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Molecular design and synthesis planning are two critical steps in the process of molecular discovery that we propose to formulate as a single shared task of conditional synthetic pathway generation. We report an amortized approach to generate synthetic pathways as a Markov decision process conditioned on a target molecular embedding. This approach allows us to conduct synthesis planning in a bottom-up manner and design synthesizable molecules by decoding from optimized conditional codes, demonstrating the potential to solve both problems of design and synthesis simultaneously. The approach leverages neural networks to probabilistically model the synthetic trees, one reaction step at a time, according to reactivity rules encoded in a discrete action space of reaction templates. We train these networks on hundreds of thousands of artificial pathways generated from a pool of purchasable compounds and a list of expert-curated templates. We validate our method with (a) the recovery of molecules using conditional generation, (b) the identification of synthesizable structural analogs, and (c) the optimization of molecular structures given oracle functions relevant to drug discovery.

Non-IID data present a tough challenge for federated learning. In this paper, we explore a novel idea of facilitating pairwise collaborations between clients with similar data. We propose FedAMP, a new method employing federated attentive message passing to facilitate similar clients to collaborate more. We establish the convergence of FedAMP for both convex and non-convex models, and propose a heuristic method to further improve the performance of FedAMP when clients adopt deep neural networks as personalized models. Our extensive experiments on benchmark data sets demonstrate the superior performance of the proposed methods.

This work considers the question of how convenient access to copious data impacts our ability to learn causal effects and relations. In what ways is learning causality in the era of big data different from -- or the same as -- the traditional one? To answer this question, this survey provides a comprehensive and structured review of both traditional and frontier methods in learning causality and relations along with the connections between causality and machine learning. This work points out on a case-by-case basis how big data facilitates, complicates, or motivates each approach.

Over the past few years, we have seen fundamental breakthroughs in core problems in machine learning, largely driven by advances in deep neural networks. At the same time, the amount of data collected in a wide array of scientific domains is dramatically increasing in both size and complexity. Taken together, this suggests many exciting opportunities for deep learning applications in scientific settings. But a significant challenge to this is simply knowing where to start. The sheer breadth and diversity of different deep learning techniques makes it difficult to determine what scientific problems might be most amenable to these methods, or which specific combination of methods might offer the most promising first approach. In this survey, we focus on addressing this central issue, providing an overview of many widely used deep learning models, spanning visual, sequential and graph structured data, associated tasks and different training methods, along with techniques to use deep learning with less data and better interpret these complex models --- two central considerations for many scientific use cases. We also include overviews of the full design process, implementation tips, and links to a plethora of tutorials, research summaries and open-sourced deep learning pipelines and pretrained models, developed by the community. We hope that this survey will help accelerate the use of deep learning across different scientific domains.

In this paper, we present a comprehensive review of the imbalance problems in object detection. To analyze the problems in a systematic manner, we introduce a problem-based taxonomy. Following this taxonomy, we discuss each problem in depth and present a unifying yet critical perspective on the solutions in the literature. In addition, we identify major open issues regarding the existing imbalance problems as well as imbalance problems that have not been discussed before. Moreover, in order to keep our review up to date, we provide an accompanying webpage which catalogs papers addressing imbalance problems, according to our problem-based taxonomy. Researchers can track newer studies on this webpage available at: //github.com/kemaloksuz/ObjectDetectionImbalance .

In this paper, we propose a deep reinforcement learning framework called GCOMB to learn algorithms that can solve combinatorial problems over large graphs. GCOMB mimics the greedy algorithm in the original problem and incrementally constructs a solution. The proposed framework utilizes Graph Convolutional Network (GCN) to generate node embeddings that predicts the potential nodes in the solution set from the entire node set. These embeddings enable an efficient training process to learn the greedy policy via Q-learning. Through extensive evaluation on several real and synthetic datasets containing up to a million nodes, we establish that GCOMB is up to 41% better than the state of the art, up to seven times faster than the greedy algorithm, robust and scalable to large dynamic networks.

Machine learning techniques have deeply rooted in our everyday life. However, since it is knowledge- and labor-intensive to pursue good learning performance, human experts are heavily involved in every aspect of machine learning. In order to make machine learning techniques easier to apply and reduce the demand for experienced human experts, automated machine learning (AutoML) has emerged as a hot topic with both industrial and academic interest. In this paper, we provide an up to date survey on AutoML. First, we introduce and define the AutoML problem, with inspiration from both realms of automation and machine learning. Then, we propose a general AutoML framework that not only covers most existing approaches to date but also can guide the design for new methods. Subsequently, we categorize and review the existing works from two aspects, i.e., the problem setup and the employed techniques. Finally, we provide a detailed analysis of AutoML approaches and explain the reasons underneath their successful applications. We hope this survey can serve as not only an insightful guideline for AutoML beginners but also an inspiration for future research.

In this paper, we propose a novel multi-task learning architecture, which incorporates recent advances in attention mechanisms. Our approach, the Multi-Task Attention Network (MTAN), consists of a single shared network containing a global feature pool, together with task-specific soft-attention modules, which are trainable in an end-to-end manner. These attention modules allow for learning of task-specific features from the global pool, whilst simultaneously allowing for features to be shared across different tasks. The architecture can be built upon any feed-forward neural network, is simple to implement, and is parameter efficient. Experiments on the CityScapes dataset show that our method outperforms several baselines in both single-task and multi-task learning, and is also more robust to the various weighting schemes in the multi-task loss function. We further explore the effectiveness of our method through experiments over a range of task complexities, and show how our method scales well with task complexity compared to baselines.

In this paper, we present a new method for detecting road users in an urban environment which leads to an improvement in multiple object tracking. Our method takes as an input a foreground image and improves the object detection and segmentation. This new image can be used as an input to trackers that use foreground blobs from background subtraction. The first step is to create foreground images for all the frames in an urban video. Then, starting from the original blobs of the foreground image, we merge the blobs that are close to one another and that have similar optical flow. The next step is extracting the edges of the different objects to detect multiple objects that might be very close (and be merged in the same blob) and to adjust the size of the original blobs. At the same time, we use the optical flow to detect occlusion of objects that are moving in opposite directions. Finally, we make a decision on which information we keep in order to construct a new foreground image with blobs that can be used for tracking. The system is validated on four videos of an urban traffic dataset. Our method improves the recall and precision metrics for the object detection task compared to the vanilla background subtraction method and improves the CLEAR MOT metrics in the tracking tasks for most videos.

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.