Is there a unified model for generating molecules considering different conditions, such as binding pockets and chemical properties? Although target-aware generative models have made significant advances in drug design, they do not consider chemistry conditions and cannot guarantee the desired chemical properties. Unfortunately, merging the target-aware and chemical-aware models into a unified model to meet customized requirements may lead to the problem of negative transfer. Inspired by the success of multi-task learning in the NLP area, we use prefix embeddings to provide a novel generative model that considers both the targeted pocket's circumstances and a variety of chemical properties. All conditional information is represented as learnable features, which the generative model subsequently employs as a contextual prompt. Experiments show that our model exhibits good controllability in both single and multi-conditional molecular generation. The controllability enables us to outperform previous structure-based drug design methods. More interestingly, we open up the attention mechanism and reveal coupling relationships between conditions, providing guidance for multi-conditional molecule generation.
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ACM/IEEE第23屆模型驅動工程語言和系統國際會議，是模型驅動軟件和系統工程的首要會議系列，由ACM-SIGSOFT和IEEE-TCSE支持組織。自1998年以來，模型涵蓋了建模的各個方面，從語言和方法到工具和應用程序。模特的參加者來自不同的背景，包括研究人員、學者、工程師和工業專業人士。MODELS 2019是一個論壇，參與者可以圍繞建模和模型驅動的軟件和系統交流前沿研究成果和創新實踐經驗。今年的版本將為建模社區提供進一步推進建模基礎的機會，并在網絡物理系統、嵌入式系統、社會技術系統、云計算、大數據、機器學習、安全、開源等新興領域提出建模的創新應用以及可持續性。
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Large-scale text-to-image generation models have achieved remarkable progress in synthesizing high-quality, feature-rich images with high resolution guided by texts. However, these models often struggle with novel concepts, eg, new styles, object entities, etc. Although recent attempts have employed fine-tuning or prompt-tuning strategies to teach the pre-trained diffusion model novel concepts from a reference image set,they have the drawback of overfitting to the given reference images, particularly in one-shot applications, which is harmful to generate diverse and high-quality images while maintaining generation controllability. To tackle this challenge, we present a simple yet effective method called DreamArtist, which employs a positive-negative prompt-tuning learning strategy. Specifically, DreamArtist incorporates both positive and negative embeddings and jointly trains them. The positive embedding aggressively captures the salient characteristics of the reference image to drive diversified generation and the negative embedding rectifies inadequacies from the positive embedding. It learns not only what is correct, but also what can be avoided or improved. We have conducted extensive experiments and evaluated the proposed method from image similarity and diversity, generation controllability, and style cloning. And our DreamArtist has achieved a superior generation performance over existing methods. Besides, our additional evaluation on extended tasks, including concept compositions and prompt-guided image editing, demonstrates its effectiveness for more applications.
Given a piece of text, a video clip and a reference audio, the movie dubbing (also known as visual voice clone V2C) task aims to generate speeches that match the speaker's emotion presented in the video using the desired speaker voice as reference. V2C is more challenging than conventional text-to-speech tasks as it additionally requires the generated speech to exactly match the varying emotions and speaking speed presented in the video. Unlike previous works, we propose a novel movie dubbing architecture to tackle these problems via hierarchical prosody modelling, which bridges the visual information to corresponding speech prosody from three aspects: lip, face, and scene. Specifically, we align lip movement to the speech duration, and convey facial expression to speech energy and pitch via attention mechanism based on valence and arousal representations inspired by recent psychology findings. Moreover, we design an emotion booster to capture the atmosphere from global video scenes. All these embeddings together are used to generate mel-spectrogram and then convert to speech waves via existing vocoder. Extensive experimental results on the Chem and V2C benchmark datasets demonstrate the favorable performance of the proposed method. The source code and trained models will be released to the public.
Recent approaches build on implicit neural representations (INRs) to propose generative models over function spaces. However, they are computationally costly when dealing with inference tasks, such as missing data imputation, or directly cannot tackle them. In this work, we propose a novel deep generative model, named VAMoH. VAMoH combines the capabilities of modeling continuous functions using INRs and the inference capabilities of Variational Autoencoders (VAEs). In addition, VAMoH relies on a normalizing flow to define the prior, and a mixture of hypernetworks to parametrize the data log-likelihood. This gives VAMoH a high expressive capability and interpretability. Through experiments on a diverse range of data types, such as images, voxels, and climate data, we show that VAMoH can effectively learn rich distributions over continuous functions. Furthermore, it can perform inference-related tasks, such as conditional super-resolution generation and in-painting, as well or better than previous approaches, while being less computationally demanding.
During brain tumour resection, localising cancerous tissue and delineating healthy and pathological borders is challenging, even for experienced neurosurgeons and neuroradiologists. Intraoperative imaging is commonly employed for determining and updating surgical plans in the operating room. Ultrasound (US) has presented itself a suitable tool for this task, owing to its ease of integration into the operating room and surgical procedure. However, widespread establishment of this tool has been limited because of the difficulty of anatomy localisation and data interpretation. In this work, we present a robotic framework designed and tested on a soft-tissue-mimicking brain phantom, simulating intraoperative US (iUS) scanning during brain tumour surgery.
