Machine Learning (cs.LG)

Abstract: Despite significant advances in the field of deep learning in ap-plications to various areas, an explanation of the learning pro-cess of neural network models remains an important open ques-tion. The purpose of this paper is a comprehensive comparison and description of neural network architectures in terms of ge-ometry and topology. We focus on the internal representation of neural networks and on the dynamics of changes in the topology and geometry of a data manifold on different layers. In this paper, we use the concepts of topological data analysis (TDA) and persistent homological fractal dimension. We present a wide range of experiments with various datasets and configurations of convolutional neural network (CNNs) architectures and Transformers in CV and NLP tasks. Our work is a contribution to the development of the important field of explainable and interpretable AI within the framework of geometrical deep learning.

Abstract: Internet traffic volume estimation has a significant impact on the business policies of the ISP (Internet Service Provider) industry and business successions. Forecasting the internet traffic demand helps to shed light on the future traffic trend, which is often helpful for ISPs decision-making in network planning activities and investments. Besides, the capability to understand future trend contributes to managing regular and long-term operations. This study aims to predict the network traffic volume demand using deep sequence methods that incorporate Empirical Mode Decomposition (EMD) based noise reduction, Empirical rule based outlier detection, and $K$-Nearest Neighbour (KNN) based outlier mitigation. In contrast to the former studies, the proposed model does not rely on a particular EMD decomposed component called Intrinsic Mode Function (IMF) for signal denoising. In our proposed traffic prediction model, we used an average of all IMFs components for signal denoising. Moreover, the abnormal data points are replaced by $K$ nearest data points average, and the value for $K$ has been optimized based on the KNN regressor prediction error measured in Root Mean Squared Error (RMSE). Finally, we selected the best time-lagged feature subset for our prediction model based on AutoRegressive Integrated Moving Average (ARIMA) and Akaike Information Criterion (AIC) value. Our experiments are conducted on real-world internet traffic datasets from industry, and the proposed method is compared with various traditional deep sequence baseline models. Our results show that the proposed EMD-KNN integrated prediction models outperform comparative models.

Abstract: A dominating set of a graph $\mathcal{G=(V, E)}$ is a subset of vertices $S\subseteq\mathcal{V}$ such that every vertex $v\in \mathcal{V} \setminus S$ outside the dominating set is adjacent to a vertex $u\in S$ within the set. The minimum dominating set problem seeks to find a dominating set of minimum cardinality and is a well-established NP-hard combinatorial optimization problem. We propose a novel learning-based heuristic approach to compute solutions for the minimum dominating set problem using graph convolutional networks. We conduct an extensive experimental evaluation of the proposed method on a combination of randomly generated graphs and real-world graph datasets. Our results indicate that the proposed learning-based approach can outperform a classical greedy approximation algorithm. Furthermore, we demonstrate the generalization capability of the graph convolutional network across datasets and its ability to scale to graphs of higher order than those on which it was trained. Finally, we utilize the proposed learning-based heuristic in an iterative greedy algorithm, achieving state-of-the-art performance in the computation of dominating sets.

Abstract: Prompt-tuning is an emerging strategy to adapt large language models (LLM) to downstream tasks by learning a (soft-)prompt parameter from data. Despite its success in LLMs, there is limited theoretical understanding of the power of prompt-tuning and the role of the attention mechanism in prompting. In this work, we explore prompt-tuning for one-layer attention architectures and study contextual mixture-models where each input token belongs to a context-relevant or -irrelevant set. We isolate the role of prompt-tuning through a self-contained prompt-attention model. Our contributions are as follows: (1) We show that softmax-prompt-attention is provably more expressive than softmax-self-attention and linear-prompt-attention under our contextual data model. (2) We analyze the initial trajectory of gradient descent and show that it learns the prompt and prediction head with near-optimal sample complexity and demonstrate how prompt can provably attend to sparse context-relevant tokens. (3) Assuming a known prompt but an unknown prediction head, we characterize the exact finite sample performance of prompt-attention which reveals the fundamental performance limits and the precise benefit of the context information. We also provide experiments that verify our theoretical insights on real datasets and demonstrate how prompt-tuning enables the model to attend to context-relevant information.

Abstract: Large language models of code (Code-LLMs) have recently brought tremendous advances to code completion, a fundamental feature of programming assistance and code intelligence. However, most existing works ignore the possible presence of bugs in the code context for generation, which are inevitable in software development. Therefore, we introduce and study the buggy-code completion problem, inspired by the realistic scenario of real-time code suggestion where the code context contains potential bugs -- anti-patterns that can become bugs in the completed program. To systematically study the task, we introduce two datasets: one with synthetic bugs derived from semantics-altering operator changes (buggy-HumanEval) and one with realistic bugs derived from user submissions to coding problems (buggy-FixEval). We find that the presence of potential bugs significantly degrades the generation performance of the high-performing Code-LLMs. For instance, the passing rates of CodeGen-2B-mono on test cases of buggy-HumanEval drop more than 50% given a single potential bug in the context. Finally, we investigate several post-hoc methods for mitigating the adverse effect of potential bugs and find that there remains a large gap in post-mitigation performance.

Abstract: Recent studies empirically demonstrate the positive relationship between the transferability of neural networks and the within-class variation of the last layer features. The recently discovered Neural Collapse (NC) phenomenon provides a new perspective of understanding such last layer geometry of neural networks. In this paper, we propose a novel metric, named Variability Collapse Index (VCI), to quantify the variability collapse phenomenon in the NC paradigm. The VCI metric is well-motivated and intrinsically related to the linear probing loss on the last layer features. Moreover, it enjoys desired theoretical and empirical properties, including invariance under invertible linear transformations and numerical stability, that distinguishes it from previous metrics. Our experiments verify that VCI is indicative of the variability collapse and the transferability of pretrained neural networks.

Abstract: Graph neural networks (GNNs), in general, are built on the assumption of a static set of features characterizing each node in a graph. This assumption is often violated in practice. Existing methods partly address this issue through feature imputation. However, these techniques (i) assume uniformity of feature set across nodes, (ii) are transductive by nature, and (iii) fail to work when features are added or removed over time. In this work, we address these limitations through a novel GNN framework called GRAFENNE. GRAFENNE performs a novel allotropic transformation on the original graph, wherein the nodes and features are decoupled through a bipartite encoding. Through a carefully chosen message passing framework on the allotropic transformation, we make the model parameter size independent of the number of features and thereby inductive to both unseen nodes and features. We prove that GRAFENNE is at least as expressive as any of the existing message-passing GNNs in terms of Weisfeiler-Leman tests, and therefore, the additional inductivity to unseen features does not come at the cost of expressivity. In addition, as demonstrated over four real-world graphs, GRAFENNE empowers the underlying GNN with high empirical efficacy and the ability to learn in continual fashion over streaming feature sets.

