorrect CVs are used, the bias potential might not be minimal and bias the system along dimensions irrelevant to the transition. Showing a formal relation between the problem of sampling molecular transition paths, the Schrodinger bridge problem and stochastic optimal control with neural network policies, we propose a machine learning method for sampling said transitions. Unlike previous non-machine learning approaches our method, named PIPS, does not depend on CVs. We show that our method successful generates low energy transitions for Alanine Dipeptide as well as the larger Polyproline and Chignolin proteins.

Theory/Domain Adaptation and Transfer Learning

Yuyang Deng, Ilja Kuzborskij, Mehrdad Mahdavi

We consider a problem of learning a model from multiple sources with the goal to performwell on a new target distribution. Such problem arises inlearning with data collected from multiple sources (e.g. crowdsourcing) orlearning in distributed systems, where the data can be highly heterogeneous. Thegoal of learner is to mix these data sources in a target-distribution aware way andsimultaneously minimize the empirical risk on the mixed source. The literature has made some tangible advancements in establishingtheory of learning on mixture domain. However, there are still two unsolved problems. Firstly, how to estimate the optimal mixture of sources, given a target domain; Secondly, when there are numerous target domains, we have to solve empirical risk minimization for each target on possibly unique mixed source data , which is computationally expensive. In this paper we address both problems efficiently and with guarantees.We cast the first problem, mixture weight estimation as convex-nonconcave compositional minimax, and propose an efficient stochasticalgorithm with provable stationarity guarantees.Next, for the second problem, we identify that for certain regime,solving ERM for each target domain individually can be avoided, and instead parameters for a target optimalmodel can be viewed as a non-linear function ona space of the mixture coefficients.To this end, we show that in offline setting, a GD-trained overparameterized neural network can provably learn such function.Finally, we also consider an online setting and propose an label efficient online algorithm, which predicts parameters for new models given arbitrary sequence of mixing coefficients, while enjoying optimal regret.

Optimization/Large Scale, Parallel and Distributed

Ganyu Wang, Bin Gu, Qingsong Zhang, Xiang Li, Boyu Wang, Charles Ling

Vertical Federated Learning (VFL) is a collaborative machine learning paradigm that enables multiple participants to jointly train a model on their private data without sharing it.To make VFL practical, privacy security and communication efficiency should both be satisfied. Recent research has shown that Zero-Order Optimization (ZOO) in VFL can effectively conceal the internal information of the model without adding costly privacy protective add-ons, making it a promising approach for privacy and efficiency.However, there are still two key problems that have yet to be resolved. First, the convergence rate of ZOO-based VFL is significantly slower compared to gradient-based VFL, resulting in low efficiency in model training and more communication round, which hinders its application on large neural networks. Second, although ZOO-based VFL has demonstrated resistance to state-of-the-art (SOTA) attacks, its privacy guarantee lacks a theoretical explanation.To address these challenges, we propose a novel cascaded hybrid optimization approach that employs a zeroth-order (ZO) gradient on the most critical output layer of the clients, with other parts utilizing the first-order (FO) gradient. This approach preserves the privacy protection of ZOO while significantly enhancing convergence.Moreover, we theoretically prove that applying ZOO to the VFL is equivalent to adding Gaussian Mechanism to the gradient information, which offers an implicit differential privacy guarantee. Experimental results demonstrate that our proposed framework achieves similar utility as the Gaussian mechanism under the same privacy budget, while also having significantly lower communication costs compared with SOTA communication-efficient VFL frameworks.

Optimization/Sampling and Optimization

Zhengmian Hu, Heng Huang

This paper proposes a novel algorithm, Transformative Bayesian Learning (TansBL), which bridges the gap between empirical risk minimization (ERM) and Bayesian learning for neural networks. We compare ERM, which uses gradient descent to optimize, and Bayesian learning with importance sampling for their generalization and computational complexity. We derive the first algorithm-dependent PAC-Bayesian generalization bound for infinitely wide networks based on an exact KL divergence between the trained posterior distribution obtained by infinitesimal step size gradient descent and a Gaussian prior. Moreover, we show how to transform gradient-based optimization into importance sampling by incorporating a weight. While Bayesian learning has better generalization, it suffers from low sampling efficiency. Optimization methods, on the other hand, have good sampling efficiency but poor generalization. Our proposed algorithm TansBL enables a trade-off between generalization and sampling efficiency.

