Tree Search Research Articles

Retrosynthesis Zero: Self-Improving Global Synthesis Planning Using Reinforcement Learning.

The field of computer-aided synthesis planning (CASP) has witnessed significant growth in recent years. Still, many CASP programs rely on large data sets to train neural networks, resulting in limitations due to the data quality and prior knowledge from chemists. In response, we propose Retrosynthesis Zero (ReSynZ), a reaction template-based method that combines Monte Carlo Tree Search with reinforcement learning inspired by AlphaGo Zero. Unlike other single-step reaction template-based CASP methods, ReSynZ takes complete synthesis paths for complex molecules, determined by reaction rules, as input for training the neural network. ReSynZ enables neural networks trained with relatively small reaction data sets (tens of thousands of data) to generate multiple synthesis pathways for a target molecule and suggest possible reaction conditions. On multiple data sets of molecular retrosynthesis, ReSynZ demonstrates excellent predictive performance compared to existing algorithms. The advantages, such as self-improving model features, flexible reward settings, the potential to surpass human limitations in chemical synthesis route planning, and others, make ReSynZ a valuable tool in chemical synthesis design.

Multi-step carbon emissions forecasting model for industrial process based on a new strategy and machine learning methods

The rising industrial sector capacity increases carbon emissions, necessitating a low-carbon transformation for global sustainability. Accurate multi-step forecasting of industrial carbon emissions is crucial for optimizing production, reducing energy consumption, improving efficiency, and achieving decarbonization. However, current forecasting faces challenges like model uncertainty and low accuracy with multi forecasting steps. To address these issues, this study proposed a multi-step carbon emissions forecasting model for industrial processes. Firstly, a new multi-step forecasting strategy framework was proposed. Secondly, SHapley Additive exPlanations (SHAP) and lagged autocorrelation analysis were used to extract key features affecting industrial carbon emissions. On this basis, the grey model, autoregressive moving average (ARMA) model, and least squares support vector machine (LSSVM) method were used to build forecasting models separately. The weights of the three models were solved using the induced ordered weighted average operator and the Monte Carlo search tree (MCST) method. The final forecasting results were obtained by using the weighted summation method. The data collected from the real industry were used to validate the proposed model. The results showed that the proposed model could accurately forecast industrial carbon emissions within 12 steps and its MAPE is less than 10%. The proposed multi-step industrial carbon emissions forecasting model can provide data support for industrial energy saving, carbon reduction, and green and sustainable development.

Cooperative control method of multiple spacecraft formation based on graphtheory

Spacecraft cluster is a new way of multi-vehicle cooperation and a major problem in the current space distribution system. A large number of core technologies of spacecraft cluster technology need to be simulated, analyzed and verified on the ground. On this basis, this article proposes the construction of a spacecraft system model and a dynamic model, and designs a path planning method that combines the spacecraft system model with the a* algorithm. And use the Morphin search tree algorithm to improve the A-star algorithm, and then simulate and analyze the spacecraft formation control scheme. The simulation results of trajectory planning show that after running the model for 21 ms, the improved A* algorithm achieved the expected error. Its MAE value is 10 - 4, achieving good path planning effect. The research plan can effectively achieve control of spacecraft formation and meet the needs of collaborative tasks and navigation route planning.

Enhancing Autonomous Underwater Vehicle Decision Making through Intelligent Task Planning and Behavior Tree Optimization

The expansion of underwater scenarios and missions highlights the crucial need for autonomous underwater vehicles (AUVs) to make informed decisions. Therefore, developing an efficient decision-making framework is vital to enhance productivity in executing complex tasks within tight time constraints. This paper delves into task planning and reconstruction within the AUV control decision system to enable intelligent completion of intricate underwater tasks. Behavior trees (BTs) offer a structured approach to organizing the switching structure of a hybrid dynamical system (HDS), originally introduced in the computer game programming community. In this research, an intelligent search algorithm, MCTS-QPSO (Monte Carlo tree search and quantum particle swarm optimization), is proposed to bolster the AUV’s capacity in planning complex task decision control systems. This algorithm tackles the issue of the time-consuming manual design of control systems by effectively integrating BTs. By assessing a predefined set of subtasks and actions in tandem with the complex task scenario, a reward function is formulated for MCTS to pinpoint the optimal subtree set. The QPSO algorithm is then leveraged for subtree integration, treating it as an optimal path search problem from the root node to the leaf node. This process optimizes the search subtree, thereby enhancing the robustness and security of the control architecture. To expedite search speed and algorithm convergence, this paper recommends reducing the search space by pre-grouping conditions and states within the behavior tree. The efficacy and superiority of the proposed algorithm are validated through security and timeliness evaluations of the BT, along with comparisons with other algorithms for automatic AUV decision control behavior tree design. Ultimately, the effectiveness and superiority of the proposed algorithm are corroborated through simulations on a multi-AUV complex task platform, showcasing its practical applicability and efficiency in real-world underwater scenarios.

