We introduce the Binless Multidimensional Thermodynamic Integration (BMTI) method for nonparametric, robust, and data-efficient density estimation. BMTI estimates the logarithm of the density by initially computing log-density differences between neighbouring data points. Subsequently, such differences are integrated, weighted by their associated uncertainties, using a maximum-likelihood formulation. This procedure can be seen as an extension to a multidimensional setting of the thermodynamic integration, a technique developed in statistical physics. The method leverages the manifold hypothesis, estimating quantities within the intrinsic data manifold without defining an explicit coordinate map. It does not rely on any binning or space partitioning, but rather on the construction of a neighbourhood graph based on an adaptive bandwidth selection procedure. BMTI mitigates the limitations commonly associated with traditional nonparametric density estimators, effectively reconstructing smooth profiles even in high-dimensional embedding spaces. The method is tested on a variety of complex synthetic high-dimensional datasets, where it is shown to outperform traditional estimators, and is benchmarked on realistic datasets from the chemical physics literature.
Interactive Natural Language Processing (iNLP) has emerged as a novel paradigm within the field of NLP, aimed at addressing limitations in existing frameworks while aligning with the ultimate goals of artificial intelligence. This paradigm considers language models as agents capable of observing, acting, and receiving feedback iteratively from external entities. Specifically, language models in this context can: (1) interact with humans for better understanding and addressing user needs, personalizing responses, aligning with human values, and improving the overall user experience; (2) interact with knowledge bases for enriching language representations with factual knowledge, enhancing the contextual relevance of responses, and dynamically leveraging external information to generate more accurate and informed responses; (3) interact with models and tools for effectively decomposing and addressing complex tasks, leveraging specialized expertise for specific subtasks, and fostering the simulation of social behaviors; and (4) interact with environments for learning grounded representations of language, and effectively tackling embodied tasks such as reasoning, planning, and decision-making in response to environmental observations. This paper offers a comprehensive survey of iNLP, starting by proposing a unified definition and framework of the concept. We then provide a systematic classification of iNLP, dissecting its various components, including interactive objects, interaction interfaces, and interaction methods. We proceed to delve into the evaluation methodologies used in the field, explore its diverse applications, scrutinize its ethical and safety issues, and discuss prospective research directions. This survey serves as an entry point for researchers who are interested in this rapidly evolving area and offers a broad view of the current landscape and future trajectory of iNLP.
2D-based Industrial Anomaly Detection has been widely discussed, however, multimodal industrial anomaly detection based on 3D point clouds and RGB images still has many untouched fields. Existing multimodal industrial anomaly detection methods directly concatenate the multimodal features, which leads to a strong disturbance between features and harms the detection performance. In this paper, we propose Multi-3D-Memory (M3DM), a novel multimodal anomaly detection method with hybrid fusion scheme: firstly, we design an unsupervised feature fusion with patch-wise contrastive learning to encourage the interaction of different modal features; secondly, we use a decision layer fusion with multiple memory banks to avoid loss of information and additional novelty classifiers to make the final decision. We further propose a point feature alignment operation to better align the point cloud and RGB features. Extensive experiments show that our multimodal industrial anomaly detection model outperforms the state-of-the-art (SOTA) methods on both detection and segmentation precision on MVTec-3D AD dataset. Code is available at //github.com/nomewang/M3DM.
Disentangled Representation Learning (DRL) aims to learn a model capable of identifying and disentangling the underlying factors hidden in the observable data in representation form. The process of separating underlying factors of variation into variables with semantic meaning benefits in learning explainable representations of data, which imitates the meaningful understanding process of humans when observing an object or relation. As a general learning strategy, DRL has demonstrated its power in improving the model explainability, controlability, robustness, as well as generalization capacity in a wide range of scenarios such as computer vision, natural language processing, data mining etc. In this article, we comprehensively review DRL from various aspects including motivations, definitions, methodologies, evaluations, applications and model designs. We discuss works on DRL based on two well-recognized definitions, i.e., Intuitive Definition and Group Theory Definition. We further categorize the methodologies for DRL into four groups, i.e., Traditional Statistical Approaches, Variational Auto-encoder Based Approaches, Generative Adversarial Networks Based Approaches, Hierarchical Approaches and Other Approaches. We also analyze principles to design different DRL models that may benefit different tasks in practical applications. Finally, we point out challenges in DRL as well as potential research directions deserving future investigations. We believe this work may provide insights for promoting the DRL research in the community.