Abstract: We present Semantic Interpreter, a natural language-friendly AI system for productivity software such as Microsoft Office that leverages large language models (LLMs) to execute user intent across application features. While LLMs are excellent at understanding user intent expressed as natural language, they are not sufficient for fulfilling application-specific user intent that requires more than text-to-text transformations. We therefore introduce the Office Domain Specific Language (ODSL), a concise, high-level language specialized for performing actions in and interacting with entities in Office applications. Semantic Interpreter leverages an Analysis-Retrieval prompt construction method with LLMs for program synthesis, translating natural language user utterances to ODSL programs that can be transpiled to application APIs and then executed. We focus our discussion primarily on a research exploration for Microsoft PowerPoint.

Abstract: Deep graph generative modeling has gained enormous attraction in recent years due to its impressive ability to directly learn the underlying hidden graph distribution. Despite their initial success, these techniques, like much of the existing deep generative methods, require a large number of training samples to learn a good model. Unfortunately, large number of training samples may not always be available in scenarios such as drug discovery for rare diseases. At the same time, recent advances in few-shot learning have opened door to applications where available training data is limited. In this work, we introduce the hitherto unexplored paradigm of few-shot graph generative modeling. Towards this, we develop GSHOT, a meta-learning based framework for few-shot labeled graph generative modeling. GSHOT learns to transfer meta-knowledge from similar auxiliary graph datasets. Utilizing these prior experiences, GSHOT quickly adapts to an unseen graph dataset through self-paced fine-tuning. Through extensive experiments on datasets from diverse domains having limited training samples, we establish that GSHOT generates graphs of superior fidelity compared to existing baselines.

Abstract: Graph contrastive learning (GCL), as a self-supervised learning method, can solve the problem of annotated data scarcity. It mines explicit features in unannotated graphs to generate favorable graph representations for downstream tasks. Most existing GCL methods focus on the design of graph augmentation strategies and mutual information estimation operations. Graph augmentation produces augmented views by graph perturbations. These views preserve a locally similar structure and exploit explicit features. However, these methods have not considered the interaction existing in subgraphs. To explore the impact of substructure interactions on graph representations, we propose a novel framework called subgraph network-based contrastive learning (SGNCL). SGNCL applies a subgraph network generation strategy to produce augmented views. This strategy converts the original graph into an Edge-to-Node mapping network with both topological and attribute features. The single-shot augmented view is a first-order subgraph network that mines the interaction between nodes, node-edge, and edges. In addition, we also investigate the impact of the second-order subgraph augmentation on mining graph structure interactions, and further, propose a contrastive objective that fuses the first-order and second-order subgraph information. We compare SGNCL with classical and state-of-the-art graph contrastive learning methods on multiple benchmark datasets of different domains. Extensive experiments show that SGNCL achieves competitive or better performance (top three) on all datasets in unsupervised learning settings. Furthermore, SGNCL achieves the best average gain of 6.9\% in transfer learning compared to the best method. Finally, experiments also demonstrate that mining substructure interactions have positive implications for graph contrastive learning.

Abstract: Most recent works focus on answering first order logical queries to explore the knowledge graph reasoning via multi-hop logic predictions. However, existing reasoning models are limited by the circumscribed logical paradigms of training samples, which leads to a weak generalization of unseen logic. To address these issues, we propose a plug-in module called Logic Diffusion (LoD) to discover unseen queries from surroundings and achieves dynamical equilibrium between different kinds of patterns. The basic idea of LoD is relation diffusion and sampling sub-logic by random walking as well as a special training mechanism called gradient adaption. Besides, LoD is accompanied by a novel loss function to further achieve the robust logical diffusion when facing noisy data in training or testing sets. Extensive experiments on four public datasets demonstrate the superiority of mainstream knowledge graph reasoning models with LoD over state-of-the-art. Moreover, our ablation study proves the general effectiveness of LoD on the noise-rich knowledge graph.

Abstract: The algorithms used to train neural networks, like stochastic gradient descent (SGD), have close parallels to natural processes that navigate a high-dimensional parameter space -- for example protein folding or evolution. Our study uses a Fokker-Planck approach, adapted from statistical physics, to explore these parallels in a single, unified framework. We focus in particular on the stationary state of the system in the long-time limit, which in conventional SGD is out of equilibrium, exhibiting persistent currents in the space of network parameters. As in its physical analogues, the current is associated with an entropy production rate for any given training trajectory. The stationary distribution of these rates obeys the integral and detailed fluctuation theorems -- nonequilibrium generalizations of the second law of thermodynamics. We validate these relations in two numerical examples, a nonlinear regression network and MNIST digit classification. While the fluctuation theorems are universal, there are other aspects of the stationary state that are highly sensitive to the training details. Surprisingly, the effective loss landscape and diffusion matrix that determine the shape of the stationary distribution vary depending on the simple choice of minibatching done with or without replacement. We can take advantage of this nonequilibrium sensitivity to engineer an equilibrium stationary state for a particular application: sampling from a posterior distribution of network weights in Bayesian machine learning. We propose a new variation of stochastic gradient Langevin dynamics (SGLD) that harnesses without replacement minibatching. In an example system where the posterior is exactly known, this SGWORLD algorithm outperforms SGLD, converging to the posterior orders of magnitude faster as a function of the learning rate.

Abstract: A key feature of out-of-distribution (OOD) detection is to exploit a trained neural network by extracting statistical patterns and relationships through the multi-layer classifier to detect shifts in the expected input data distribution. Despite achieving solid results, several state-of-the-art methods rely on the penultimate or last layer outputs only, leaving behind valuable information for OOD detection. Methods that explore the multiple layers either require a special architecture or a supervised objective to do so. This work adopts an original approach based on a functional view of the network that exploits the sample's trajectories through the various layers and their statistical dependencies. It goes beyond multivariate features aggregation and introduces a baseline rooted in functional anomaly detection. In this new framework, OOD detection translates into detecting samples whose trajectories differ from the typical behavior characterized by the training set. We validate our method and empirically demonstrate its effectiveness in OOD detection compared to strong state-of-the-art baselines on computer vision benchmarks.

