The combination of neural network potential (NNP) with molecular simulations plays an important role in an efficient and thorough understanding of a molecular system's potential energy surface (PES). However, grasping the interplay between input features and their local contribution to NNP is growingly evasive due to heavy featurization. In this work, we suggest an end-to-end model which directly predicts per-atom energy from the coordinates of particles, avoiding expert-guided featurization of the network input. Employing self-attention as the main workhorse, our model is intrinsically equivariant under the permutation operation, resulting in the invariance of the total potential energy. We tested our model against several challenges in molecular simulation problems, including periodic boundary condition (PBC), $n$-body interaction, and binary composition. Our model yielded stable predictions in all tested systems with errors significantly smaller than the potential energy fluctuation acquired from molecular dynamics simulations. Thus, our work provides a minimal baseline model that encodes complex interactions in a condensed phase system to facilitate the data-driven analysis of physicochemical systems.
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IFIP TC13 Conference on Human-Computer Interaction是人機交互領域的研究者和實踐者展示其工作的重要平臺。多年來，這些會議吸引了來自幾個國家和文化的研究人員。官網鏈接： ·
注意力機制
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MoDELS
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Transformer
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Deep neural networks based purely on attention have been successful across several domains, relying on minimal architectural priors from the designer. In Human Action Recognition (HAR), attention mechanisms have been primarily adopted on top of standard convolutional or recurrent layers, improving the overall generalization capability. In this work, we introduce Action Transformer (AcT), a simple, fully self-attentional architecture that consistently outperforms more elaborated networks that mix convolutional, recurrent and attentive layers. In order to limit computational and energy requests, building on previous human action recognition research, the proposed approach exploits 2D pose representations over small temporal windows, providing a low latency solution for accurate and effective real-time performance. Moreover, we open-source MPOSE2021, a new large-scale dataset, as an attempt to build a formal training and evaluation benchmark for real-time, short-time HAR. The proposed methodology was extensively tested on MPOSE2021 and compared to several state-of-the-art architectures, proving the effectiveness of the AcT model and laying the foundations for future work on HAR.
Self-supervised learning has shown very promising results for monocular depth estimation. Scene structure and local details both are significant clues for high-quality depth estimation. Recent works suffer from the lack of explicit modeling of scene structure and proper handling of details information, which leads to a performance bottleneck and blurry artefacts in predicted results. In this paper, we propose the Channel-wise Attention-based Depth Estimation Network (CADepth-Net) with two effective contributions: 1) The structure perception module employs the self-attention mechanism to capture long-range dependencies and aggregates discriminative features in channel dimensions, explicitly enhances the perception of scene structure, obtains the better scene understanding and rich feature representation. 2) The detail emphasis module re-calibrates channel-wise feature maps and selectively emphasizes the informative features, aiming to highlight crucial local details information and fuse different level features more efficiently, resulting in more precise and sharper depth prediction. Furthermore, the extensive experiments validate the effectiveness of our method and show that our model achieves the state-of-the-art results on the KITTI benchmark and Make3D datasets.
We address the question of characterizing and finding optimal representations for supervised learning. Traditionally, this question has been tackled using the Information Bottleneck, which compresses the inputs while retaining information about the targets, in a decoder-agnostic fashion. In machine learning, however, our goal is not compression but rather generalization, which is intimately linked to the predictive family or decoder of interest (e.g. linear classifier). We propose the Decodable Information Bottleneck (DIB) that considers information retention and compression from the perspective of the desired predictive family. As a result, DIB gives rise to representations that are optimal in terms of expected test performance and can be estimated with guarantees. Empirically, we show that the framework can be used to enforce a small generalization gap on downstream classifiers and to predict the generalization ability of neural networks.
Graph Neural Networks (GNN) come in many flavors, but should always be either invariant (permutation of the nodes of the input graph does not affect the output) or equivariant (permutation of the input permutes the output). In this paper, we consider a specific class of invariant and equivariant networks, for which we prove new universality theorems. More precisely, we consider networks with a single hidden layer, obtained by summing channels formed by applying an equivariant linear operator, a pointwise non-linearity and either an invariant or equivariant linear operator. Recently, Maron et al. (2019) showed that by allowing higher-order tensorization inside the network, universal invariant GNNs can be obtained. As a first contribution, we propose an alternative proof of this result, which relies on the Stone-Weierstrass theorem for algebra of real-valued functions. Our main contribution is then an extension of this result to the equivariant case, which appears in many practical applications but has been less studied from a theoretical point of view. The proof relies on a new generalized Stone-Weierstrass theorem for algebra of equivariant functions, which is of independent interest. Finally, unlike many previous settings that consider a fixed number of nodes, our results show that a GNN defined by a single set of parameters can approximate uniformly well a function defined on graphs of varying size.