Applications

Jonathan Zedaka, Elisha Halperin, Evgeny Blaichman, Amit Berman

Recent years have witnessed a significant increase in the storage density of NAND flash memory, making it a critical component in modern electronic devices. However, with the rise in storage capacity comes an increased likelihood of errors in data storage and retrieval. The growing number of errors poses ongoing challenges for system designers and engineers, in terms of the characterization, modeling, and optimization of NAND-based systems. We present a novel approach for modeling and preventing errors by utilizing the capabilities of generative and unsupervised machine learning methods. As part of our research, we constructed and trained a neural modulator that translates information bits into programming operations on each memory cell in NAND devices. Our modulator, tailored explicitly for flash memory channels, provides a smart writing scheme that reduces programming errors as well as compensates for data degradation over time. Specifically, the modulator is based on an auto-encoder architecture with an additional channel model embedded between the encoder and the decoder. A conditional generative adversarial network (cGAN) was used to construct the channel model. Optimized for the end-of-life work-point, the learned memory system outperforms the prior art by up to 56\% in raw bit error rate (RBER) and extends the lifetime of the flash memory block by up to 25\%.

Deep Learning/Algorithms

Liliang Ren, Yang Liu, Shuohang Wang, Yichong Xu, Chenguang Zhu, Cheng Xiang Zhai

Recent hybrid models combining Linear State Space Models (SSMs) with self-attention mechanisms have demonstrated impressive results across a range of sequence modeling tasks. However, current approaches apply attention modules statically and uniformly to all elements in the input sequences, leading to sub-optimal quality-efficiency trade-offs. To address this limitation, we introduce Sparse Modular Activation (SMA), a general mechanism enabling neural networks to sparsely and dynamically activate sub-modules for sequence elements in a differentiable manner. Through allowing each element to skip non-activated sub-modules, SMA reduces computation and memory consumption of neural networks at both training and inference stages. To validate the effectiveness of SMA on sequence modeling, we design a novel neural architecture, SeqBoat, which employs SMA to sparsely activate a Gated Attention Unit (GAU) based on the state representations learned from an SSM. By constraining the GAU to only conduct local attention on the activated inputs, SeqBoat can achieve linear inference complexity with theoretically infinite attention span, and provide substantially better quality-efficiency trade-off than the chunking-based models. With experiments on a wide range of tasks, including long sequence modeling, speech classification and language modeling, SeqBoat brings new state-of-the-art results among hybrid models with linear complexity, and reveals the amount of attention needed for each task through the learned sparse activation patterns. Our code is publicly available at https://github.com/renll/SeqBoat.

Applications/Neuroscience, Cognitive Science

Rylan Schaeffer, Mikail Khona, Tzuhsuan Ma, Cristobal Eyzaguirre, Sanmi Koyejo, Ila Fiete

To solve the spatial problems of mapping, localization and navigation, the mammalian lineage has developed striking spatial representations. One important spatial representation is the Nobel-prize winning grid cells: neurons that represent self-location, a local and aperiodic quantity, with seemingly bizarre non-local and spatially periodic activity patterns of a few discrete periods. Why has the mammalian lineage learnt this peculiar grid representation? Mathematical analysis suggests that this multi-periodic representation has excellent properties as an algebraic code with high capacity and intrinsic error-correction, but to date, synthesis of multi-modular grid cells in deep recurrent neural networks remains absent. In this work, we begin by identifying key insights from four families of approaches to answering the grid cell question: dynamical systems, coding theory, function optimization and supervised deep learning. We then leverage our insights to propose a new approach that elegantly combines the strengths of all four approaches. Our approach is a self-supervised learning (SSL) framework - including data, data augmentations, loss functions and a network architecture - motivated from a normative perspective, with no access to supervised position information. Without making assumptions about internal or readout representations, we show that multiple grid cell modules can emerge in networks trained on our SSL framework and that the networks generalize significantly beyond their training distribution. This work contains insights for neuroscientists interested in the origins of grid cells as well as machine learning researchers interested in novel SSL frameworks.