Abstract: Deep Reinforcement Learning (RL) has been demonstrated to yield capable agents and control policies in several domains but is commonly plagued by prohibitively long training times. Additionally, in the case of continuous control problems, the applicability of learned policies on real-world embedded devices is limited due to the lack of real-time guarantees and portability of existing deep learning libraries. To address these challenges, we present BackpropTools, a dependency-free, header-only, pure C++ library for deep supervised and reinforcement learning. Leveraging the template meta-programming capabilities of recent C++ standards, we provide composable components that can be tightly integrated by the compiler. Its novel architecture allows BackpropTools to be used seamlessly on a heterogeneous set of platforms, from HPC clusters over workstations and laptops to smartphones, smartwatches, and microcontrollers. Specifically, due to the tight integration of the RL algorithms with simulation environments, BackpropTools can solve popular RL problems like the Pendulum-v1 swing-up about 7 to 15 times faster in terms of wall-clock training time compared to other popular RL frameworks when using TD3. We also provide a low-overhead and parallelized interface to the MuJoCo simulator, showing that our PPO implementation achieves state of the art returns in the Ant-v4 environment while achieving a 25 to 30 percent faster wall-clock training time. Finally, we also benchmark the policy inference on a diverse set of microcontrollers and show that in most cases our optimized inference implementation is much faster than even the manufacturer's DSP libraries. To the best of our knowledge, BackpropTools enables the first-ever demonstration of training a deep RL algorithm directly on a microcontroller, giving rise to the field of Tiny Reinforcement Learning (TinyRL). Project page: https://backprop.tools

Abstract: We analyze continual learning on a sequence of separable linear classification tasks with binary labels. We show theoretically that learning with weak regularization reduces to solving a sequential max-margin problem, corresponding to a special case of the Projection Onto Convex Sets (POCS) framework. We then develop upper bounds on the forgetting and other quantities of interest under various settings with recurring tasks, including cyclic and random orderings of tasks. We discuss several practical implications to popular training practices like regularization scheduling and weighting. We point out several theoretical differences between our continual classification setting and a recently studied continual regression setting.

Abstract: Test-Time Adaptation (TTA) has recently emerged as a promising approach for tackling the robustness challenge under distribution shifts. However, the lack of consistent settings and systematic studies in prior literature hinders thorough assessments of existing methods. To address this issue, we present TTAB, a test-time adaptation benchmark that encompasses ten state-of-the-art algorithms, a diverse array of distribution shifts, and two evaluation protocols. Through extensive experiments, our benchmark reveals three common pitfalls in prior efforts. First, selecting appropriate hyper-parameters, especially for model selection, is exceedingly difficult due to online batch dependency. Second, the effectiveness of TTA varies greatly depending on the quality and properties of the model being adapted. Third, even under optimal algorithmic conditions, none of the existing methods are capable of addressing all common types of distribution shifts. Our findings underscore the need for future research in the field to conduct rigorous evaluations on a broader set of models and shifts, and to re-examine the assumptions behind the empirical success of TTA. Our code is available at \url{https://github.com/lins-lab/ttab}.

Abstract: Machine learning is typically framed from a perspective of i.i.d., and more importantly, isolated data. In parts, federated learning lifts this assumption, as it sets out to solve the real-world challenge of collaboratively learning a shared model from data distributed across clients. However, motivated primarily by privacy and computational constraints, the fact that data may change, distributions drift, or even tasks advance individually on clients, is seldom taken into account. The field of continual learning addresses this separate challenge and first steps have recently been taken to leverage synergies in distributed supervised settings, in which several clients learn to solve changing classification tasks over time without forgetting previously seen ones. Motivated by these prior works, we posit that such federated continual learning should be grounded in unsupervised learning of representations that are shared across clients; in the loose spirit of how humans can indirectly leverage others' experience without exposure to a specific task. For this purpose, we demonstrate that masked autoencoders for distribution estimation are particularly amenable to this setup. Specifically, their masking strategy can be seamlessly integrated with task attention mechanisms to enable selective knowledge transfer between clients. We empirically corroborate the latter statement through several continual federated scenarios on both image and binary datasets.

Abstract: In Active Learning (AL), a learner actively chooses which unlabeled examples to query for labels from an oracle, under some budget constraints. Different AL query strategies are more suited to different problems and budgets. Therefore, in practice, knowing in advance which AL strategy is most suited for the problem at hand remains an open problem. To tackle this challenge, we propose a practical derivative-based method that dynamically identifies the best strategy for each budget. We provide theoretical analysis of a simplified case to motivate our approach and build intuition. We then introduce a method to dynamically select an AL strategy based on the specific problem and budget. Empirical results showcase the effectiveness of our approach across diverse budgets and computer vision tasks.

Abstract: We introduce the mean inverse integrator (MII), a novel approach to increase the accuracy when training neural networks to approximate vector fields of dynamical systems from noisy data. This method can be used to average multiple trajectories obtained by numerical integrators such as Runge-Kutta methods. We show that the class of mono-implicit Runge-Kutta methods (MIRK) has particular advantages when used in connection with MII. When training vector field approximations, explicit expressions for the loss functions are obtained when inserting the training data in the MIRK formulae, unlocking symmetric and high-order integrators that would otherwise be implicit for initial value problems. The combined approach of applying MIRK within MII yields a significantly lower error compared to the plain use of the numerical integrator without averaging the trajectories. This is demonstrated with experiments using data from several (chaotic) Hamiltonian systems. Additionally, we perform a sensitivity analysis of the loss functions under normally distributed perturbations, supporting the favorable performance of MII.