Optimizing Resource Allocation in Cloud Computing Using Machine Learning

Purpose: A key component of large-scale distributed computing is the allocation of resources, as computer networks cooperate to address complex optimization problems. To get the most out of computers in general, or throughput, is the goal of resource allocation in this case. When it comes to distributed computing, there are two main varieties: grid computing and cloud computing. In grid computing, many geographically dispersed clusters are linked and made available to the general public. Materials and Methods: We looked at Monte Carlo Tree Search and Long-Short Term Memory and examined how efficient they were. By maintaining consistent traffic patterns, the simulation demonstrated that MCTS performance was improved. However, such a strategy is difficult to implement due to the potential speed with which traffic patterns may alter. A successful service level agreement (SLA) was achieved, and the issue was shown to be fixable using LSTM. We compare the suggested model to different load-balancing algorithms to find the one that best allocates resources. Findings: The results show that compared to the state-of-the-art models, the suggested model achieves an accuracy rate that is 10-15% higher. The suggested model lowers the error percentage rate of the average request blocking likelihood of traffic load by around 9.5-10.2% when compared to the predictions of existing models. Therefore, the proposed method has the potential to enhance network utilization by reducing the amount of time required by memory and the central processing unit. Implications to Theory, Practice and Policy: One advantage of the new method is a more robust forecasting strategy in comparison to earlier models. Using firefly algorithms, future research will construct a cloud data center that employs a variety of heuristics and machine learning methodologies to load balance the energy cloud (Oshawa et al., 2022).

EPSMR: An efficient privacy-preserving semantic-aware multi-keyword ranked search scheme in cloud

Traditional privacy-preserving search schemes have commonly used the TF-IDF model, which relies on keyword frequency statistics but neglects the semantic relationships between and documents. In recent years, a few secure multi-keyword ranked search schemes over encrypted cloud data have considered the data semantics. However, the search efficiency of these schemes can still be improved. This paper presents an efficient privacy-preserving semantic-aware multi-keyword ranked search scheme (EPSMR) over encrypted cloud data. EPSMR utilizes the LDA topic model to discover hidden semantic information in documents and convert documents into vector representations. vector encryption by using the secure inner product is employed to implement the privacy-preserving semantic relevance score computation between search keywords and documents. To achieve efficient multi-keyword searches, the bisecting k-means algorithm and search tree structure are introduced to design a novel ω-way balanced search tree index which benefits finding search results quickly. to further improve the search efficiency, a filtering-threshold lookup table is presented, which can be used to prune unqualified sub-trees in advance. The experimental results show the superior performance of the proposed scheme compared to existing schemes in terms of both semantic search precision and search time cost.

3D/2D Vessel Registration Based on Monte Carlo Tree Search and Manifold Regularization.

The augmented intra-operative real-time imaging in vascular interventional surgery, which is generally performed by projecting preoperative computed tomography angiography images onto intraoperative digital subtraction angiography (DSA) images, can compensate for the deficiencies of DSA-based navigation, such as lack of depth information and excessive use of toxic contrast agents. 3D/2D vessel registration is the critical step in image augmentation. A 3D/2D registration method based on vessel graph matching is proposed in this study. For rigid registration, the matching of vessel graphs can be decomposed into continuous states, thus 3D/2D vascular registration is formulated as a search tree problem. The Monte Carlo tree search method is applied to find the optimal vessel matching associated with the highest rigid registration score. For nonrigid registration, we propose a novel vessel deformation model based on manifold regularization. This model incorporates the smoothness constraint of vessel topology into the objective function. Furthermore, we derive simplified gradient formulas that enable fast registration. The proposed technique undergoes evaluation against seven rigid and three nonrigid methods using a variety of data - simulated, algorithmically generated, and manually annotated - across three vascular anatomies: the hepatic artery, coronary artery, and aorta. Our findings show the proposed method's resistance to pose variations, noise, and deformations, outperforming existing methods in terms of registration accuracy and computational efficiency. The proposed method demonstrates average registration errors of 2.14 mm and 0.34 mm for rigid and nonrigid registration, and an average computation time of 0.51 s.

