This paper introduces Bidirectional Guidance Informed Trees (BIGIT*),~a new asymptotically optimal sampling-based motion planning algorithm. Capitalizing on the strengths of \emph{meet-in-the-middle} property in bidirectional heuristic search with a new lazy strategy, and uniform-cost search, BIGIT* constructs an implicitly bidirectional preliminary motion tree on an implicit random geometric graph (RGG). This efficiently tightens the informed search region, serving as an admissible and accurate bidirectional guidance heuristic. This heuristic is subsequently utilized to guide a bidirectional heuristic search in finding a valid path on the given RGG. Experiments show that BIGIT* outperforms the existing informed sampling-based motion planners both in faster finding an initial solution and converging to the optimum on simulated abstract problems in $\mathbb{R}^{16}$. Practical drone flight path planning tasks across a campus also verify our results.

Planning and conducting chemical syntheses remains a major bottleneck in the discovery of functional small molecules, and prevents fully leveraging generative AI for molecular inverse design. While early work has shown that ML-based retrosynthesis models can predict reasonable routes, their low accuracy for less frequent, yet important reactions has been pointed out. As multi-step search algorithms are limited to reactions suggested by the underlying model, the applicability of those tools is inherently constrained by the accuracy of retrosynthesis prediction. Inspired by how chemists use different strategies to ideate reactions, we propose Chimera: a framework for building highly accurate reaction models that combine predictions from diverse sources with complementary inductive biases using a learning-based ensembling strategy. We instantiate the framework with two newly developed models, which already by themselves achieve state of the art in their categories. Through experiments across several orders of magnitude in data scale and time-splits, we show Chimera outperforms all major models by a large margin, owing both to the good individual performance of its constituents, but also to the scalability of our ensembling strategy. Moreover, we find that PhD-level organic chemists prefer predictions from Chimera over baselines in terms of quality. Finally, we transfer the largest-scale checkpoint to an internal dataset from a major pharmaceutical company, showing robust generalization under distribution shift. With the new dimension that our framework unlocks, we anticipate further acceleration in the development of even more accurate models.

We are interested in tree search algorithms for deterministic domains. Tree search algorithms such as all variants of best-first search -- including A* [Hart et al., 1968], Weighted-A* (WA*), and Greedy Best-First Search (GBFS) [Doran et al., 1966] -- and variants of MCTS -- such as UCT [Kocsis and Szepesvári, 2006], AlphaGo, AlphaZero and other variants [Silver et al., 2016, 2017b,a] -- explore the search tree starting at the root and can visit a node only if its parent has been visited first. These algorithms are often guided by some side information, such as with cost-to-go heuristic function for A*, WA* and GBFS, a reward/value function for UCT and AlphaZero, or a policy for AlphaZero, Levin Tree Search (LTS) [Orseau et al., 2018], and Policy-Guided Heuristic Search [Orseau and Lelis, 2021]. Such algorithms also sometimes come with different types of guarantees: A* and WA*, with an admissible heuristic function -- i.e., a function that never overestimates the optimal costto-go -- are guaranteed to return a solution that is cost-optimal (A*) or bounded-suboptimal (WA*), while UCT and AlphaZero are guaranteed to (eventually) have low regret in terms of cumulative reward during the search. LTS is guaranteed to return a solution within a number of search steps that depends on the quality of its policy. In this paper, we consider the latter type of guarantee, on the efficiency of the search process depending on the quality of the side information. To explain the main concepts of this paper, let us consider a kind of side information we call clues: some nodes are clue nodes, and a node can be known to be a clue node only when reaching it. A clue may be helpful if it is on the path toward a solution node, or misleading otherwise. The following example describes a minimalistic clue environment.

Automated decision-making is a fundamental topic that spans multiple sub-disciplines in AI: reinforcement learning (RL), AI planning (AP), foundation models, and operations research, among others. Despite recent efforts to ``bridge the gaps'' between these communities, there remain many insights that have not yet transcended the boundaries. Our goal in this paper is to provide a brief and non-exhaustive primer on ideas well-known in AP, but less so in other sub-disciplines. We do so by introducing the classical AP problem and representation, and extensions that handle uncertainty and time through the Markov Decision Process formalism. Next, we survey state-of-the-art techniques and ideas for solving AP problems, focusing on their ability to exploit problem structure. Lastly, we cover subfields within AP for learning structure from unstructured inputs and learning to generalise to unseen scenarios and situations.

We propose a novel model for learned query optimization which provides query hints leading to better execution plans. The model addresses the three key challenges in learned hint-based query optimization: reliable hint recommendation (ensuring non-degradation of query latency), efficient hint exploration, and fast inference. We provide an in-depth analysis of existing NN-based approaches to hint-based optimization and experimentally confirm the named challenges for them. Our alternative solution consists of a new inference schema based on an ensemble of context-aware models and a graph storage for reliable hint suggestion and fast inference, and a budget-controlled training procedure with a local search algorithm that solves the issue of exponential search space exploration. In experiments on standard benchmarks, our model demonstrates optimization capability close to the best achievable with coarse-grained hints. Controlling the degree of parallelism (query dop) in addition to operator-related hints enables our model to achieve 3x latency improvement on JOB benchmark which sets a new standard for optimization. Our model is interpretable and easy to debug, which is particularly important for deployment in production.

