\Graph similarity computation is an essential task in many real-world graph-related applications such as retrieving the similar drugs given a query chemical compound or finding the user's potential friends from the social network database. Graph Edit Distance (GED) and Maximum Common Subgraphs (MCS) are the two commonly used domain-agnostic metrics to evaluate graph similarity in practice. Unfortunately, computing the exact GED is known to be a NP-hard problem. To solve this limitation, neural network based models have been proposed to approximate the calculations of GED/MCS. However, deep learning models are well-known ``black boxes'', thus the typically characteristic one-to-one node/subgraph alignment process in the classical computations of GED and MCS cannot be seen. Existing methods have paid attention to approximating the node/subgraph alignment (soft alignment), but the one-to-one node alignment (hard alignment) has not yet been solved. To fill this gap, in this paper we propose a novel interpretable neural node alignment model without relying on node alignment ground truth information. Firstly, the quadratic assignment problem in classical GED computation is relaxed to a linear alignment via embedding the features in the node embedding space. Secondly, a differentiable Gumbel-Sinkhorn module is proposed to unsupervised generate the optimal one-to-one node alignment matrix. Experimental results in real-world graph datasets demonstrate that our method outperforms the state-of-the-art methods in graph similarity computation and graph retrieval tasks, achieving up to 16\% reduction in the Mean Squared Error and up to 12\% improvement in the retrieval evaluation metrics, respectively.

Mathematics olympiads are prestigious competitions, with problem proposing and solving highly honored. Building artificial intelligence that proposes and solves olympiads presents an unresolved challenge in automated theorem discovery and proving, especially in geometry for its combination of numerical and spatial elements. We introduce TongGeometry, a Euclidean geometry system supporting tree-search-based guided problem proposing and solving. The efficient geometry system establishes the most extensive repository of geometry theorems to date: within the same computational budget as the existing state-of-the-art, TongGeometry discovers 6.7 billion geometry theorems requiring auxiliary constructions, including 4.1 billion exhibiting geometric symmetry. Among them, 10 theorems were proposed to regional mathematical olympiads with 3 of TongGeometry's proposals selected in real competitions, earning spots in a national team qualifying exam or a top civil olympiad in China and the US. Guided by fine-tuned large language models, TongGeometry solved all International Mathematical Olympiad geometry in IMO-AG-30, outperforming gold medalists for the first time. It also surpasses the existing state-of-the-art across a broader spectrum of olympiad-level problems. The full capabilities of the system can be utilized on a consumer-grade machine, making the model more accessible and fostering widespread democratization of its use. By analogy, unlike existing systems that merely solve problems like students, TongGeometry acts like a geometry coach, discovering, presenting, and proving theorems.

Graph similarity computation (GSC) is to calculate the similarity between one pair of graphs, which is a fundamental problem with fruitful applications in the graph community. In GSC, graph edit distance (GED) and maximum common subgraph (MCS) are two important similarity metrics, both of which are NP-hard to compute. Instead of calculating the exact values, recent solutions resort to leveraging graph neural networks (GNNs) to learn data-driven models for the estimation of GED and MCS. Most of them are built on components involving node-level interactions crossing graphs, which engender vast computation overhead but are of little avail in effectiveness. In the paper, we present GraSP, a simple yet effective GSC approach for GED and MCS prediction. GraSP achieves high result efficacy through several key instruments: enhanced node features via positional encoding and a GNN model augmented by a gating mechanism, residual connections, as well as multi-scale pooling. Theoretically, GraSP can surpass the 1-WL test, indicating its high expressiveness. Empirically, extensive experiments comparing GraSP against 10 competitors on multiple widely adopted benchmark datasets showcase the superiority of GraSP over prior arts in terms of both effectiveness and efficiency. The code is available at https://github.com/HaoranZ99/GraSP.

This approach (Singh and Rizwanullah 2022) to circuit board design eliminates the necessity for manually crafted components, (Barahona et al. 1988) and phylogenetics (Catanzaro thereby providing an ideal means to address problems without et al. 2012). Although general-purpose solvers exist and requiring specific domain knowledge (Lombardi and Milano most CO problems are easy to formulate, in many applications 2018). However, improvement heuristics can be easier of interest getting to the exact optimal solution is NPhard to apply when complex constraints need to be satisfied and and said solvers are extremely inefficient or even impractical may yield better performance than constructive alternatives due to the computational time required to reach optimality when the problem structure is difficult to represent (Zhang (Toth 2000; Colorni et al. 1996). Specialized solvers et al. 2020) or when known improvement operators with and heuristics have been developed over the years for different good properties exist (Bordewich et al. 2008).

In this paper, we address the challenging task of multimodal mathematical reasoning by incorporating the ability of ``slow thinking" into multimodal large language models (MLLMs). Contrary to existing methods that rely on direct or fast thinking, our key idea is to construct long chains of thought (CoT) consisting of atomic actions in a step-by-step manner, guiding MLLMs to perform complex reasoning. To this end, we design a novel AtomThink framework composed of three key modules: (i) a CoT annotation engine that automatically generates high-quality CoT annotations to address the lack of high-quality visual mathematical data; (ii) an atomic step fine-tuning strategy that jointly optimizes an MLLM and a policy reward model (PRM) for step-wise reasoning; and (iii) four different search strategies that can be applied with the PRM to complete reasoning. Additionally, we propose AtomMATH, a large-scale multimodal dataset of long CoTs, and an atomic capability evaluation metric for mathematical tasks. Extensive experimental results show that the proposed AtomThink significantly improves the performance of baseline MLLMs, achieving approximately 50\% relative accuracy gains on MathVista and 120\% on MathVerse. To support the advancement of multimodal slow-thinking models, we will make our code and dataset publicly available on https://github.com/Quinn777/AtomThink.