Abstract: In many real-world scenarios, Reinforcement Learning (RL) algorithms are trained on data with dynamics shift, i.e., with different underlying environment dynamics. A majority of current methods address such issue by training context encoders to identify environment parameters. Data with dynamics shift are separated according to their environment parameters to train the corresponding policy. However, these methods can be sample inefficient as data are used \textit{ad hoc}, and policies trained for one dynamics cannot benefit from data collected in all other environments with different dynamics. In this paper, we find that in many environments with similar structures and different dynamics, optimal policies have similar stationary state distributions. We exploit such property and learn the stationary state distribution from data with dynamics shift for efficient data reuse. Such distribution is used to regularize the policy trained in a new environment, leading to the SRPO (\textbf{S}tate \textbf{R}egularized \textbf{P}olicy \textbf{O}ptimization) algorithm. To conduct theoretical analyses, the intuition of similar environment structures is characterized by the notion of homomorphous MDPs. We then demonstrate a lower-bound performance guarantee on policies regularized by the stationary state distribution. In practice, SRPO can be an add-on module to context-based algorithms in both online and offline RL settings. Experimental results show that SRPO can make several context-based algorithms far more data efficient and significantly improve their overall performance.

Abstract: Graph Neural Networks (GNNs) have demonstrated remarkable success in learning from graph-structured data. However, they face significant limitations in expressive power, struggling with long-range interactions and lacking a principled approach to modeling higher-order structures and group interactions. Cellular Isomorphism Networks (CINs) recently addressed most of these challenges with a message passing scheme based on cell complexes. Despite their advantages, CINs make use only of boundary and upper messages which do not consider a direct interaction between the rings present in the underlying complex. Accounting for these interactions might be crucial for learning representations of many real-world complex phenomena such as the dynamics of supramolecular assemblies, neural activity within the brain, and gene regulation processes. In this work, we propose CIN++, an enhancement of the topological message passing scheme introduced in CINs. Our message passing scheme accounts for the aforementioned limitations by letting the cells to receive also lower messages within each layer. By providing a more comprehensive representation of higher-order and long-range interactions, our enhanced topological message passing scheme achieves state-of-the-art results on large-scale and long-range chemistry benchmarks.

Abstract: Sequential learning with Gaussian processes (GPs) is challenging when access to past data is limited, for example, in continual and active learning. In such cases, errors can accumulate over time due to inaccuracies in the posterior, hyperparameters, and inducing points, making accurate learning challenging. Here, we present a method to keep all such errors in check using the recently proposed dual sparse variational GP. Our method enables accurate inference for generic likelihoods and improves learning by actively building and updating a memory of past data. We demonstrate its effectiveness in several applications involving Bayesian optimization, active learning, and continual learning.

Abstract: Personalized federated learning (PFL) jointly trains a variety of local models through balancing between knowledge sharing across clients and model personalization per client. This paper addresses PFL via explicit disentangling latent representations into two parts to capture the shared knowledge and client-specific personalization, which leads to more reliable and effective PFL. The disentanglement is achieved by a novel Federated Dual Variational Autoencoder (FedDVA), which employs two encoders to infer the two types of representations. FedDVA can produce a better understanding of the trade-off between global knowledge sharing and local personalization in PFL. Moreover, it can be integrated with existing FL methods and turn them into personalized models for heterogeneous downstream tasks. Extensive experiments validate the advantages caused by disentanglement and show that models trained with disentangled representations substantially outperform those vanilla methods.

Abstract: Graph Neural Networks (GNNs) are the state-of-the-art model for machine learning on graph-structured data. The most popular class of GNNs operate by exchanging information between adjacent nodes, and are known as Message Passing Neural Networks (MPNNs). Given their widespread use, understanding the expressive power of MPNNs is a key question. However, existing results typically consider settings with uninformative node features. In this paper, we provide a rigorous analysis to determine which function classes of node features can be learned by an MPNN of a given capacity. We do so by measuring the level of pairwise interactions between nodes that MPNNs allow for. This measure provides a novel quantitative characterization of the so-called over-squashing effect, which is observed to occur when a large volume of messages is aggregated into fixed-size vectors. Using our measure, we prove that, to guarantee sufficient communication between pairs of nodes, the capacity of the MPNN must be large enough, depending on properties of the input graph structure, such as commute times. For many relevant scenarios, our analysis results in impossibility statements in practice, showing that over-squashing hinders the expressive power of MPNNs. We validate our theoretical findings through extensive controlled experiments and ablation studies.

Abstract: Federated Learning (FL) trains machine learning models on data distributed across multiple devices, avoiding data transfer to a central location. This improves privacy, reduces communication costs, and enhances model performance. However, FL is prone to poisoning attacks, which can be untargeted aiming to reduce the model performance, or targeted, so-called backdoors, which add adversarial behavior that can be triggered with appropriately crafted inputs. Striving for stealthiness, backdoor attacks are harder to deal with. Mitigation techniques against poisoning attacks rely on monitoring certain metrics and filtering malicious model updates. However, previous works didn't consider real-world adversaries and data distributions. To support our statement, we define a new notion of strong adaptive adversaries that can simultaneously adapt to multiple objectives and demonstrate through extensive tests, that existing defense methods can be circumvented in this adversary model. We also demonstrate, that existing defenses have limited effectiveness when no assumptions are made about underlying data distributions. To address realistic scenarios and adversary models, we propose Metric-Cascades (MESAS) a new defense that leverages multiple detection metrics simultaneously for the filtering of poisoned model updates. This approach forces adaptive attackers into a heavy multi-objective optimization problem, and our evaluation with nine backdoors and three datasets shows that even our strong adaptive attacker cannot evade MESAS's detection. We show that MESAS outperforms existing defenses in distinguishing backdoors from distortions originating from different data distributions within and across the clients. Overall, MESAS is the first defense that is robust against strong adaptive adversaries and is effective in real-world data scenarios while introducing a low overhead of 24.37s on average.

Abstract: Preference-based Reinforcement Learning (PbRL) has demonstrated remarkable efficacy in aligning rewards with human intentions. However, a significant challenge lies in the need of substantial human labels, which is costly and time-consuming. Additionally, the expensive preference data obtained from prior tasks is not typically reusable for subsequent task learning, leading to extensive labeling for each new task. In this paper, we propose a novel zero-shot preference-based RL algorithm that leverages labeled preference data from source tasks to infer labels for target tasks, eliminating the requirement for human queries. Our approach utilizes Gromov-Wasserstein distance to align trajectory distributions between source and target tasks. The solved optimal transport matrix serves as a correspondence between trajectories of two tasks, making it possible to identify corresponding trajectory pairs between tasks and transfer the preference labels. However, learning directly from inferred labels that contains a fraction of noisy labels will result in an inaccurate reward function, subsequently affecting policy performance. To this end, we introduce Robust Preference Transformer, which models the rewards as Gaussian distributions and incorporates reward uncertainty in addition to reward mean. The empirical results on robotic manipulation tasks of Meta-World and Robomimic show that our method has strong capabilities of transferring preferences between tasks and learns reward functions from noisy labels robustly. Furthermore, we reveal that our method attains near-oracle performance with a small proportion of scripted labels.