The rising popularity of the microservice architectural style has led to a growing demand for automated testing approaches tailored to these systems. EvoMaster is a state-of-the-art tool that uses Evolutionary Algorithms (EAs) to automatically generate test cases for microservices' REST APIs. One limitation of these EAs is the use of unit-level search heuristics, such as branch distances, which focus on fine-grained code coverage and may not effectively capture the complex, interconnected behaviors characteristic of system-level testing. To address this limitation, we propose a new search heuristic (MISH) that uses real-time automaton learning to guide the test case generation process. We capture the sequential call patterns exhibited by a test case by learning an automaton from the stream of log events outputted by different microservices within the same system. Therefore, MISH learns a representation of the systemwide behavior, allowing us to define the fitness of a test case based on the path it traverses within the inferred automaton. We empirically evaluate MISH's effectiveness on six real-world benchmark microservice applications and compare it against a state-of-the-art technique, MOSA, for testing REST APIs. Our evaluation shows promising results for using MISH to guide the automated test case generation within EvoMaster.

Computer-aided synthesis planning (CASP) has made significant strides in generating retrosynthetic pathways for simple molecules in a non-constrained fashion. Recent work introduces a specialised bidirectional search algorithm with forward and retro expansion to address the starting material-constrained synthesis problem, allowing CASP systems to provide synthesis pathways from specified starting materials, such as waste products or renewable feed-stocks. In this work, we introduce a simple guided search which allows solving the starting material-constrained synthesis planning problem using an existing, uni-directional search algorithm, Retro*. We show that by optimising a single hyperparameter, Tango* outperforms existing methods in terms of efficiency and solve rate. We find the Tango* cost function catalyses strong improvements for the bidirectional DESP methods. Our method also achieves lower wall clock times while proposing synthetic routes of similar length, a common metric for route quality.

Recent work in language modeling has raised the possibility of self-improvement, where a language models evaluates and refines its own generations to achieve higher performance without external feedback. It is impossible for this self-improvement to create information that is not already in the model, so why should we expect that this will lead to improved capabilities? We offer a new perspective on the capabilities of self-improvement through a lens we refer to as sharpening. Motivated by the observation that language models are often better at verifying response quality than they are at generating correct responses, we formalize self-improvement as using the model itself as a verifier during post-training in order to ``sharpen'' the model to one placing large mass on high-quality sequences, thereby amortizing the expensive inference-time computation of generating good sequences. We begin by introducing a new statistical framework for sharpening in which the learner aims to sharpen a pre-trained base policy via sample access, and establish fundamental limits. Then we analyze two natural families of self-improvement algorithms based on SFT and RLHF. We find that (i) the SFT-based approach is minimax optimal whenever the initial model has sufficient coverage, but (ii) the RLHF-based approach can improve over SFT-based self-improvement by leveraging online exploration, bypassing the need for coverage. Finally, we empirically validate the sharpening mechanism via inference-time and amortization experiments. We view these findings as a starting point toward a foundational understanding that can guide the design and evaluation of self-improvement algorithms.

GNAS (Graph Neural Architecture Search) has demonstrated great effectiveness in automatically designing the optimal graph neural architectures for multiple downstream tasks, such as node classification and link prediction. However, most existing GNAS methods cannot efficiently handle large-scale graphs containing more than million-scale nodes and edges due to the expensive computational and memory overhead. To scale GNAS on large graphs while achieving better performance, we propose SA-GNAS, a novel framework based on seed architecture expansion for efficient large-scale GNAS. Similar to the cell expansion in biotechnology, we first construct a seed architecture and then expand the seed architecture iteratively. Specifically, we first propose a performance ranking consistency-based seed architecture selection method, which selects the architecture searched on the subgraph that best matches the original large-scale graph. Then, we propose an entropy minimization-based seed architecture expansion method to further improve the performance of the seed architecture. Extensive experimental results on five large-scale graphs demonstrate that the proposed SA-GNAS outperforms human-designed state-of-the-art GNN architectures and existing graph NAS methods. Moreover, SA-GNAS can significantly reduce the search time, showing better search efficiency. For the largest graph with billion edges, SA-GNAS can achieve 2.8 times speedup compared to the SOTA large-scale GNAS method GAUSS. Additionally, since SA-GNAS is inherently parallelized, the search efficiency can be further improved with more GPUs. SA-GNAS is available at https://github.com/PasaLab/SAGNAS.

LLMs exhibit advanced reasoning capabilities, offering the potential to transform natural language questions into mathematical models. However, existing open-source datasets in operations research domain lack detailed annotations of the modeling process, such as variable definitions, focusing solely on objective values, which hinders reinforcement learning applications. To address this, we release the StructuredOR dataset, annotated with comprehensive labels that capture the complete mathematical modeling process. We further propose BPP-Search, a algorithm that integrates reinforcement learning into a tree-of-thought structure using Beam search, a Process reward model, and a pairwise Preference algorithm. This approach enables efficient exploration of tree structures, avoiding exhaustive search while improving accuracy. Extensive experiments on StructuredOR, NL4OPT, and MAMO-ComplexLP datasets show that BPP-Search significantly outperforms state-of-the-art methods. In tree-based reasoning, BPP-Search excels in accuracy and efficiency, enabling faster retrieval of correct solutions.