X-OpenMP — eXtreme fine-grained tasking using lock-less work stealing

Processors with 100s of threads of execution are among the state-of-the-art in high-end computing systems. This transition to many-core computing has required the community to develop new algorithms to overcome significant latency bottlenecks through massive concurrency. However, implementing efficient parallel runtimes that can scale up to high concurrency levels with extremely fine-grained tasks remains a challenge. Existing techniques do not scale to a large number of threads due to the high cost of synchronization in concurrent data structures. We present a thorough analysis of various synchronization mechanisms including mutex, semaphore, spinlock and atomic fetch-and-add that are typically used to build concurrent data structures in task-parallel runtime systems. To overcome these limitations, in a recent work we proposed XQueue, a novel lock-less concurrent queuing system with relaxed ordering semantics that is geared towards realizing scalability up to hundreds of concurrent threads. In this work, we extend XQueue and present X-OpenMP, a library for enabling extremely fine-grained parallelism on modern many-core systems with hundreds of cores. Work stealing is a popular choice for load balancing in task-based runtime systems as it efficiently distributes the load across worker threads; however, traditional approaches rely on synchronization primitives and thus work stealing can incur overheads. Here we implement a lock-less algorithm for work stealing for total-store order (TSO) memory architectures and evaluate the performance using micro and macro benchmarks. We compare the performance of X-OpenMP with native LLVM OpenMP, GNU OpenMP, OpenCilk and oneTBB implementations using task-based linear algebra routines from PLASMA numerical library, Strassen’s matrix multiplication from the BOTS Benchmark Suite, and the Unbalanced Tree Search benchmark. Applications parallelized using OpenMP can run without modification by simply linking against the X-OpenMP library. X-OpenMP achieves up to 40X speedup compared to GNU OpenMP, up to 2X speedup compared to the native LLVM OpenMP, up to 6X speedup compared to OpenCilk and up to 5X speedup compared to oneTBB implementations. The tasking overheads in X-OpenMP are reduced by 50% compared to the native LLVM OpenMP.

An Efficient Search on Cloud Images with Blockchain Technology

A key task in computer vision is image retrieval, which has wide-ranging applications across multiple domains. Using query picture features, this abstract proposes an image retrieval approach that focuses on the widely used Scale-Invariant Feature Transform (SIFT) algorithm for feature extraction and distance calculation. The suggested method starts by extracting SIFT features from a set of photos, building a keypoints and descriptor database. By capturing the unique qualities of nearby image regions, these features enable reliable matching and retrieval. The security of private cloud data, which includes query queries, the search tree, and outsourced photographs, is another major issue. Use a feature extraction method first for integrated picture features, which are composed of fundamental components like colour and shape. In particular, because the proposed method uses a balancing index tree, it can achieve logarithmic search time. Second, the picture and query feature are encrypted using the secure inner product. Include a system for determining duplicate picture material as well. When given a query image, SIFT feature extraction is applied to it, producing keypoints and descriptors that correspond to its visual characteristics. Next, a distance computation method like Euclidean distance is used to compare the features of the database photos with the query image features. The similarity between the query image and the database images is measured through this comparison. The retrieved photos are ranked in order of similarity to the query image based on the calculated distances. Search results with lesser distances between images are deemed more similar and are displayed first. To locate visually related images in huge databases, the image retrieval system that uses SIFT feature extraction and distance calculation provides a reliable and effective solution. It contributes to developments in multimedia retrieval, visual analytics, and picture understanding by enabling applications like content-based image search, image recommendation systems, and image clustering.