Abstract: We propose a Randomized Progressive Training algorithm (RPT) -- a stochastic proxy for the well-known Progressive Training method (PT) (Karras et al., 2017). Originally designed to train GANs (Goodfellow et al., 2014), PT was proposed as a heuristic, with no convergence analysis even for the simplest objective functions. On the contrary, to the best of our knowledge, RPT is the first PT-type algorithm with rigorous and sound theoretical guarantees for general smooth objective functions. We cast our method into the established framework of Randomized Coordinate Descent (RCD) (Nesterov, 2012; Richt\'arik & Tak\'a\v{c}, 2014), for which (as a by-product of our investigations) we also propose a novel, simple and general convergence analysis encapsulating strongly-convex, convex and nonconvex objectives. We then use this framework to establish a convergence theory for RPT. Finally, we validate the effectiveness of our method through extensive computational experiments.

Abstract: This study introduces a novel approach to generate dance motions using onomatopoeia as input, with the aim of enhancing creativity and diversity in dance generation. Unlike text and music, onomatopoeia conveys rhythm and meaning through abstract word expressions without constraints on expression and without need for specialized knowledge. We adapt the AI Choreographer framework and employ the Sakamoto system, a feature extraction method for onomatopoeia focusing on phonemes and syllables. Additionally, we present a new dataset of 40 onomatopoeia-dance motion pairs collected through a user survey. Our results demonstrate that the proposed method enables more intuitive dance generation and can create dance motions using sound-symbolic words from a variety of languages, including those without onomatopoeia. This highlights the potential for diverse dance creation across different languages and cultures, accessible to a wider audience. Qualitative samples from our model can be found at: https://sites.google.com/view/onomatopoeia-dance/home/.

Abstract: An Undirected Weighted Network (UWN) is commonly found in big data-related applications. Note that such a network's information connected with its nodes, and edges can be expressed as a Symmetric, High-Dimensional and Incomplete (SHDI) matrix. However, existing models fail in either modeling its intrinsic symmetry or low-data density, resulting in low model scalability or representation learning ability. For addressing this issue, a Proximal Symmetric Nonnegative Latent-factor-analysis (PSNL) model is proposed. It incorporates a proximal term into symmetry-aware and data density-oriented objective function for high representation accuracy. Then an adaptive Alternating Direction Method of Multipliers (ADMM)-based learning scheme is implemented through a Tree-structured of Parzen Estimators (TPE) method for high computational efficiency. Empirical studies on four UWNs demonstrate that PSNL achieves higher accuracy gain than state-of-the-art models, as well as highly competitive computational efficiency.

Abstract: Novel class discovery (NCD) aims to infer novel categories in an unlabeled dataset by leveraging prior knowledge of a labeled set comprising disjoint but related classes. Given that most existing literature focuses primarily on utilizing supervised knowledge from a labeled set at the methodology level, this paper considers the question: Is supervised knowledge always helpful at different levels of semantic relevance? To proceed, we first establish a novel metric, so-called transfer flow, to measure the semantic similarity between labeled/unlabeled datasets. To show the validity of the proposed metric, we build up a large-scale benchmark with various degrees of semantic similarities between labeled/unlabeled datasets on ImageNet by leveraging its hierarchical class structure. The results based on the proposed benchmark show that the proposed transfer flow is in line with the hierarchical class structure; and that NCD performance is consistent with the semantic similarities (measured by the proposed metric). Next, by using the proposed transfer flow, we conduct various empirical experiments with different levels of semantic similarity, yielding that supervised knowledge may hurt NCD performance. Specifically, using supervised information from a low-similarity labeled set may lead to a suboptimal result as compared to using pure self-supervised knowledge. These results reveal the inadequacy of the existing NCD literature which usually assumes that supervised knowledge is beneficial. Finally, we develop a pseudo-version of the transfer flow as a practical reference to decide if supervised knowledge should be used in NCD. Its effectiveness is supported by our empirical studies, which show that the pseudo transfer flow (with or without supervised knowledge) is consistent with the corresponding accuracy based on various datasets. Code is released at https://github.com/J-L-O/SK-Hurt-NCD

Abstract: In many applications, learning systems are required to process continuous non-stationary data streams. We study this problem in an online learning framework and propose an algorithm that can deal with adversarial time-varying and nonlinear constraints. As we show in our work, the algorithm called Constraint Violation Velocity Projection (CVV-Pro) achieves $\sqrt{T}$ regret and converges to the feasible set at a rate of $1/\sqrt{T}$, despite the fact that the feasible set is slowly time-varying and a priori unknown to the learner. CVV-Pro only relies on local sparse linear approximations of the feasible set and therefore avoids optimizing over the entire set at each iteration, which is in sharp contrast to projected gradients or Frank-Wolfe methods. We also empirically evaluate our algorithm on two-player games, where the players are subjected to a shared constraint.

Abstract: Offline reinforcement learning (RL) methodologies enforce constraints on the policy to adhere closely to the behavior policy, thereby stabilizing value learning and mitigating the selection of out-of-distribution (OOD) actions during test time. Conventional approaches apply identical constraints for both value learning and test time inference. However, our findings indicate that the constraints suitable for value estimation may in fact be excessively restrictive for action selection during test time. To address this issue, we propose a Mildly Constrained Evaluation Policy (MCEP) for test time inference with a more constrained target policy for value estimation. Since the target policy has been adopted in various prior approaches, MCEP can be seamlessly integrated with them as a plug-in. We instantiate MCEP based on TD3-BC [Fujimoto and Gu, 2021] and AWAC [Nair et al., 2020] algorithms. The empirical results on MuJoCo locomotion tasks show that the MCEP significantly outperforms the target policy and achieves competitive results to state-of-the-art offline RL methods. The codes are open-sourced at https://github.com/egg-west/MCEP.git.