We consider the problem of referring image segmentation. Given an input image and a natural language expression, the goal is to segment the object referred by the language expression in the image. Existing works in this area treat the language expression and the input image separately in their representations. They do not sufficiently capture long-range correlations between these two modalities. In this paper, we propose a cross-modal self-attention (CMSA) module that effectively captures the long-range dependencies between linguistic and visual features. Our model can adaptively focus on informative words in the referring expression and important regions in the input image. In addition, we propose a gated multi-level fusion module to selectively integrate self-attentive cross-modal features corresponding to different levels in the image. This module controls the information flow of features at different levels. We validate the proposed approach on four evaluation datasets. Our proposed approach consistently outperforms existing state-of-the-art methods.
Self-attention network (SAN) has recently attracted increasing interest due to its fully parallelized computation and flexibility in modeling dependencies. It can be further enhanced with multi-headed attention mechanism by allowing the model to jointly attend to information from different representation subspaces at different positions (Vaswani et al., 2017). In this work, we propose a novel convolutional self-attention network (CSAN), which offers SAN the abilities to 1) capture neighboring dependencies, and 2) model the interaction between multiple attention heads. Experimental results on WMT14 English-to-German translation task demonstrate that the proposed approach outperforms both the strong Transformer baseline and other existing works on enhancing the locality of SAN. Comparing with previous work, our model does not introduce any new parameters.
Accurate segmentation of the prostate from magnetic resonance (MR) images provides useful information for prostate cancer diagnosis and treatment. However, automated prostate segmentation from 3D MR images still faces several challenges. For instance, a lack of clear edge between the prostate and other anatomical structures makes it challenging to accurately extract the boundaries. The complex background texture and large variation in size, shape and intensity distribution of the prostate itself make segmentation even further complicated. With deep learning, especially convolutional neural networks (CNNs), emerging as commonly used methods for medical image segmentation, the difficulty in obtaining large number of annotated medical images for training CNNs has become much more pronounced that ever before. Since large-scale dataset is one of the critical components for the success of deep learning, lack of sufficient training data makes it difficult to fully train complex CNNs. To tackle the above challenges, in this paper, we propose a boundary-weighted domain adaptive neural network (BOWDA-Net). To make the network more sensitive to the boundaries during segmentation, a boundary-weighted segmentation loss (BWL) is proposed. Furthermore, an advanced boundary-weighted transfer leaning approach is introduced to address the problem of small medical imaging datasets. We evaluate our proposed model on the publicly available MICCAI 2012 Prostate MR Image Segmentation (PROMISE12) challenge dataset. Our experimental results demonstrate that the proposed model is more sensitive to boundary information and outperformed other state-of-the-art methods.
Although end-to-end neural text-to-speech (TTS) methods (such as Tacotron2) are proposed and achieve state-of-the-art performance, they still suffer from two problems: 1) low efficiency during training and inference; 2) hard to model long dependency using current recurrent neural networks (RNNs). Inspired by the success of Transformer network in neural machine translation (NMT), in this paper, we introduce and adapt the multi-head attention mechanism to replace the RNN structures and also the original attention mechanism in Tacotron2. With the help of multi-head self-attention, the hidden states in the encoder and decoder are constructed in parallel, which improves the training efficiency. Meanwhile, any two inputs at different times are connected directly by self-attention mechanism, which solves the long range dependency problem effectively. Using phoneme sequences as input, our Transformer TTS network generates mel spectrograms, followed by a WaveNet vocoder to output the final audio results. Experiments are conducted to test the efficiency and performance of our new network. For the efficiency, our Transformer TTS network can speed up the training about 4.25 times faster compared with Tacotron2. For the performance, rigorous human tests show that our proposed model achieves state-of-the-art performance (outperforms Tacotron2 with a gap of 0.048) and is very close to human quality (4.39 vs 4.44 in MOS).
The celebrated Sequence to Sequence learning (Seq2Seq) technique and its numerous variants achieve excellent performance on many tasks. However, many machine learning tasks have inputs naturally represented as graphs; existing Seq2Seq models face a significant challenge in achieving accurate conversion from graph form to the appropriate sequence. To address this challenge, we introduce a novel general end-to-end graph-to-sequence neural encoder-decoder model that maps an input graph to a sequence of vectors and uses an attention-based LSTM method to decode the target sequence from these vectors. Our method first generates the node and graph embeddings using an improved graph-based neural network with a novel aggregation strategy to incorporate edge direction information in the node embeddings. We further introduce an attention mechanism that aligns node embeddings and the decoding sequence to better cope with large graphs. Experimental results on bAbI, Shortest Path, and Natural Language Generation tasks demonstrate that our model achieves state-of-the-art performance and significantly outperforms existing graph neural networks, Seq2Seq, and Tree2Seq models; using the proposed bi-directional node embedding aggregation strategy, the model can converge rapidly to the optimal performance.
The task of multi-person human pose estimation in natural scenes is quite challenging. Existing methods include both top-down and bottom-up approaches. The main advantage of bottom-up methods is its excellent tradeoff between estimation accuracy and computational cost. We follow this path and aim to design smaller, faster, and more accurate neural networks for the regression of keypoints and limb association vectors. These two regression tasks are naturally dependent on each other. In this work, we propose a dual-path network specially designed for multi-person human pose estimation, and compare our performance with the openpose network in aspects of model size, forward speed, and estimation accuracy.
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