The Lin-Kernighan-Helsguan (LKH) heuristic is a classic local search algorithm for the Traveling Salesman Problem (TSP). LKH introduces an $\alpha$-value to replace the traditional distance metric for evaluating the edge quality, which leads to a significant improvement. However, we observe that the $\alpha$-value does not make full use of the historical information during the search, and single guiding information often makes LKH hard to escape from some local optima. To address the above issues, we propose a novel way to extract backbone information during the TSP local search process, which is dynamic and can be updated once a local optimal solution is found. We further propose to combine backbone information, $\alpha$-value, and distance to evaluate the edge quality so as to guide the search. Moreover, we abstract their different combinations to arms in a multi-armed bandit (MAB) and use an MAB model to help the algorithm select an appropriate evaluation metric dynamically. Both the backbone information and MAB can provide diverse guiding information and learn from the search history to suggest the best metric. We apply our methods to LKH and LKH-3, which is an extension version of LKH that can be used to solve about 40 variant problems of TSP and Vehicle Routing Problem (VRP). Extensive experiments show the excellent performance and generalization capability of our proposed method, significantly improving LKH for TSP and LKH-3 for two representative TSP and VRP variants, the Colored TSP (CTSP) and Capacitated VRP with Time Windows (CVRPTW).

Autoregressive construction approaches generate solutions to vehicle routing problems in a step-by-step fashion, leading to high-quality solutions that are nearing the performance achieved by handcrafted, operations research techniques. In this work, we challenge the conventional paradigm of sequential solution construction and introduce an iterative search framework where solutions are instead deconstructed by a neural policy. Throughout the search, the neural policy collaborates with a simple greedy insertion algorithm to rebuild the deconstructed solutions. Methods that can learn to solve complex optimization problems have the potential to transform decision-making processes across virtually all domains. It is therefore unsurprising that learningbased optimization approaches have garnered significant attention and yielded substantial advancements (Bello et al., 2016; Kool et al., 2019; Kwon et al., 2020). Notably, reinforcement learning (RL) approaches are particularly promising because they do not rely on a pre-defined training set of representative solutions and can develop new strategies from scratch for novel optimization problems. These methods generally construct solutions incrementally through a sequential decision-making process and have been successfully applied to various vehicle routing problems. Despite recent progress, learning-based methods for combinatorial optimization (CO) problems usually fall short of outperforming the state-of-the-art techniques from the operations research (OR) community. For instance, while some new construction approaches for the capacitated vehicle routing problem (CVRP) have surpassed the LKH3 solver (Helsgaun, 2000), they still struggle to match the performance of the state-of-the-art HGS solver (Vidal et al., 2012), particularly for larger instances with over 100 nodes. One reason for this is their inability to explore as many solutions as traditional approaches within the same amount of time.

Vector quantization is a fundamental technique for compression and large-scale nearest neighbor search. For high-accuracy operating points, multi-codebook quantization associates data vectors with one element from each of multiple codebooks. An example is residual quantization (RQ), which iteratively quantizes the residual error of previous steps. Dependencies between the different parts of the code are, however, ignored in RQ, which leads to suboptimal rate-distortion performance. QINCo recently addressed this inefficiency by using a neural network to determine the quantization codebook in RQ based on the vector reconstruction from previous steps. In this paper we introduce QINCo2 which extends and improves QINCo with (i) improved vector encoding using codeword pre-selection and beam-search, (ii) a fast approximate decoder leveraging codeword pairs to establish accurate short-lists for search, and (iii) an optimized training procedure and network architecture. We conduct experiments on four datasets to evaluate QINCo2 for vector compression and billion-scale nearest neighbor search. We obtain outstanding results in both settings, improving the state-of-the-art reconstruction MSE by 34% for 16-byte vector compression on BigANN, and search accuracy by 24% with 8-byte encodings on Deep1M.

Graph learning is naturally well suited for use in symbolic, object-centric planning due to its ability to exploit relational structures exhibited in planning domains and to take as input planning instances with arbitrary numbers of objects. Numeric planning is an extension of symbolic planning in which states may now also exhibit numeric variables. In this work, we propose data-efficient and interpretable machine learning models for learning to solve numeric planning tasks. This involves constructing a new graph kernel for graphs with both continuous and categorical attributes, as well as new optimisation methods for learning heuristic functions for numeric planning. Experiments show that our graph kernels are vastly more efficient and generalise better than graph neural networks for numeric planning, and also yield competitive coverage performance compared to domain-independent numeric planners. Code is available at https://github.com/DillonZChen/goose

Clustering algorithms are fundamental tools in data analysis, with hierarchical methods being particularly valuable for their flexibility. Chameleon is a widely used hierarchical clustering algorithm that excels at identifying high-quality clusters of arbitrary shapes, sizes, and densities. Chameleon2 is the most recent variant that has demonstrated significant improvements, but suffers from critical failings and there are certain improvements that can be made. The first failure we address is that the complexity of Chameleon2 is claimed to be $O(n^2)$, while we demonstrate that it is actually $O(n^2\log{n})$, with $n$ being the number of data points. Furthermore, we suggest improvements to Chameleon2 that ensure that the complexity remains $O(n^2)$ with minimal to no loss of performance. The second failing of Chameleon2 is that it lacks transparency and it does not provide the fine-tuned algorithm parameters used to obtain the claimed results. We meticulously provide all such parameter values to enhance replicability. The improvement which we make in Chameleon2 is that we replace the exact $k$-NN search with an approximate $k$-NN search. This further reduces the algorithmic complexity down to $O(n\log{n})$ without any performance loss. Here, we primarily configure three approximate nearest neighbor search algorithms (Annoy, FLANN and NMSLIB) to align with the overarching Chameleon2 clustering framework. Experimental evaluations on standard benchmark datasets demonstrate that the proposed Chameleon2++ algorithm is more efficient, robust, and computationally optimal.