Abstract: Numerous recent works have analyzed the expressive power of message-passing graph neural networks (MPNNs), primarily utilizing combinatorial techniques such as the $1$-dimensional Weisfeiler-Leman test ($1$-WL) for the graph isomorphism problem. However, the graph isomorphism objective is inherently binary, not giving insights into the degree of similarity between two given graphs. This work resolves this issue by considering continuous extensions of both $1$-WL and MPNNs to graphons. Concretely, we show that the continuous variant of $1$-WL delivers an accurate topological characterization of the expressive power of MPNNs on graphons, revealing which graphs these networks can distinguish and the level of difficulty in separating them. We identify the finest topology where MPNNs separate points and prove a universal approximation theorem. Consequently, we provide a theoretical framework for graph and graphon similarity combining various topological variants of classical characterizations of the $1$-WL. In particular, we characterize the expressive power of MPNNs in terms of the tree distance, which is a graph distance based on the concepts of fractional isomorphisms, and substructure counts via tree homomorphisms, showing that these concepts have the same expressive power as the $1$-WL and MPNNs on graphons. Empirically, we validate our theoretical findings by showing that randomly initialized MPNNs, without training, exhibit competitive performance compared to their trained counterparts. Moreover, we evaluate different MPNN architectures based on their ability to preserve graph distances, highlighting the significance of our continuous $1$-WL test in understanding MPNNs' expressivity.

Abstract: Random Forests are powerful ensemble learning algorithms widely used in various machine learning tasks. However, they have a tendency to overfit noisy or irrelevant features, which can result in decreased generalization performance. Post-hoc regularization techniques aim to mitigate this issue by modifying the structure of the learned ensemble after its training. Here, we propose Bayesian post-hoc regularization to leverage the reliable patterns captured by leaf nodes closer to the root, while potentially reducing the impact of more specific and potentially noisy leaf nodes deeper in the tree. This approach allows for a form of pruning that does not alter the general structure of the trees but rather adjusts the influence of leaf nodes based on their proximity to the root node. We have evaluated the performance of our method on various machine learning data sets. Our approach demonstrates competitive performance with the state-of-the-art methods and, in certain cases, surpasses them in terms of predictive accuracy and generalization.

Abstract: Out-of-distribution (OOD) detection is an indispensable aspect of secure AI when deploying machine learning models in real-world applications. Previous paradigms either explore better scoring functions or utilize the knowledge of outliers to equip the models with the ability of OOD detection. However, few of them pay attention to the intrinsic OOD detection capability of the given model. In this work, we generally discover the existence of an intermediate stage of a model trained on in-distribution (ID) data having higher OOD detection performance than that of its final stage across different settings, and further identify one critical data-level attribution to be learning with the atypical samples. Based on such insights, we propose a novel method, Unleashing Mask, which aims to restore the OOD discriminative capabilities of the well-trained model with ID data. Our method utilizes a mask to figure out the memorized atypical samples, and then finetune the model or prune it with the introduced mask to forget them. Extensive experiments and analysis demonstrate the effectiveness of our method. The code is available at: https://github.com/tmlr-group/Unleashing-Mask.

Abstract: In classification problems with large output spaces (up to millions of labels), the last layer can require an enormous amount of memory. Using sparse connectivity would drastically reduce the memory requirements, but as we show below, it can result in much diminished predictive performance of the model. Fortunately, we found that this can be mitigated by introducing a penultimate layer of intermediate size. We further demonstrate that one can constrain the connectivity of the sparse layer to be uniform, in the sense that each output neuron will have the exact same number of incoming connections. This allows for efficient implementations of sparse matrix multiplication and connection redistribution on GPU hardware. Via a custom CUDA implementation, we show that the proposed approach can scale to datasets with 670,000 labels on a single commodity GPU with only 4GB memory.

Abstract: Adversarial poisoning attacks pose huge threats to various machine learning applications. Especially, the recent accumulative poisoning attacks show that it is possible to achieve irreparable harm on models via a sequence of imperceptible attacks followed by a trigger batch. Due to the limited data-level discrepancy in real-time data streaming, current defensive methods are indiscriminate in handling the poison and clean samples. In this paper, we dive into the perspective of model dynamics and propose a novel information measure, namely, Memorization Discrepancy, to explore the defense via the model-level information. By implicitly transferring the changes in the data manipulation to that in the model outputs, Memorization Discrepancy can discover the imperceptible poison samples based on their distinct dynamics from the clean samples. We thoroughly explore its properties and propose Discrepancy-aware Sample Correction (DSC) to defend against accumulative poisoning attacks. Extensive experiments comprehensively characterized Memorization Discrepancy and verified its effectiveness. The code is publicly available at: https://github.com/tmlr-group/Memorization-Discrepancy.

Abstract: Online tuning of real-world plants is a complex optimisation problem that continues to require manual intervention by experienced human operators. Autonomous tuning is a rapidly expanding field of research, where learning-based methods, such as Reinforcement Learning-trained Optimisation (RLO) and Bayesian optimisation (BO), hold great promise for achieving outstanding plant performance and reducing tuning times. Which algorithm to choose in different scenarios, however, remains an open question. Here we present a comparative study using a routine task in a real particle accelerator as an example, showing that RLO generally outperforms BO, but is not always the best choice. Based on the study's results, we provide a clear set of criteria to guide the choice of algorithm for a given tuning task. These can ease the adoption of learning-based autonomous tuning solutions to the operation of complex real-world plants, ultimately improving the availability and pushing the limits of operability of these facilities, thereby enabling scientific and engineering advancements.

Abstract: Sparsely activated neural networks with conditional computation learn to route their inputs through different "expert" subnetworks, providing a form of modularity that densely activated models lack. Despite their possible benefits, models with learned routing often underperform their parameter-matched densely activated counterparts as well as models that use non-learned heuristic routing strategies. In this paper, we hypothesize that these shortcomings stem from the gradient estimation techniques used to train sparsely activated models that use non-differentiable discrete routing decisions. To address this issue, we introduce Soft Merging of Experts with Adaptive Routing (SMEAR), which avoids discrete routing by using a single "merged" expert constructed via a weighted average of all of the experts' parameters. By routing activations through a single merged expert, SMEAR does not incur a significant increase in computational costs and enables standard gradient-based training. We empirically validate that models using SMEAR outperform models that route based on metadata or learn sparse routing through gradient estimation. Furthermore, we provide qualitative analysis demonstrating that the experts learned via SMEAR exhibit a significant amount of specialization. All of the code used in our experiments is publicly available.

