We derive generic information-theoretic and PAC-Bayesian generalization bounds involving an arbitrary convex comparator function, which measures the discrepancy between the training and population loss. The bounds hold under the assumption that the cumulant-generating function (CGF) of the comparator is upper-bounded by the corresponding CGF within a family of bounding distributions. We show that the tightest possible bound is obtained with the comparator being the convex conjugate of the CGF of the bounding distribution, also known as the Cram\'er function. This conclusion applies more broadly to generalization bounds with a similar structure. This confirms the near-optimality of known bounds for bounded and sub-Gaussian losses and leads to novel bounds under other bounding distributions.
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Online Continual Learning (CL) solves the problem of learning the ever-emerging new classification tasks from a continuous data stream. Unlike its offline counterpart, in online CL, the training data can only be seen once. Most existing online CL research regards catastrophic forgetting (i.e., model stability) as almost the only challenge. In this paper, we argue that the model's capability to acquire new knowledge (i.e., model plasticity) is another challenge in online CL. While replay-based strategies have been shown to be effective in alleviating catastrophic forgetting, there is a notable gap in research attention toward improving model plasticity. To this end, we propose Collaborative Continual Learning (CCL), a collaborative learning based strategy to improve the model's capability in acquiring new concepts. Additionally, we introduce Distillation Chain (DC), a novel collaborative learning scheme to boost the training of the models. We adapted CCL-DC to existing representative online CL works. Extensive experiments demonstrate that even if the learners are well-trained with state-of-the-art online CL methods, our strategy can still improve model plasticity dramatically, and thereby improve the overall performance by a large margin.
Dataset distillation aims to generate a smaller but representative subset from a large dataset, which allows a model to be trained efficiently, meanwhile evaluating on the original testing data distribution to achieve decent performance. Many prior works have aimed to align with diverse aspects of the original datasets, such as matching the training weight trajectories, gradient, feature/BatchNorm distributions, etc. In this work, we show how to distill various large-scale datasets such as full ImageNet-1K/21K under a conventional input resolution of 224$\times$224 to achieve the best accuracy over all previous approaches, including SRe$^2$L, TESLA and MTT. To achieve this, we introduce a simple yet effective ${\bf C}$urriculum ${\bf D}$ata ${\bf A}$ugmentation ($\texttt{CDA}$) during data synthesis that obtains the accuracy on large-scale ImageNet-1K and 21K with 63.2% under IPC (Images Per Class) 50 and 36.1% under IPC 20, respectively. Finally, we show that, by integrating all our enhancements together, the proposed model beats the current state-of-the-art by more than 4% Top-1 accuracy on ImageNet-1K/21K and for the first time, reduces the gap to its full-data training counterpart to less than absolute 15%. Moreover, this work represents the inaugural success in dataset distillation on larger-scale ImageNet-21K under the standard 224$\times$224 resolution. Our code and distilled ImageNet-21K dataset of 20 IPC, 2K recovery budget are available at //github.com/VILA-Lab/SRe2L/tree/main/CDA.
We extend JAX with the capability to automatically differentiate higher-order functions (functionals and operators). By representing functions as a generalization of arrays, we seamlessly use JAX's existing primitive system to implement higher-order functions. We present a set of primitive operators that serve as foundational building blocks for constructing several key types of functionals. For every introduced primitive operator, we derive and implement both linearization and transposition rules, aligning with JAX's internal protocols for forward and reverse mode automatic differentiation. This enhancement allows for functional differentiation in the same syntax traditionally use for functions. The resulting functional gradients are themselves functions ready to be invoked in python. We showcase this tool's efficacy and simplicity through applications where functional derivatives are indispensable. The source code of this work is released at //github.com/sail-sg/autofd .
We propose and theoretically analyze an approach for planning with an approximate model in reinforcement learning that can reduce the adverse impact of model error. If the model is accurate enough, it accelerates the convergence to the true value function too. One of its key components is the MaxEnt Model Correction (MoCo) procedure that corrects the model's next-state distributions based on a Maximum Entropy density estimation formulation. Based on MoCo, we introduce the Model Correcting Value Iteration (MoCoVI) algorithm, and its sampled-based variant MoCoDyna. We show that MoCoVI and MoCoDyna's convergence can be much faster than the conventional model-free algorithms. Unlike traditional model-based algorithms, MoCoVI and MoCoDyna effectively utilize an approximate model and still converge to the correct value function.