Deep Learning/Graph Neural Networks

Shurui Gui, Meng Liu, Xiner Li, Youzhi Luo, Shuiwang Ji

We tackle the problem of graph out-of-distribution (OOD) generalization. Existing graph OOD algorithms either rely on restricted assumptions or fail to exploit environment information in training data. In this work, we propose to simultaneously incorporate label and environment causal independence (LECI) to fully make use of label and environment information, thereby addressing the challenges faced by prior methods on identifying causal and invariant subgraphs. We further develop an adversarial training strategy to jointly optimize these two properties for casual subgraph discovery with theoretical guarantees. Extensive experiments and analysis show that LECI significantly outperforms prior methods on both synthetic and real-world datasets, establishing LECI as a practical and effective solution for graph OOD generalization.

Optimization/Learning for Optimization

Yining Ma, Zhiguang Cao, Yeow Meng Chee

In this paper, we present Neural k-Opt (NeuOpt), a novel learning-to-search (L2S) solver for routing problems. It learns to perform flexible k-opt exchanges based on a tailored action factorization method and a customized recurrent dual-stream decoder. As a pioneering work to circumvent the pure feasibility masking scheme and enable the autonomous exploration of both feasible and infeasible regions, we then propose the Guided Infeasible Region Exploration (GIRE) scheme, which supplements the NeuOpt policy network with feasibility-related features and leverages reward shaping to steer reinforcement learning more effectively. Additionally, we equip NeuOpt with Dynamic Data Augmentation (D2A) for more diverse searches during inference. Extensive experiments on the Traveling Salesman Problem (TSP) and Capacitated Vehicle Routing Problem (CVRP) demonstrate that our NeuOpt not only significantly outstrips existing (masking-based) L2S solvers, but also showcases superiority over the learning-to-construct (L2C) and learning-to-predict (L2P) solvers. Notably, we offer fresh perspectives on how neural solvers can handle VRP constraints. Our code is available: https://github.com/yining043/NeuOpt.

Social Aspects/Privacy-preserving Statistics and Machine Learning

Ashwinkumar Badanidiyuru Varadaraja, Badih Ghazi, Pritish Kamath, Ravi Kumar, Ethan Leeman, Pasin Manurangsi, Avinash V Varadarajan, Chiyuan Zhang

We propose a new family of label randomizers for training _regression_ models under the constraint of label differential privacy (DP). In particular, we leverage the trade-offs between bias and variance to construct better label randomizers depending on a privately estimated prior distribution over the labels. We demonstrate that these randomizers achieve state-of-the-art privacy-utility trade-offs on several datasets, highlighting the importance of reducing bias when training neural networks with label DP. We also provide theoretical results shedding light on the structural properties of the optimal unbiased randomizers.

Applications/Physics

ruiyuan kang, Tingting Mu, Panagiotis Liatsis, Dimitrios Kyritsis

When deploying machine learning estimators in science and engineering (SAE) domains, it is critical to avoid failed estimations that can have disastrous consequences, e.g., in aero engine design. This work focuses on detecting and correcting failed state estimations before adopting them in SAE inverse problems, by utilizing simulations and performance metrics guided by physical laws. We suggest to flag a machine learning estimation when its physical model error exceeds a feasible threshold, and propose a novel approach, GEESE, to correct it through optimization, aiming at delivering both low error and high efficiency. The key designs of GEESE include (1) a hybrid surrogate error model to provide fast error estimations to reduce simulation cost and to enable gradient based backpropagation of error feedback, and (2) two generative models to approximate the probability distributions of the candidate states for simulating the exploitation and exploration behaviours. All three models are constructed as neural networks. GEESE is tested on three real-world SAE inverse problems and compared to a number of state-of-the-art optimization/search approaches. Results show that it fails the least number of times in terms of finding a feasible state correction, and requires physical evaluations less frequently in general.