Extending the coverage of user-diversified IM-DD PON by FDM: a mathematical model with experimental verification.

Future passive optical networks (PONs) call for more flexibility to support diversified users with various rate demands and link qualities. Using traditional time-division multiplexing (TDM), the concept of a flexible rate PON was proposed to accommodate more users with link diversity by rate adaptation. In this Letter, we reveal the PON coverage can be further extended through frequency-division multiplexing (FDM) in the presence of multiuser diversity, namely, (i) there exist users with frequency-dependent link conditions and (ii) the link conditions exhibit disparity among users. We build a mathematical model and propose an optimization algorithm based on the binary tree search to optimize diversity gain. We experimentally verify its feasibility by studying the diversity gain concerning chromatic dispersion, optical path loss, and signal-to-noise ratio (SNR) variation in a 200G-class intensity-modulation direct-detection (IM-DD) system.

An investigation of belief-free DRL and MCTS for inspection and maintenance planning

We propose a novel Deep Reinforcement Learning (DRL) architecture for sequential decision processes under uncertainty, as encountered in inspection and maintenance (I &M) planning. Unlike other DRL algorithms for (I &M) planning, the proposed +RQN architecture dispenses with computing the belief state and directly handles erroneous observations instead. We apply the algorithm to a basic I &M planning problem for a one-component system subject to deterioration. In addition, we investigate the performance of Monte Carlo tree search for the I &M problem and compare it to the +RQN. The comparison includes a statistical analysis of the two methods’ resulting policies, as well as their visualization in the belief space.

A Comprehensive Evaluation and Comparison of Enhanced Learning Methods

This paper provides a comprehensive evaluation and comparison of current reinforcement learning methods. By analyzing the strengths and weaknesses of the main methods, such as value function-based, strategy gradient-based, and value and strategy-based methods, the differences in their performances on standard problems and the applicable scenarios are explored. Meanwhile, other methods such as Monte Carlo Tree Search (MCTS) and evolutionary methods are also briefly introduced. Through the research and analysis in this paper, it provides reference and guidance for choosing appropriate reinforcement learning methods, and promotes the development and application of reinforcement learning techniques in practical applications.

Characterisation of a Novel Insect-Specific Virus Discovered in Rice Thrips, Haplothrips aculeatus.

Insects constitute the largest proportion of animals on Earth and act as significant reservoirs and vectors in disease transmission. Rice thrips (Haplothrips aculeatus, family Phlaeothripidae) are one of the most common pests in agriculture. In this study, the full genome sequence of a novel Ollusvirus, provisionally named "Rice thrips ollusvirus 1" (RTOV1), was elucidated using transcriptome sequencing and the rapid amplification of cDNA ends (RACE). A homology search and phylogenetic tree analysis revealed that the newly identified virus is a member of the family Aliusviridae (order Jingchuvirales). The genome of RTOV1 contains four predicted open reading frames (ORFs), including a polymerase protein (L, 7590 nt), a glycoprotein (G, 4206 nt), a nucleocapsid protein (N, 2415 nt) and a small protein of unknown function (291 nt). All of the ORFs are encoded by the complementary genome, suggesting that the virus is a negative-stranded RNA virus. Phylogenetic analysis using polymerase sequences suggested that RTOV1 was closely related to ollusvirus 1. Deep small RNA sequencing analysis reveals a significant accumulation of small RNAs derived from RTOV1, indicating that the virus replicated in the insect. According to our understanding, this is the first report of an Ollusvirus identified in a member of the insect family Phlaeothripidae. The characterisation and discovery of RTOV1 is a significant contribution to the understanding of Ollusvirus diversity in insects.