We study a path planning problem where the possible move actions are represented as a finite set of motion primitives aligned with the grid representation of the environment. That is, each primitive corresponds to a short kinodynamically-feasible motion of an agent and is represented as a sequence of the swept cells of a grid. Typically heuristic search, i.e. A*, is conducted over the lattice induced by these primitives (lattice-based planning) to find a path. However due to the large branching factor such search may be inefficient in practice. To this end we suggest a novel technique rooted in the idea of searching over the grid cells (as in vanilla A*) simultaneously fitting the possible sequences of the motion primitives into these cells. The resultant algorithm, MeshA*, provably preserves the guarantees on completeness and optimality, on the one hand, and is shown to notably outperform conventional lattice-based planning (x1.5 decrease in the runtime), on the other hand. Moreover, we suggest an additional pruning technique that additionally decreases the search space of MeshA*. The resultant planner is combined with the regular A* to retain completeness and is shown to further increase the search performance at the cost of negligible decrease of the solution quality.

Neural-network-based dynamics models learned from observational data have shown strong predictive capabilities for scene dynamics in robotic manipulation tasks. However, their inherent non-linearity presents significant challenges for effective planning. Current planning methods, often dependent on extensive sampling or local gradient descent, struggle with long-horizon motion planning tasks involving complex contact events. In this paper, we present a GPU-accelerated branch-and-bound (BaB) framework for motion planning in manipulation tasks that require trajectory optimization over neural dynamics models. Our approach employs a specialized branching heuristics to divide the search space into subdomains, and applies a modified bound propagation method, inspired by the state-of-the-art neural network verifier alpha-beta-CROWN, to efficiently estimate objective bounds within these subdomains. The branching process guides planning effectively, while the bounding process strategically reduces the search space. Our framework achieves superior planning performance, generating high-quality state-action trajectories and surpassing existing methods in challenging, contact-rich manipulation tasks such as non-prehensile planar pushing with obstacles, object sorting, and rope routing in both simulated and real-world settings. Furthermore, our framework supports various neural network architectures, ranging from simple multilayer perceptrons to advanced graph neural dynamics models, and scales efficiently with different model sizes.

Organic optoelectronic materials are a promising avenue for next-generation electronic devices due to their solution processability, mechanical flexibility, and tunable electronic properties. In particular, near-infrared (NIR) sensitive molecules have unique applications in night-vision equipment and biomedical imaging. Molecular engineering has played a crucial role in developing non-fullerene acceptors (NFAs) such as the Y-series molecules, which have significantly improved the power conversion efficiency (PCE) of solar cells and enhanced spectral coverage in the NIR region. However, systematically designing molecules with targeted optoelectronic properties while ensuring synthetic accessibility remains a challenge. To address this, we leverage structural priors from domain-focused, patent-mined datasets of organic electronic molecules using a symmetry-aware fragment decomposition algorithm and a fragment-constrained Monte Carlo Tree Search (MCTS) generator. Our approach generates candidates that retain symmetry constraints from the patent dataset, while also exhibiting red-shifted absorption, as validated by TD-DFT calculations.

Districting is a complex combinatorial problem that consists in partitioning a geographical area into small districts. In logistics, it is a major strategic decision determining operating costs for several years. Solving districting problems using traditional methods is intractable even for small geographical areas and existing heuristics often provide sub-optimal results. We present a structured learning approach to find high-quality solutions to real-world districting problems in a few minutes. It is based on integrating a combinatorial optimization layer, the capacitated minimum spanning tree problem, into a graph neural network architecture. To train this pipeline in a decision-aware fashion, we show how to construct target solutions embedded in a suitable space and learn from target solutions. Experiments show that our approach outperforms existing methods as it can significantly reduce costs on real-world cities.

Multi-robot collaborative transportation is a critical capability that has attracted significant attention over recent years. To reliably transport a kinematically constrained payload, a team of robots must closely collaborate and coordinate their individual velocities to achieve the desired payload motion. For quadruped robots, a key challenge is caused by their anisotropic velocity limits, where forward and backward movement is faster and more stable than lateral motion. In order to enable dual-quadruped collaborative transportation and address the above challenges, we propose a novel Bilevel Learning for Collaborative Transportation (BLCT) approach. In the upper-level, BLCT learns a team collaboration policy for the two quadruped robots to move the payload to the goal position, while accounting for the kinematic constraints imposed by their connection to the payload. In the lower-level, BLCT optimizes velocity controls of each individual robot to closely follow the collaboration policy while satisfying the anisotropic velocity constraints and avoiding obstacles. Experiments demonstrate that our BLCT approach well enables collaborative transportation in challenging scenarios and outperforms baseline approaches.