Molecular conformation generation (MCG) is a fundamental and important problem in drug discovery. Many traditional methods have been developed to solve the MCG problem, such as systematic searching, model-building, random searching, distance geometry, molecular dynamics, Monte Carlo methods, etc. However, they have some limitations depending on the molecular structures. Recently, there are plenty of deep learning based MCG methods, which claim they largely outperform the traditional methods. However, to our surprise, we design a simple and cheap algorithm (parameter-free) based on the traditional methods and find it is comparable to or even outperforms deep learning based MCG methods in the widely used GEOM-QM9 and GEOM-Drugs benchmarks. In particular, our design algorithm is simply the clustering of the RDKIT-generated conformations. We hope our findings can help the community to revise the deep learning methods for MCG. The code of the proposed algorithm could be found at //gist.github.com/ZhouGengmo/5b565f51adafcd911c0bc115b2ef027c.
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In this paper, a new fast algorithm for path planning and a collision prediction framework for two dimensional dynamically changing environments are introduced. The method is called Time Distance (TD) and benefits from the space-time space idea. First, the TD concept is defined as the time interval that must be spent in order for an object to reach another object or a location. Next, TD functions are derived as a function of location, velocity and geometry of objects. To construct the configuration-time space, TD functions in conjunction with another function named "Z-Infinity" are exploited. Finally, an explicit formula for creating the length optimal collision free path is presented. Length optimization in this formula is achieved using a function named "Route Function" which minimizes a cost function. Performance of the path planning algorithm is evaluated in simulations. Comparisons indicate that the algorithm is fast enough and capable to generate length optimal paths as the most effective methods do. Finally, as another usage of the TD functions, a collision prediction framework is presented. This framework consists of an explicit function which is a function of TD functions and calculates the TD of the vehicle with respect to all objects of the environment.
Although real-time facial emotion recognition is a hot topic research domain in the field of human-computer interaction, state-of the-art available datasets still suffer from various problems, such as some unrelated photos such as document photos, unbalanced numbers of photos in each class, and misleading images that can negatively affect correct classification. The 3RL dataset was created, which contains approximately 24K images and will be publicly available, to overcome previously available dataset problems. The 3RL dataset is labelled with five basic emotions: happiness, fear, sadness, disgust, and anger. Moreover, we compared the 3RL dataset with other famous state-of-the-art datasets (FER dataset, CK+ dataset), and we applied the most commonly used algorithms in previous works, SVM and CNN. The results show a noticeable improvement in generalization on the 3RL dataset. Experiments have shown an accuracy of up to 91.4% on 3RL dataset using CNN where results on FER2013, CK+ are, respectively (approximately from 60% to 85%).
Generalized Zero-Shot Learning (GZSL) has emerged as a pivotal research domain in computer vision, owing to its capability to recognize objects that have not been seen during training. Despite the significant progress achieved by generative techniques in converting traditional GZSL to fully supervised learning, they tend to generate a large number of synthetic features that are often redundant, thereby increasing training time and decreasing accuracy. To address this issue, this paper proposes a novel approach for synthetic feature selection using reinforcement learning. In particular, we propose a transformer-based selector that is trained through proximal policy optimization (PPO) to select synthetic features based on the validation classification accuracy of the seen classes, which serves as a reward. The proposed method is model-agnostic and data-agnostic, making it applicable to both images and videos and versatile for diverse applications. Our experimental results demonstrate the superiority of our approach over existing feature-generating methods, yielding improved overall performance on multiple benchmarks.
In the machine learning domain, research on anomaly detection and localization within image data has garnered significant attention, particularly in practical applications such as industrial defect detection. While existing approaches predominantly rely on Convolutional Neural Networks (CNN) as their backbone network, we propose an innovative method based on the Transformer backbone network. Our approach employs a two-stage incremental learning strategy. In the first stage, we train a Masked Autoencoder (MAE) model exclusively on normal images. Subsequently, in the second stage, we implement pixel-level data augmentation techniques to generate corrupted normal images and their corresponding pixel labels. This process enables the model to learn how to repair corrupted regions and classify the state of each pixel. Ultimately, the model produces a pixel reconstruction error matrix and a pixel anomaly probability matrix, which are combined to create an anomaly scoring matrix that effectively identifies abnormal regions. When compared to several state-of-the-art CNN-based techniques, our method demonstrates superior performance on the MVTec AD dataset, achieving an impressive 97.6% AUC.