PLANES4LOD2: Reconstruction of LoD-2 building models using a depth attention-based fully convolutional neural network

Level of detail (LoD)-2 reconstruction is an inevitable task in digital twin-related applications such as disaster management, flood simulation, landslide simulation and solar panel recommendation. However, there is a lack of capable methods that can exploit fine details in RGB imagery and mitigate noise in photogrammetric digital surface models (DSMs). Our investigation is focused on the use of roof planes to achieve a geometrically complete and correct, and topologically consistent LoD-2 building reconstruction. Using UNet with the EfficientNet-B3 backbone, the developed approach starts with jointly predicting building sections and roof planes from the orthorectified RGB imagery and a photogrammetric DSM. The detected sections and planes are then vectorized by employing tree search and simplified with the Douglas Peucker algorithm. Subsequently, height values from the noisy input DSM and the vectorized image-based (and simplified) roof planes are used to derive 3D-planes. Finally, the building model is formed by computing plane intersections as the ridge lines. This study demonstrates that a well-designed depth attention module (DAM), which is the bottleneck of the UNet, can achieve a very good use of both spectral and depth features. The resultant 1-to-n correspondence between building section and roof plane benefits accurate and consistent building model reconstruction. Furthermore, it leads to a superior generalization capability of the proposed method. Experiments with 1437 buildings from the cities Cologne and Braunschweig, Germany, demonstrate the success of the proposed workflow in reconstructing compound buildings with complex roof structures. The achieved geometric mean absolute error (MAE) is 1.06m and 0.24m respectively. Comprehensive comparative evaluations showcase the superiority of the approach in terms of geometric completeness and accuracy, and topological consistence with. The improvement over SAT2LOD2 (Gui and Qin, 2021) is 1.12m in Cologne (data accessible at https://github.com/dlrPHS/GPUB) and 0.47m in Braunschweig in geometrical MAE.

Accelerated Sequence Design of Star Block Copolymers: An Unbiased Exploration Strategy via Fusion of Molecular Dynamics Simulations and Machine Learning.

Star block copolymers (s-BCPs) have potential applications as novel surfactants or amphiphiles for emulsification, compatibilization, chemical transformations, and separations. s-BCPs have chain architectures where three or more linear diblock copolymer arms comprised of two chemically distinct linear polymers, e.g., solvophobic and solvophilic chains, are covalently joined at one point. The chemical composition of each of the subunit polymer chains comprising the arms, their molecular weights, and the number of arms can be varied to tailor the surface and interfacial activity of these architecturally unique molecules. This makes identification of the optimal s-BCP design nontrivial as the total number of plausible s-BCP architectures is experimentally or computationally intractable. In this work, we use molecular dynamics (MD) simulations coupled with a reinforcement learning-based Monte Carlo tree search (MCTS) to identify s-BCP designs that minimize the interfacial tension between polar and nonpolar solvents. We first validate the MCTS approach for the design of small- and medium-sized s-BCPs and then use it to efficiently identify sequences of copolymer blocks for large-sized s-BCPs. The structural origins of interfacial tension in these systems are also identified by using the configurations obtained from MD simulations. Chemical insights into the arrangement of copolymer blocks that promote lower interfacial tension were mined using machine learning (ML) techniques. Overall, this work provides an efficient approach to solve design problems via fusion of simulations and ML and provides important groundwork for future experimental investigation of s-BCPs for various applications.

Multi-robot Source Navigation Method Based on Coordination Graph Monte Carlo Tree Search

To address the dynamic cooperative multi-robot sequential decision problem, we propose a multi-robot source navigation method based on coordination graph Monte Carlo tree search. The Monte Carlo tree search online planning is designed with the algorithm system's structure in mind. We combine the upper confidence bound strategy with the coordination graph, which represents multi-robot cooperative communication, and solve the coordination graph using the max-sum algorithm to select joint actions. This paper proposes a time series prediction model for optimizing multi-robot movement trends using historical data, which is then used to solve the exploration and exploitation problem in Monte Carlo tree search. The experimental analysis and comparison show that our proposed method outperforms the comparison algorithms in terms of source search steps, task execution time, and source search success rate, as well as robustness and efficiency for multi-robot source search.

