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Retrosynthetic planning is a fundamental problem in chemistry for finding a pathway of reactions to synthesize a target molecule. Recently, search algorithms have shown promising results for solving this problem by using deep neural networks (DNNs) to expand their candidate solutions, i.e., adding new reactions to reaction pathways. However, the existing works on this line are suboptimal; the retrosynthetic planning problem requires the reaction pathways to be (a) represented by real-world reactions and (b) executable using "building block" molecules, yet the DNNs expand reaction pathways without fully incorporating such requirements. Motivated by this, we propose an end-to-end framework for directly training the DNNs towards generating reaction pathways with the desirable properties. Our main idea is based on a self-improving procedure that trains the model to imitate successful trajectories found by itself. We also propose a novel reaction augmentation scheme based on a forward reaction model. Our experiments demonstrate that our scheme significantly improves the success rate of solving the retrosynthetic problem from 86.84% to 96.32% while maintaining the performance of DNN for predicting valid reactions.

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We present a metric space approach for high-dimensional sample-based trajectory planning. Sample-based methods such as RRT and its variants have been widely used in robotic applications and beyond, but the convergence of such methods is known only for the specific cases of holonomic systems and sub-Riemannian non-holonomic systems. Here, we present a more general theory using a metric-based approach and prove the algorithm's convergence for Euclidean and non-Euclidean spaces. The extended convergence theory is valid for joint planning of multiple heterogeneous holonomic or non-holonomic agents in a crowded environment in the presence of obstacles. We demonstrate the method both using abstract metric spaces ($ell^p$ geometries and fractal Sierpinski gasket) and using a multi-vehicle Reeds-Shepp vehicle system. For multi-vehicle systems, the degree of simultaneous motion can be adjusted by varying t.he metric on the joint state space, and we demonstrate the effects of this choice on the resulting choreographies.

Point cloud registration is a fundamental problem in 3D computer vision. In this paper, we cast point cloud registration into a planning problem in reinforcement learning, which can seek the transformation between the source and target point clouds through trial and error. By modeling the point cloud registration process as a Markov decision process (MDP), we develop a latent dynamic model of point clouds, consisting of a transformation network and evaluation network. The transformation network aims to predict the new transformed feature of the point cloud after performing a rigid transformation (i.e., action) on it while the evaluation network aims to predict the alignment precision between the transformed source point cloud and target point cloud as the reward signal. Once the dynamic model of the point cloud is trained, we employ the cross-entropy method (CEM) to iteratively update the planning policy by maximizing the rewards in the point cloud registration process. Thus, the optimal policy, i.e., the transformation between the source and target point clouds, can be obtained via gradually narrowing the search space of the transformation. Experimental results on ModelNet40 and 7Scene benchmark datasets demonstrate that our method can yield good registration performance in an unsupervised manner.

Recently there have been a lot of interests in introducing UAVs for a wide range of applications, making ensuring safety of multi-vehicle systems a highly crucial problem. Hamilton-Jacobi (HJ) reachability is a promising tool for analyzing safety of vehicles for low-dimensional systems. However, reachability suffers from the curse of dimensionality, making its direct application to more than two vehicles intractable. Recent works have made it tractable to guarantee safety for 3 and 4 vehicles with reachability. However, the number of vehicles safety can be guaranteed for remains small. In this paper, we propose a novel reachability-based approach that guarantees safety for any number of vehicles while vehicles complete their objectives of visiting multiple targets efficiently, given any K-vehicle collision avoidance algorithm where K can in general be a small number. We achieve this by developing an approach to group vehicles into clusters efficiently and a control strategy that guarantees safety for any in-cluster and cross-cluster pair of vehicles for all time. Our proposed method is scalable to large number of vehicles with little computation overhead. We demonstrate our proposed approach with a simulation on 15 vehicles. In addition, we contribute a more general solution to the 3-vehicle collision avoidance problem from a past recent work, show that the prior work is a special case of our proposed generalization, and prove its validity.

Due to changes in model dynamics or unexpected disturbances, an autonomous robotic system may experience unforeseen challenges during real-world operations which may affect its safety and intended behavior: in particular actuator and system failures and external disturbances are among the most common causes of degraded mode of operation. To deal with this problem, in this work, we present a meta-learning-based approach to improve the trajectory tracking performance of an unmanned aerial vehicle (UAV) under actuator faults and disturbances which have not been previously experienced. Our approach leverages meta-learning to train a model that is easily adaptable at runtime to make accurate predictions about the system's future state. A runtime monitoring and validation technique is proposed to decide when the system needs to adapt its model by considering a data pruning procedure for efficient learning. Finally, the reference trajectory is adapted based on future predictions by borrowing feedback control logic to make the system track the original and desired path without needing to access the system's controller. The proposed framework is applied and validated in both simulations and experiments on a faulty UAV navigation case study demonstrating a drastic increase in tracking performance.