We employ Natural Language Processing techniques to analyse 377808 English song lyrics from the "Two Million Song Database" corpus, focusing on the expression of sexism across five decades (1960-2010) and the measurement of gender biases. Using a sexism classifier, we identify sexist lyrics at a larger scale than previous studies using small samples of manually annotated popular songs. Furthermore, we reveal gender biases by measuring associations in word embeddings learned on song lyrics. We find sexist content to increase across time, especially from male artists and for popular songs appearing in Billboard charts. Songs are also shown to contain different language biases depending on the gender of the performer, with male solo artist songs containing more and stronger biases. This is the first large scale analysis of this type, giving insights into language usage in such an influential part of popular culture.
Existing knowledge graph (KG) embedding models have primarily focused on static KGs. However, real-world KGs do not remain static, but rather evolve and grow in tandem with the development of KG applications. Consequently, new facts and previously unseen entities and relations continually emerge, necessitating an embedding model that can quickly learn and transfer new knowledge through growth. Motivated by this, we delve into an expanding field of KG embedding in this paper, i.e., lifelong KG embedding. We consider knowledge transfer and retention of the learning on growing snapshots of a KG without having to learn embeddings from scratch. The proposed model includes a masked KG autoencoder for embedding learning and update, with an embedding transfer strategy to inject the learned knowledge into the new entity and relation embeddings, and an embedding regularization method to avoid catastrophic forgetting. To investigate the impacts of different aspects of KG growth, we construct four datasets to evaluate the performance of lifelong KG embedding. Experimental results show that the proposed model outperforms the state-of-the-art inductive and lifelong embedding baselines.
Graph machine learning has been extensively studied in both academic and industry. However, as the literature on graph learning booms with a vast number of emerging methods and techniques, it becomes increasingly difficult to manually design the optimal machine learning algorithm for different graph-related tasks. To tackle the challenge, automated graph machine learning, which aims at discovering the best hyper-parameter and neural architecture configuration for different graph tasks/data without manual design, is gaining an increasing number of attentions from the research community. In this paper, we extensively discuss automated graph machine approaches, covering hyper-parameter optimization (HPO) and neural architecture search (NAS) for graph machine learning. We briefly overview existing libraries designed for either graph machine learning or automated machine learning respectively, and further in depth introduce AutoGL, our dedicated and the world's first open-source library for automated graph machine learning. Last but not least, we share our insights on future research directions for automated graph machine learning. This paper is the first systematic and comprehensive discussion of approaches, libraries as well as directions for automated graph machine learning.
Training machine learning models in a meaningful order, from the easy samples to the hard ones, using curriculum learning can provide performance improvements over the standard training approach based on random data shuffling, without any additional computational costs. Curriculum learning strategies have been successfully employed in all areas of machine learning, in a wide range of tasks. However, the necessity of finding a way to rank the samples from easy to hard, as well as the right pacing function for introducing more difficult data can limit the usage of the curriculum approaches. In this survey, we show how these limits have been tackled in the literature, and we present different curriculum learning instantiations for various tasks in machine learning. We construct a multi-perspective taxonomy of curriculum learning approaches by hand, considering various classification criteria. We further build a hierarchical tree of curriculum learning methods using an agglomerative clustering algorithm, linking the discovered clusters with our taxonomy. At the end, we provide some interesting directions for future work.
Inferring missing links in knowledge graphs (KG) has attracted a lot of attention from the research community. In this paper, we tackle a practical query answering task involving predicting the relation of a given entity pair. We frame this prediction problem as an inference problem in a probabilistic graphical model and aim at resolving it from a variational inference perspective. In order to model the relation between the query entity pair, we assume that there exists an underlying latent variable (paths connecting two nodes) in the KG, which carries the equivalent semantics of their relations. However, due to the intractability of connections in large KGs, we propose to use variation inference to maximize the evidence lower bound. More specifically, our framework (\textsc{Diva}) is composed of three modules, i.e. a posterior approximator, a prior (path finder), and a likelihood (path reasoner). By using variational inference, we are able to incorporate them closely into a unified architecture and jointly optimize them to perform KG reasoning. With active interactions among these sub-modules, \textsc{Diva} is better at handling noise and coping with more complex reasoning scenarios. In order to evaluate our method, we conduct the experiment of the link prediction task on multiple datasets and achieve state-of-the-art performances on both datasets.
Multi-view networks are ubiquitous in real-world applications. In order to extract knowledge or business value, it is of interest to transform such networks into representations that are easily machine-actionable. Meanwhile, network embedding has emerged as an effective approach to generate distributed network representations. Therefore, we are motivated to study the problem of multi-view network embedding, with a focus on the characteristics that are specific and important in embedding this type of networks. In our practice of embedding real-world multi-view networks, we identify two such characteristics, which we refer to as preservation and collaboration. We then explore the feasibility of achieving better embedding quality by simultaneously modeling preservation and collaboration, and propose the mvn2vec algorithms. With experiments on a series of synthetic datasets, an internal Snapchat dataset, and two public datasets, we further confirm the presence and importance of preservation and collaboration. These experiments also demonstrate that better embedding can be obtained by simultaneously modeling the two characteristics, while not over-complicating the model or requiring additional supervision.
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