Abstract: Graph classification aims to categorise graphs based on their structure and node attributes. In this work, we propose to tackle this task using tools from graph signal processing by deriving spectral features, which we then use to design two variants of Gaussian process models for graph classification. The first variant uses spectral features based on the distribution of energy of a node feature signal over the spectrum of the graph. We show that even such a simple approach, having no learned parameters, can yield competitive performance compared to strong neural network and graph kernel baselines. A second, more sophisticated variant is designed to capture multi-scale and localised patterns in the graph by learning spectral graph wavelet filters, obtaining improved performance on synthetic and real-world data sets. Finally, we show that both models produce well calibrated uncertainty estimates, enabling reliable decision making based on the model predictions.

Abstract: We propose a test of fairness in score-based ranking systems called matched pair calibration. Our approach constructs a set of matched item pairs with minimal confounding differences between subgroups before computing an appropriate measure of ranking error over the set. The matching step ensures that we compare subgroup outcomes between identically scored items so that measured performance differences directly imply unfairness in subgroup-level exposures. We show how our approach generalizes the fairness intuitions of calibration from a binary classification setting to ranking and connect our approach to other proposals for ranking fairness measures. Moreover, our strategy shows how the logic of marginal outcome tests extends to cases where the analyst has access to model scores. Lastly, we provide an example of applying matched pair calibration to a real-word ranking data set to demonstrate its efficacy in detecting ranking bias.

Abstract: One of the grand enduring goals of AI is to create generalist agents that can learn multiple different tasks from diverse data via multitask learning (MTL). However, gradient descent (GD) on the average loss across all tasks may yield poor multitask performance due to severe under-optimization of certain tasks. Previous approaches that manipulate task gradients for a more balanced loss decrease require storing and computing all task gradients (O(K) space and time where K is the number of tasks), limiting their use in large-scale scenarios. In this work, we introduce Fast Adaptive Multitask Optimization (FAMO), a dynamic weighting method that decreases task losses in a balanced way using O(1) space and time. We conduct an extensive set of experiments covering multi-task supervised and reinforcement learning problems. Our results indicate that FAMO achieves comparable or superior performance to state-of-the-art gradient manipulation techniques while offering significant improvements in space and computational efficiency. Code is available at https://github.com/Cranial-XIX/FAMO.

Abstract: Persistent homology (PH) provides topological descriptors for geometric data, such as weighted graphs, which are interpretable, stable to perturbations, and invariant under, e.g., relabeling. Most applications of PH focus on the one-parameter case -- where the descriptors summarize the changes in topology of data as it is filtered by a single quantity of interest -- and there is now a wide array of methods enabling the use of one-parameter PH descriptors in data science, which rely on the stable vectorization of these descriptors as elements of a Hilbert space. Although the multiparameter PH (MPH) of data that is filtered by several quantities of interest encodes much richer information than its one-parameter counterpart, the scarceness of stability results for MPH descriptors has so far limited the available options for the stable vectorization of MPH. In this paper, we aim to bring together the best of both worlds by showing how the interpretation of signed barcodes -- a recent family of MPH descriptors -- as signed measures leads to natural extensions of vectorization strategies from one parameter to multiple parameters. The resulting feature vectors are easy to define and to compute, and provably stable. While, as a proof of concept, we focus on simple choices of signed barcodes and vectorizations, we already see notable performance improvements when comparing our feature vectors to state-of-the-art topology-based methods on various types of data.

Abstract: Large pre-trained transformers are show-stealer in modern-day deep learning, and it becomes crucial to comprehend the parsimonious patterns that exist within them as they grow in scale. With exploding parameter counts, Lottery Ticket Hypothesis (LTH) and its variants, have lost their pragmatism in sparsifying them due to high computation and memory bottleneck of the repetitive train-prune-retrain routine of iterative magnitude pruning (IMP) which worsens with increasing model size. In this paper, we comprehensively study induced sparse patterns across multiple large pre-trained vision and language transformers. We propose the existence of -- essential sparsity defined with a sharp dropping point beyond which the performance declines much faster w.r.t the rise of sparsity level, when we directly remove weights with the smallest magnitudes in one-shot. In the sparsity-performance curve We also present an intriguing emerging phenomenon of abrupt sparsification during the pre-training of BERT, i.e., BERT suddenly becomes heavily sparse in pre-training after certain iterations. Moreover, our observations also indicate a counter-intuitive finding that BERT trained with a larger amount of pre-training data tends to have a better ability to condense knowledge in comparatively relatively fewer parameters. Lastly, we investigate the effect of the pre-training loss on essential sparsity and discover that self-supervised learning (SSL) objectives trigger stronger emergent sparsification properties than supervised learning (SL). Our codes are available at \url{https://github.com/VITA-Group/essential\_sparsity}.

Abstract: Concept erasure aims to remove specified features from a representation. It can be used to improve fairness (e.g. preventing a classifier from using gender or race) and interpretability (e.g. removing a concept to observe changes in model behavior). In this paper, we introduce LEAst-squares Concept Erasure (LEACE), a closed-form method which provably prevents all linear classifiers from detecting a concept while inflicting the least possible damage to the representation. We apply LEACE to large language models with a novel procedure called "concept scrubbing," which erases target concept information from every layer in the network. We demonstrate the usefulness of our method on two tasks: measuring the reliance of language models on part-of-speech information, and reducing gender bias in BERT embeddings. Code is available at https://github.com/EleutherAI/concept-erasure.

Abstract: Generalization performance is a key metric in evaluating machine learning models when applied to real-world applications. Good generalization indicates the model can predict unseen data correctly when trained under a limited number of data. Federated learning (FL), which has emerged as a popular distributed learning framework, allows multiple devices or clients to train a shared model without violating privacy requirements. While the existing literature has studied extensively the generalization performances of centralized machine learning algorithms, similar analysis in the federated settings is either absent or with very restrictive assumptions on the loss functions. In this paper, we aim to analyze the generalization performances of federated learning by means of algorithmic stability, which measures the change of the output model of an algorithm when perturbing one data point. Three widely-used algorithms are studied, including FedAvg, SCAFFOLD, and FedProx, under convex and non-convex loss functions. Our analysis shows that the generalization performances of models trained by these three algorithms are closely related to the heterogeneity of clients' datasets as well as the convergence behaviors of the algorithms. Particularly, in the i.i.d. setting, our results recover the classical results of stochastic gradient descent (SGD).