Collaborative filtering (CF), as a fundamental approach for recommender systems, is usually built on the latent factor model with learnable parameters to predict users' preferences towards items. However, designing a proper CF model for a given data is not easy, since the properties of datasets are highly diverse. In this paper, motivated by the recent advances in automated machine learning (AutoML), we propose to design a data-specific CF model by AutoML techniques. The key here is a new framework that unifies state-of-the-art (SOTA) CF methods and splits them into disjoint stages of input encoding, embedding function, interaction function, and prediction function. We further develop an easy-to-use, robust, and efficient search strategy, which utilizes random search and a performance predictor for efficient searching within the above framework. In this way, we can combinatorially generalize data-specific CF models, which have not been visited in the literature, from SOTA ones. Extensive experiments on five real-world datasets demonstrate that our method can consistently outperform SOTA ones for various CF tasks. Further experiments verify the rationality of the proposed framework and the efficiency of the search strategy. The searched CF models can also provide insights for exploring more effective methods in the future

We present Neural A*, a novel data-driven search method for path planning problems. Despite the recent increasing attention to data-driven path planning, a machine learning approach to search-based planning is still challenging due to the discrete nature of search algorithms. In this work, we reformulate a canonical A* search algorithm to be differentiable and couple it with a convolutional encoder to form an end-to-end trainable neural network planner. Neural A* solves a path planning problem by encoding a problem instance to a guidance map and then performing the differentiable A* search with the guidance map. By learning to match the search results with ground-truth paths provided by experts, Neural A* can produce a path consistent with the ground truth accurately and efficiently. Our extensive experiments confirmed that Neural A* outperformed state-of-the-art data-driven planners in terms of the search optimality and efficiency trade-off, and furthermore, successfully predicted realistic human trajectories by directly performing search-based planning on natural image inputs.

Interpretation of Deep Neural Networks (DNNs) training as an optimal control problem with nonlinear dynamical systems has received considerable attention recently, yet the algorithmic development remains relatively limited. In this work, we make an attempt along this line by reformulating the training procedure from the trajectory optimization perspective. We first show that most widely-used algorithms for training DNNs can be linked to the Differential Dynamic Programming (DDP), a celebrated second-order trajectory optimization algorithm rooted in the Approximate Dynamic Programming. In this vein, we propose a new variant of DDP that can accept batch optimization for training feedforward networks, while integrating naturally with the recent progress in curvature approximation. The resulting algorithm features layer-wise feedback policies which improve convergence rate and reduce sensitivity to hyper-parameter over existing methods. We show that the algorithm is competitive against state-ofthe-art first and second order methods. Our work opens up new avenues for principled algorithmic design built upon the optimal control theory.

Retrosynthetic planning is a critical task in organic chemistry which identifies a series of reactions that can lead to the synthesis of a target product. The vast number of possible chemical transformations makes the size of the search space very big, and retrosynthetic planning is challenging even for experienced chemists. However, existing methods either require expensive return estimation by rollout with high variance, or optimize for search speed rather than the quality. In this paper, we propose Retro*, a neural-based A*-like algorithm that finds high-quality synthetic routes efficiently. It maintains the search as an AND-OR tree, and learns a neural search bias with off-policy data. Then guided by this neural network, it performs best-first search efficiently during new planning episodes. Experiments on benchmark USPTO datasets show that, our proposed method outperforms existing state-of-the-art with respect to both the success rate and solution quality, while being more efficient at the same time.

We consider the task of learning the parameters of a {\em single} component of a mixture model, for the case when we are given {\em side information} about that component, we call this the "search problem" in mixture models. We would like to solve this with computational and sample complexity lower than solving the overall original problem, where one learns parameters of all components. Our main contributions are the development of a simple but general model for the notion of side information, and a corresponding simple matrix-based algorithm for solving the search problem in this general setting. We then specialize this model and algorithm to four common scenarios: Gaussian mixture models, LDA topic models, subspace clustering, and mixed linear regression. For each one of these we show that if (and only if) the side information is informative, we obtain parameter estimates with greater accuracy, and also improved computation complexity than existing moment based mixture model algorithms (e.g. tensor methods). We also illustrate several natural ways one can obtain such side information, for specific problem instances. Our experiments on real data sets (NY Times, Yelp, BSDS500) further demonstrate the practicality of our algorithms showing significant improvement in runtime and accuracy.

Querying graph structured data is a fundamental operation that enables important applications including knowledge graph search, social network analysis, and cyber-network security. However, the growing size of real-world data graphs poses severe challenges for graph databases to meet the response-time requirements of the applications. Planning the computational steps of query processing - Query Planning - is central to address these challenges. In this paper, we study the problem of learning to speedup query planning in graph databases towards the goal of improving the computational-efficiency of query processing via training queries.We present a Learning to Plan (L2P) framework that is applicable to a large class of query reasoners that follow the Threshold Algorithm (TA) approach. First, we define a generic search space over candidate query plans, and identify target search trajectories (query plans) corresponding to the training queries by performing an expensive search. Subsequently, we learn greedy search control knowledge to imitate the search behavior of the target query plans. We provide a concrete instantiation of our L2P framework for STAR, a state-of-the-art graph query reasoner. Our experiments on benchmark knowledge graphs including DBpedia, YAGO, and Freebase show that using the query plans generated by the learned search control knowledge, we can significantly improve the speed of STAR with negligible loss in accuracy.

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