The CluMPR galaxy cluster-finding algorithm and DESI legacy survey galaxy cluster catalogue

ABSTRACT Galaxy clusters enable unique opportunities to study cosmology, dark matter, galaxy evolution, and strongly lensed transients. We here present a new cluster-finding algorithm, CluMPR (Clusters from Masses and Photometric Redshifts), that exploits photometric redshifts (photo-z’s) as well as photometric stellar mass measurements. CluMPR uses a 2D binary search tree to search for overdensities of massive galaxies with similar redshifts on the sky and then probabilistically assigns cluster membership by accounting for photo-z uncertainties. We leverage the deep DESI Legacy Survey grzW1W2 imaging over one-third of the sky to create a catalogue of $\sim 300\, 000$ galaxy cluster candidates out to z = 1, including tabulations of member galaxies and estimates of each cluster’s total stellar mass. Compared to other methods, CluMPR is particularly effective at identifying clusters at the high end of the redshift range considered (z = 0.75–1), with minimal contamination from low-mass groups. These characteristics make it ideal for identifying strongly lensed high-redshift supernovae and quasars that are powerful probes of cosmology, dark matter, and stellar astrophysics. As an example application of this cluster catalogue, we present a catalogue of candidate wide-angle strongly lensed quasars in Appendix C. The nine best candidates identified from this sample include two known lensed quasar systems and a possible changing-look lensed QSO with SDSS spectroscopy. All code and catalogues produced in this work are publicly available (see Data Availability).

Demand response for residential building heating: Effective Monte Carlo Tree Search control based on physics-informed neural networks

To reduce global carbon emissions and limit climate change, controlling energy consumption in buildings is an important piece of the puzzle. Here, we specifically focus on using a demand response (DR) algorithm to limit the energy consumption of a residential building's heating system while respecting user's thermal comfort. In that domain, Reinforcement learning (RL) methods have been shown to be quite effective. One such RL method is Monte Carlo Tree Search (MCTS), which has achieved impressive success in playing board games (go, chess). A particular advantage of MCTS is that its decision tree structure naturally allows to integrate exogenous constraints (e.g., by trimming branches that violate them), while conventional RL solutions need more elaborate techniques (e.g., indirectly by adding penalties in the cost/reward function, or through a backup controller that corrects constraint-violating actions). The main aim of this paper is to study the adoption of MCTS for building control, since this (to the best of our knowledge) has remained largely unexplored. A specific property of MCTS is that it needs a simulator component that can predict subsequent system states, based on actions taken. A straightforward data-driven solution is to use black-box neural networks (NNs). We will however extend a Physics-informed Neural Network (PiNN) model to deliver multi-timestep predictions, and show the benefit it offers in terms of lower prediction errors (−32% MAE) as well as better MCTS performance (−4% energy cost, +7% thermal comfort) compared to a black-box NN. A second contribution will be to extend a vanilla MCTS version to adopt the ideas applied in AlphaZero (i.e., using learned prior and value functions and an action selection heuristic) to obtain lower computational costs while maintaining control performance.

Collision-Free Autonomous Scheduling at Unsignalized Intersection Using Conflict Graph Tree Search

Collision-Free Autonomous Scheduling at Unsignalized Intersection Using Conflict Graph Tree Search

Learning to Branch: Generalization Guarantees and Limits of Data-Independent Discretization

Tree search algorithms, such as branch-and-bound, are the most widely used tools for solving combinatorial and non-convex problems. For example, they are the foremost method for solving (mixed) integer programs and constraint satisfaction problems. Tree search algorithms come with a variety of tunable parameters that are notoriously challenging to tune by hand. A growing body of research has demonstrated the power of using a data-driven approach to automatically optimize the parameters of tree search algorithms. These techniques use a training set of integer programs sampled from an application-specific instance distribution to find a parameter setting that has strong average performance over the training set. However, with too few samples, a parameter setting may have strong average performance on the training set but poor expected performance on future integer programs from the same application. Our main contribution is to provide the first sample complexity guarantees for tree search parameter tuning. These guarantees bound the number of samples sufficient to ensure that the average performance of tree search over the samples nearly matches its future expected performance on the unknown instance distribution. In particular, the parameters we analyze weight scoring rules used for variable selection. Proving these guarantees is challenging because tree size is a volatile function of these parameters: we prove that, for any discretization (uniform or not) of the parameter space, there exists a distribution over integer programs such that every parameter setting in the discretization results in a tree with exponential expected size, yet there exist parameter settings between the discretized points that result in trees of constant size. In addition, we provide data-dependent guarantees that depend on the volatility of these tree-size functions: our guarantees improve if the tree-size functions can be well approximated by simpler functions. Finally, via experiments, we illustrate that learning an optimal weighting of scoring rules reduces tree size.