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The recently proposed generative flow networks (GFlowNets) are a method of training a policy to sample compositional discrete objects with probabilities proportional to a given reward via a sequence of actions. GFlowNets exploit the sequential nature of the problem, drawing parallels with reinforcement learning (RL). Our work extends the connection between RL and GFlowNets to a general case. We demonstrate how the task of learning a generative flow network can be efficiently redefined as an entropy-regularized RL problem with a specific reward and regularizer structure. Furthermore, we illustrate the practical efficiency of this reformulation by applying standard soft RL algorithms to GFlowNet training across several probabilistic modeling tasks. Contrary to previously reported results, we show that entropic RL approaches can be competitive against established GFlowNet training methods. This perspective opens a direct path for integrating RL principles into the realm of generative flow networks.

As federated learning gains increasing importance in real-world applications due to its capacity for decentralized data training, addressing fairness concerns across demographic groups becomes critically important. However, most existing machine learning algorithms for ensuring fairness are designed for centralized data environments and generally require large-sample and distributional assumptions, underscoring the urgent need for fairness techniques adapted for decentralized and heterogeneous systems with finite-sample and distribution-free guarantees. To address this issue, this paper introduces FedFaiREE, a post-processing algorithm developed specifically for distribution-free fair learning in decentralized settings with small samples. Our approach accounts for unique challenges in decentralized environments, such as client heterogeneity, communication costs, and small sample sizes. We provide rigorous theoretical guarantees for both fairness and accuracy, and our experimental results further provide robust empirical validation for our proposed method.

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.

We present a large-scale study on unsupervised spatiotemporal representation learning from videos. With a unified perspective on four recent image-based frameworks, we study a simple objective that can easily generalize all these methods to space-time. Our objective encourages temporally-persistent features in the same video, and in spite of its simplicity, it works surprisingly well across: (i) different unsupervised frameworks, (ii) pre-training datasets, (iii) downstream datasets, and (iv) backbone architectures. We draw a series of intriguing observations from this study, e.g., we discover that encouraging long-spanned persistency can be effective even if the timespan is 60 seconds. In addition to state-of-the-art results in multiple benchmarks, we report a few promising cases in which unsupervised pre-training can outperform its supervised counterpart. Code is made available at //github.com/facebookresearch/SlowFast

In semi-supervised domain adaptation, a few labeled samples per class in the target domain guide features of the remaining target samples to aggregate around them. However, the trained model cannot produce a highly discriminative feature representation for the target domain because the training data is dominated by labeled samples from the source domain. This could lead to disconnection between the labeled and unlabeled target samples as well as misalignment between unlabeled target samples and the source domain. In this paper, we propose a novel approach called Cross-domain Adaptive Clustering to address this problem. To achieve both inter-domain and intra-domain adaptation, we first introduce an adversarial adaptive clustering loss to group features of unlabeled target data into clusters and perform cluster-wise feature alignment across the source and target domains. We further apply pseudo labeling to unlabeled samples in the target domain and retain pseudo-labels with high confidence. Pseudo labeling expands the number of ``labeled" samples in each class in the target domain, and thus produces a more robust and powerful cluster core for each class to facilitate adversarial learning. Extensive experiments on benchmark datasets, including DomainNet, Office-Home and Office, demonstrate that our proposed approach achieves the state-of-the-art performance in semi-supervised domain adaptation.

Approaches based on deep neural networks have achieved striking performance when testing data and training data share similar distribution, but can significantly fail otherwise. Therefore, eliminating the impact of distribution shifts between training and testing data is crucial for building performance-promising deep models. Conventional methods assume either the known heterogeneity of training data (e.g. domain labels) or the approximately equal capacities of different domains. In this paper, we consider a more challenging case where neither of the above assumptions holds. We propose to address this problem by removing the dependencies between features via learning weights for training samples, which helps deep models get rid of spurious correlations and, in turn, concentrate more on the true connection between discriminative features and labels. Extensive experiments clearly demonstrate the effectiveness of our method on multiple distribution generalization benchmarks compared with state-of-the-art counterparts. Through extensive experiments on distribution generalization benchmarks including PACS, VLCS, MNIST-M, and NICO, we show the effectiveness of our method compared with state-of-the-art counterparts.

Recently, neural networks have been widely used in e-commerce recommender systems, owing to the rapid development of deep learning. We formalize the recommender system as a sequential recommendation problem, intending to predict the next items that the user might be interacted with. Recent works usually give an overall embedding from a user's behavior sequence. However, a unified user embedding cannot reflect the user's multiple interests during a period. In this paper, we propose a novel controllable multi-interest framework for the sequential recommendation, called ComiRec. Our multi-interest module captures multiple interests from user behavior sequences, which can be exploited for retrieving candidate items from the large-scale item pool. These items are then fed into an aggregation module to obtain the overall recommendation. The aggregation module leverages a controllable factor to balance the recommendation accuracy and diversity. We conduct experiments for the sequential recommendation on two real-world datasets, Amazon and Taobao. Experimental results demonstrate that our framework achieves significant improvements over state-of-the-art models. Our framework has also been successfully deployed on the offline Alibaba distributed cloud platform.

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.

Recently, graph neural networks (GNNs) have revolutionized the field of graph representation learning through effectively learned node embeddings, and achieved state-of-the-art results in tasks such as node classification and link prediction. However, current GNN methods are inherently flat and do not learn hierarchical representations of graphs---a limitation that is especially problematic for the task of graph classification, where the goal is to predict the label associated with an entire graph. Here we propose DiffPool, a differentiable graph pooling module that can generate hierarchical representations of graphs and can be combined with various graph neural network architectures in an end-to-end fashion. DiffPool learns a differentiable soft cluster assignment for nodes at each layer of a deep GNN, mapping nodes to a set of clusters, which then form the coarsened input for the next GNN layer. Our experimental results show that combining existing GNN methods with DiffPool yields an average improvement of 5-10% accuracy on graph classification benchmarks, compared to all existing pooling approaches, achieving a new state-of-the-art on four out of five benchmark data sets.

In this paper, we propose the joint learning attention and recurrent neural network (RNN) models for multi-label classification. While approaches based on the use of either model exist (e.g., for the task of image captioning), training such existing network architectures typically require pre-defined label sequences. For multi-label classification, it would be desirable to have a robust inference process, so that the prediction error would not propagate and thus affect the performance. Our proposed model uniquely integrates attention and Long Short Term Memory (LSTM) models, which not only addresses the above problem but also allows one to identify visual objects of interests with varying sizes without the prior knowledge of particular label ordering. More importantly, label co-occurrence information can be jointly exploited by our LSTM model. Finally, by advancing the technique of beam search, prediction of multiple labels can be efficiently achieved by our proposed network model.