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.
Graph Neural Networks (GNN) is an emerging field for learning on non-Euclidean data. Recently, there has been increased interest in designing GNN that scales to large graphs. Most existing methods use "graph sampling" or "layer-wise sampling" techniques to reduce training time. However, these methods still suffer from degrading performance and scalability problems when applying to graphs with billions of edges. This paper presents GBP, a scalable GNN that utilizes a localized bidirectional propagation process from both the feature vectors and the training/testing nodes. Theoretical analysis shows that GBP is the first method that achieves sub-linear time complexity for both the precomputation and the training phases. An extensive empirical study demonstrates that GBP achieves state-of-the-art performance with significantly less training/testing time. Most notably, GBP can deliver superior performance on a graph with over 60 million nodes and 1.8 billion edges in less than half an hour on a single machine.
Embedding models for deterministic Knowledge Graphs (KG) have been extensively studied, with the purpose of capturing latent semantic relations between entities and incorporating the structured knowledge into machine learning. However, there are many KGs that model uncertain knowledge, which typically model the inherent uncertainty of relations facts with a confidence score, and embedding such uncertain knowledge represents an unresolved challenge. The capturing of uncertain knowledge will benefit many knowledge-driven applications such as question answering and semantic search by providing more natural characterization of the knowledge. In this paper, we propose a novel uncertain KG embedding model UKGE, which aims to preserve both structural and uncertainty information of relation facts in the embedding space. Unlike previous models that characterize relation facts with binary classification techniques, UKGE learns embeddings according to the confidence scores of uncertain relation facts. To further enhance the precision of UKGE, we also introduce probabilistic soft logic to infer confidence scores for unseen relation facts during training. We propose and evaluate two variants of UKGE based on different learning objectives. Experiments are conducted on three real-world uncertain KGs via three tasks, i.e. confidence prediction, relation fact ranking, and relation fact classification. UKGE shows effectiveness in capturing uncertain knowledge by achieving promising results on these tasks, and consistently outperforms baselines on these tasks.
We investigate a lattice-structured LSTM model for Chinese NER, which encodes a sequence of input characters as well as all potential words that match a lexicon. Compared with character-based methods, our model explicitly leverages word and word sequence information. Compared with word-based methods, lattice LSTM does not suffer from segmentation errors. Gated recurrent cells allow our model to choose the most relevant characters and words from a sentence for better NER results. Experiments on various datasets show that lattice LSTM outperforms both word-based and character-based LSTM baselines, achieving the best results.
The dominant sequence transduction models are based on complex recurrent or convolutional neural networks in an encoder-decoder configuration. The best performing models also connect the encoder and decoder through an attention mechanism. We propose a new simple network architecture, the Transformer, based solely on attention mechanisms, dispensing with recurrence and convolutions entirely. Experiments on two machine translation tasks show these models to be superior in quality while being more parallelizable and requiring significantly less time to train. Our model achieves 28.4 BLEU on the WMT 2014 English-to-German translation task, improving over the existing best results, including ensembles by over 2 BLEU. On the WMT 2014 English-to-French translation task, our model establishes a new single-model state-of-the-art BLEU score of 41.8 after training for 3.5 days on eight GPUs, a small fraction of the training costs of the best models from the literature. We show that the Transformer generalizes well to other tasks by applying it successfully to English constituency parsing both with large and limited training data.