Abstract: With the ever-increasing number of pretrained models, machine learning practitioners are continuously faced with which pretrained model to use, and how to finetune it for a new dataset. In this paper, we propose a methodology that jointly searches for the optimal pretrained model and the hyperparameters for finetuning it. Our method transfers knowledge about the performance of many pretrained models with multiple hyperparameter configurations on a series of datasets. To this aim, we evaluated over 20k hyperparameter configurations for finetuning 24 pretrained image classification models on 87 datasets to generate a large-scale meta-dataset. We meta-learn a multi-fidelity performance predictor on the learning curves of this meta-dataset and use it for fast hyperparameter optimization on new datasets. We empirically demonstrate that our resulting approach can quickly select an accurate pretrained model for a new dataset together with its optimal hyperparameters.

Abstract: We study emergent communication in a multi-agent reinforcement learning setting, where the agents solve cooperative tasks and have access to a communication channel. The communication channel may consist of either discrete symbols or continuous variables. We introduce an inductive bias to aid with the emergence of good communication protocols for continuous messages, and we look at the effect this type of inductive bias has for continuous and discrete messages in itself or when used in combination with reinforcement learning. We demonstrate that this type of inductive bias has a beneficial effect on the communication protocols learnt in two toy environments, Negotiation and Sequence Guess.

Abstract: Recent progress in self-supervision has shown that pre-training large neural networks on vast amounts of unsupervised data can lead to substantial increases in generalization to downstream tasks. Such models, recently coined foundation models, have been transformational to the field of natural language processing. Variants have also been proposed for image data, but their applicability to remote sensing tasks is limited. To stimulate the development of foundation models for Earth monitoring, we propose a benchmark comprised of six classification and six segmentation tasks, which were carefully curated and adapted to be both relevant to the field and well-suited for model evaluation. We accompany this benchmark with a robust methodology for evaluating models and reporting aggregated results to enable a reliable assessment of progress. Finally, we report results for 20 baselines to gain information about the performance of existing models. We believe that this benchmark will be a driver of progress across a variety of Earth monitoring tasks.

Abstract: Virtual health has been acclaimed as a transformative force in healthcare delivery. Yet, its dropout issue is critical that leads to poor health outcomes, increased health, societal, and economic costs. Timely prediction of patient dropout enables stakeholders to take proactive steps to address patients' concerns, potentially improving retention rates. In virtual health, the information asymmetries inherent in its delivery format, between different stakeholders, and across different healthcare delivery systems hinder the performance of existing predictive methods. To resolve those information asymmetries, we propose a Multimodal Dynamic Knowledge-driven Dropout Prediction (MDKDP) framework that learns implicit and explicit knowledge from doctor-patient dialogues and the dynamic and complex networks of various stakeholders in both online and offline healthcare delivery systems. We evaluate MDKDP by partnering with one of the largest virtual health platforms in China. MDKDP improves the F1-score by 3.26 percentage points relative to the best benchmark. Comprehensive robustness analyses show that integrating stakeholder attributes, knowledge dynamics, and compact bilinear pooling significantly improves the performance. Our work provides significant implications for healthcare IT by revealing the value of mining relations and knowledge across different service modalities. Practically, MDKDP offers a novel design artifact for virtual health platforms in patient dropout management.

Abstract: Conventional time series classification approaches based on bags of patterns or shapelets face significant challenges in dealing with a vast amount of feature candidates from high-dimensional multivariate data. In contrast, deep neural networks can learn low-dimensional features efficiently, and in particular, Convolutional Neural Networks (CNN) have shown promising results in classifying Multivariate Time Series (MTS) data. A key factor in the success of deep neural networks is this astonishing expressive power. However, this power comes at the cost of complex, black-boxed models, conflicting with the goals of building reliable and human-understandable models. An essential criterion in understanding such predictive deep models involves quantifying the contribution of time-varying input variables to the classification. Hence, in this work, we introduce a new framework for interpreting multivariate time series data by extracting and clustering the input representative patterns that highly activate CNN neurons. This way, we identify each signal's role and dependencies, considering all possible combinations of signals in the MTS input. Then, we construct a graph that captures the temporal relationship between the extracted patterns for each layer. An effective graph merging strategy finds the connection of each node to the previous layer's nodes. Finally, a graph embedding algorithm generates new representations of the created interpretable time-series features. To evaluate the performance of our proposed framework, we run extensive experiments on eight datasets of the UCR/UEA archive, along with HAR and PAM datasets. The experiments indicate the benefit of our time-aware graph-based representation in MTS classification while enriching them with more interpretability.

Abstract: Fourier Neural Operators (FNOs) have proven to be an efficient and effective method for resolution-independent operator learning in a broad variety of application areas across scientific machine learning. A key reason for their success is their ability to accurately model long-range dependencies in spatio-temporal data by learning global convolutions in a computationally efficient manner. To this end, FNOs rely on the discrete Fourier transform (DFT), however, DFTs cause visual and spectral artifacts as well as pronounced dissipation when learning operators in spherical coordinates since they incorrectly assume a flat geometry. To overcome this limitation, we generalize FNOs on the sphere, introducing Spherical FNOs (SFNOs) for learning operators on spherical geometries. We apply SFNOs to forecasting atmospheric dynamics, and demonstrate stable auto\-regressive rollouts for a year of simulated time (1,460 steps), while retaining physically plausible dynamics. The SFNO has important implications for machine learning-based simulation of climate dynamics that could eventually help accelerate our response to climate change.

Abstract: Figuring out which Pre-Trained Model (PTM) from a model zoo fits the target task is essential to take advantage of plentiful model resources. With the availability of numerous heterogeneous PTMs from diverse fields, efficiently selecting the most suitable PTM is challenging due to the time-consuming costs of carrying out forward or backward passes over all PTMs. In this paper, we propose Model Spider, which tokenizes both PTMs and tasks by summarizing their characteristics into vectors to enable efficient PTM selection. By leveraging the approximated performance of PTMs on a separate set of training tasks, Model Spider learns to construct tokens and measure the fitness score between a model-task pair via their tokens. The ability to rank relevant PTMs higher than others generalizes to new tasks. With the top-ranked PTM candidates, we further learn to enrich task tokens with their PTM-specific semantics to re-rank the PTMs for better selection. Model Spider balances efficiency and selection ability, making PTM selection like a spider preying on a web. Model Spider demonstrates promising performance in various configurations of model zoos.