Comparison-based learning addresses the problem of learning when, instead of explicit features or pairwise similarities, one only has access to comparisons of the form: \emph{Object $A$ is more similar to $B$ than to $C$.} Recently, it has been shown that, in Hierarchical Clustering, single and complete linkage can be directly implemented using only such comparisons while several algorithms have been proposed to emulate the behaviour of average linkage. Hence, finding hierarchies (or dendrograms) using only comparisons is a well understood problem. However, evaluating their meaningfulness when no ground-truth nor explicit similarities are available remains an open question. In this paper, we bridge this gap by proposing a new revenue function that allows one to measure the goodness of dendrograms using only comparisons. We show that this function is closely related to Dasgupta's cost for hierarchical clustering that uses pairwise similarities. On the theoretical side, we use the proposed revenue function to resolve the open problem of whether one can approximately recover a latent hierarchy using few triplet comparisons. On the practical side, we present principled algorithms for comparison-based hierarchical clustering based on the maximisation of the revenue and we empirically compare them with existing methods.
Time series generation (TSG) studies have mainly focused on the use of Generative Adversarial Networks (GANs) combined with recurrent neural network (RNN) variants. However, the fundamental limitations and challenges of training GANs still remain. In addition, the RNN-family typically has difficulties with temporal consistency between distant timesteps. Motivated by the successes in the image generation (IMG) domain, we propose TimeVQVAE, the first work, to our knowledge, that uses vector quantization (VQ) techniques to address the TSG problem. Moreover, the priors of the discrete latent spaces are learned with bidirectional transformer models that can better capture global temporal consistency. We also propose VQ modeling in a time-frequency domain, separated into low-frequency (LF) and high-frequency (HF). This allows us to retain important characteristics of the time series and, in turn, generate new synthetic signals that are of better quality, with sharper changes in modularity, than its competing TSG methods. Our experimental evaluation is conducted on all datasets from the UCR archive, using well-established metrics in the IMG literature, such as Fr\'echet inception distance and inception scores. Our implementation on GitHub: \url{//github.com/ML4ITS/TimeVQVAE}.
Deep neural networks (DNNs) have achieved unprecedented success in the field of artificial intelligence (AI), including computer vision, natural language processing and speech recognition. However, their superior performance comes at the considerable cost of computational complexity, which greatly hinders their applications in many resource-constrained devices, such as mobile phones and Internet of Things (IoT) devices. Therefore, methods and techniques that are able to lift the efficiency bottleneck while preserving the high accuracy of DNNs are in great demand in order to enable numerous edge AI applications. This paper provides an overview of efficient deep learning methods, systems and applications. We start from introducing popular model compression methods, including pruning, factorization, quantization as well as compact model design. To reduce the large design cost of these manual solutions, we discuss the AutoML framework for each of them, such as neural architecture search (NAS) and automated pruning and quantization. We then cover efficient on-device training to enable user customization based on the local data on mobile devices. Apart from general acceleration techniques, we also showcase several task-specific accelerations for point cloud, video and natural language processing by exploiting their spatial sparsity and temporal/token redundancy. Finally, to support all these algorithmic advancements, we introduce the efficient deep learning system design from both software and hardware perspectives.
Reasoning with knowledge expressed in natural language and Knowledge Bases (KBs) is a major challenge for Artificial Intelligence, with applications in machine reading, dialogue, and question answering. General neural architectures that jointly learn representations and transformations of text are very data-inefficient, and it is hard to analyse their reasoning process. These issues are addressed by end-to-end differentiable reasoning systems such as Neural Theorem Provers (NTPs), although they can only be used with small-scale symbolic KBs. In this paper we first propose Greedy NTPs (GNTPs), an extension to NTPs addressing their complexity and scalability limitations, thus making them applicable to real-world datasets. This result is achieved by dynamically constructing the computation graph of NTPs and including only the most promising proof paths during inference, thus obtaining orders of magnitude more efficient models. Then, we propose a novel approach for jointly reasoning over KBs and textual mentions, by embedding logic facts and natural language sentences in a shared embedding space. We show that GNTPs perform on par with NTPs at a fraction of their cost while achieving competitive link prediction results on large datasets, providing explanations for predictions, and inducing interpretable models. Source code, datasets, and supplementary material are available online at //github.com/uclnlp/gntp.
Deep learning has penetrated all aspects of our lives and brought us great convenience. However, the process of building a high-quality deep learning system for a specific task is not only time-consuming but also requires lots of resources and relies on human expertise, which hinders the development of deep learning in both industry and academia. To alleviate this problem, a growing number of research projects focus on automated machine learning (AutoML). In this paper, we provide a comprehensive and up-to-date study on the state-of-the-art AutoML. First, we introduce the AutoML techniques in details according to the machine learning pipeline. Then we summarize existing Neural Architecture Search (NAS) research, which is one of the most popular topics in AutoML. We also compare the models generated by NAS algorithms with those human-designed models. Finally, we present several open problems for future research.
This paper surveys the machine learning literature and presents machine learning as optimization models. Such models can benefit from the advancement of numerical optimization techniques which have already played a distinctive role in several machine learning settings. Particularly, mathematical optimization models are presented for commonly used machine learning approaches for regression, classification, clustering, and deep neural networks as well new emerging applications in machine teaching and empirical model learning. The strengths and the shortcomings of these models are discussed and potential research directions are highlighted.
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