The remarkable performance of the o1 model in complex reasoning demonstrates that test-time computing scaling can further unlock the model's potential, enabling powerful System-2 thinking. However, there is still a lack of comprehensive surveys for test-time computing scaling. We trace the concept of test-time computing back to System-1 models. In System-1 models, test-time computing addresses distribution shifts and improves robustness and generalization through parameter updating, input modification, representation editing, and output calibration. In System-2 models, it enhances the model's reasoning ability to solve complex problems through repeated sampling, self-correction, and tree search. We organize this survey according to the trend of System-1 to System-2 thinking, highlighting the key role of test-time computing in the transition from System-1 models to weak System-2 models, and then to strong System-2 models. We also point out a few possible future directions.

Eating disorders (ED) are critical psychiatric problems that have alarmed the mental health community. Mental health professionals are increasingly recognizing the utility of data derived from social media platforms such as Twitter. However, high dimensionality and extensive feature sets of Twitter data present remarkable challenges for ED classification. To overcome these hurdles, we introduce a novel method, an informed branch and bound search technique known as ED-Filter. This strategy significantly improves the drawbacks of conventional feature selection algorithms such as filters and wrappers. ED-Filter iteratively identifies an optimal set of promising features that maximize the eating disorder classification accuracy. In order to adapt to the dynamic nature of Twitter ED data, we enhance the ED-Filter with a hybrid greedy-based deep learning algorithm. This algorithm swiftly identifies sub-optimal features to accommodate the ever-evolving data landscape. Experimental results on Twitter eating disorder data affirm the effectiveness and efficiency of ED-Filter. The method demonstrates significant improvements in classification accuracy and proves its value in eating disorder detection on social media platforms.

The advancement of machine learning and the availability of large-scale reaction datasets have accelerated the development of data-driven models for computer-aided synthesis planning (CASP) in the past decade. Here, we detail the newest version of ASKCOS, an open source software suite for synthesis planning that makes available several research advances in a freely available, practical tool. Four one-step retrosynthesis models form the basis of both interactive planning and automatic planning modes. Retrosynthetic planning is complemented by other modules for feasibility assessment and pathway evaluation, including reaction condition recommendation, reaction outcome prediction, and auxiliary capabilities such as solubility prediction and quantum mechanical descriptor prediction. ASKCOS has assisted hundreds of medicinal, synthetic, and process chemists in their day-to-day tasks, complementing expert decision making. It is our belief that CASP tools like ASKCOS are an important part of modern chemistry research, and that they offer ever-increasing utility and accessibility.

To ease the expensive measurements during configuration tuning, it is natural to build a surrogate model as the replacement of the system, and thereby the configuration performance can be cheaply evaluated. Yet, a stereotype therein is that the higher the model accuracy, the better the tuning result would be. This "accuracy is all" belief drives our research community to build more and more accurate models and criticize a tuner for the inaccuracy of the model used. However, this practice raises some previously unaddressed questions, e.g., Do those somewhat small accuracy improvements reported in existing work really matter much to the tuners? What role does model accuracy play in the impact of tuning quality? To answer those related questions, we conduct one of the largest-scale empirical studies to date-running over the period of 13 months 24*7-that covers 10 models, 17 tuners, and 29 systems from the existing works while under four different commonly used metrics, leading to 13,612 cases of investigation. Surprisingly, our key findings reveal that the accuracy can lie: there are a considerable number of cases where higher accuracy actually leads to no improvement in the tuning outcomes (up to 58% cases under certain setting), or even worse, it can degrade the tuning quality (up to 24% cases under certain setting). We also discover that the chosen models in most proposed tuners are sub-optimal and that the required % of accuracy change to significantly improve tuning quality varies according to the range of model accuracy. Deriving from the fitness landscape analysis, we provide in-depth discussions of the rationale behind, offering several lessons learned as well as insights for future opportunities. Most importantly, this work poses a clear message to the community: we should take one step back from the natural "accuracy is all" belief for model-based configuration tuning.

Modern software systems are often highly configurable to tailor varied requirements from diverse stakeholders. Understanding the mapping between configurations and the desired performance attributes plays a fundamental role in advancing the controllability and tuning of the underlying system, yet has long been a dark hole of knowledge due to its black-box nature. While there have been previous efforts in performance analysis for these systems, they analyze the configurations as isolated data points without considering their inherent spatial relationships. This renders them incapable of interrogating many important aspects of the configuration space like local optima. In this work, we advocate a novel perspective to rethink performance analysis -- modeling the configuration space as a structured ``landscape''. To support this proposition, we designed \our, an open-source, graph data mining empowered fitness landscape analysis (FLA) framework. By applying this framework to $86$M benchmarked configurations from $32$ running workloads of $3$ real-world systems, we arrived at $6$ main findings, which together constitute a holistic picture of the landscape topography, with thorough discussions about their implications on both configuration tuning and performance modeling.