Optimal transport (OT) and unbalanced optimal transport (UOT) are central in many machine learning, statistics and engineering applications. 1D OT is easily solved, with complexity O(n log n), but no efficient algorithm was known for 1D UOT. We present a new approach that leverages the successive shortest path algorithm for the corresponding network flow problem. By employing a suitable representation, we bundle together multiple steps that do not change the cost of the shortest path. We prove that our algorithm solves 1D UOT in O(n log n), closing the gap.
Geometric deep learning (GDL), which is based on neural network architectures that incorporate and process symmetry information, has emerged as a recent paradigm in artificial intelligence. GDL bears particular promise in molecular modeling applications, in which various molecular representations with different symmetry properties and levels of abstraction exist. This review provides a structured and harmonized overview of molecular GDL, highlighting its applications in drug discovery, chemical synthesis prediction, and quantum chemistry. Emphasis is placed on the relevance of the learned molecular features and their complementarity to well-established molecular descriptors. This review provides an overview of current challenges and opportunities, and presents a forecast of the future of GDL for molecular sciences.
Graph neural networks (GNNs) is widely used to learn a powerful representation of graph-structured data. Recent work demonstrates that transferring knowledge from self-supervised tasks to downstream tasks could further improve graph representation. However, there is an inherent gap between self-supervised tasks and downstream tasks in terms of optimization objective and training data. Conventional pre-training methods may be not effective enough on knowledge transfer since they do not make any adaptation for downstream tasks. To solve such problems, we propose a new transfer learning paradigm on GNNs which could effectively leverage self-supervised tasks as auxiliary tasks to help the target task. Our methods would adaptively select and combine different auxiliary tasks with the target task in the fine-tuning stage. We design an adaptive auxiliary loss weighting model to learn the weights of auxiliary tasks by quantifying the consistency between auxiliary tasks and the target task. In addition, we learn the weighting model through meta-learning. Our methods can be applied to various transfer learning approaches, it performs well not only in multi-task learning but also in pre-training and fine-tuning. Comprehensive experiments on multiple downstream tasks demonstrate that the proposed methods can effectively combine auxiliary tasks with the target task and significantly improve the performance compared to state-of-the-art methods.
Recent contrastive representation learning methods rely on estimating mutual information (MI) between multiple views of an underlying context. E.g., we can derive multiple views of a given image by applying data augmentation, or we can split a sequence into views comprising the past and future of some step in the sequence. Contrastive lower bounds on MI are easy to optimize, but have a strong underestimation bias when estimating large amounts of MI. We propose decomposing the full MI estimation problem into a sum of smaller estimation problems by splitting one of the views into progressively more informed subviews and by applying the chain rule on MI between the decomposed views. This expression contains a sum of unconditional and conditional MI terms, each measuring modest chunks of the total MI, which facilitates approximation via contrastive bounds. To maximize the sum, we formulate a contrastive lower bound on the conditional MI which can be approximated efficiently. We refer to our general approach as Decomposed Estimation of Mutual Information (DEMI). We show that DEMI can capture a larger amount of MI than standard non-decomposed contrastive bounds in a synthetic setting, and learns better representations in a vision domain and for dialogue generation.
Embedding entities and relations into a continuous multi-dimensional vector space have become the dominant method for knowledge graph embedding in representation learning. However, most existing models ignore to represent hierarchical knowledge, such as the similarities and dissimilarities of entities in one domain. We proposed to learn a Domain Representations over existing knowledge graph embedding models, such that entities that have similar attributes are organized into the same domain. Such hierarchical knowledge of domains can give further evidence in link prediction. Experimental results show that domain embeddings give a significant improvement over the most recent state-of-art baseline knowledge graph embedding models.
Graph neural networks (GNNs) are a popular class of machine learning models whose major advantage is their ability to incorporate a sparse and discrete dependency structure between data points. Unfortunately, GNNs can only be used when such a graph-structure is available. In practice, however, real-world graphs are often noisy and incomplete or might not be available at all. With this work, we propose to jointly learn the graph structure and the parameters of graph convolutional networks (GCNs) by approximately solving a bilevel program that learns a discrete probability distribution on the edges of the graph. This allows one to apply GCNs not only in scenarios where the given graph is incomplete or corrupted but also in those where a graph is not available. We conduct a series of experiments that analyze the behavior of the proposed method and demonstrate that it outperforms related methods by a significant margin.
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