Efficient human-database interaction is a core problem in software engineering. Text-to-SQL (Text2SQL) tackles this by mapping natural language questions to executable SQL queries, enabling automatic SQL synthesis and reliable interaction. Although large language models (LLMs) have advanced significantly, current approaches struggle with poor transferability to open-source LLMs, limited robustness against logic and function errors in complex queries, and inefficiencies in structured search. We introduce SQL-o1, a self-reward-driven heuristic search framework built on an agent-based architecture to enhance model reasoning capabilities. SQL-o1 leverages Monte Carlo Tree Search (MCTS) for structured, multi-step exploration and incorporates a dynamic pruning strategy to accelerate inference without sacrificing accuracy. On the Spider and BIRD benchmarks, SQL-o1 achieves a 10.8-point execution accuracy improvement on the complex BIRD dataset, surpassing even GPT-4-based models. It exhibits strong few-shot generalization and robust cross-model transferability across open-source LLMs. Our code is available at https://github.com/ShuaiLyu0110/SQL-o1.
Mathematical reasoning and optimization are fundamental to artificial intelligence and computational problem-solving. Recent advancements in Large Language Models (LLMs) have significantly improved AI-driven mathematical reasoning, theorem proving, and optimization techniques. This survey explores the evolution of mathematical problem-solving in AI, from early statistical learning approaches to modern deep learning and transformer-based methodologies. We review the capabilities of pretrained language models and LLMs in performing arithmetic operations, complex reasoning, theorem proving, and structured symbolic computation. A key focus is on how LLMs integrate with optimization and control frameworks, including mixed-integer programming, linear quadratic control, and multi-agent optimization strategies. We examine how LLMs assist in problem formulation, constraint generation, and heuristic search, bridging theoretical reasoning with practical applications. We also discuss enhancement techniques such as Chain-of-Thought reasoning, instruction tuning, and tool-augmented methods that improve LLM's problem-solving performance. Despite their progress, LLMs face challenges in numerical precision, logical consistency, and proof verification. Emerging trends such as hybrid neural-symbolic reasoning, structured prompt engineering, and multi-step self-correction aim to overcome these limitations. Future research should focus on interpretability, integration with domain-specific solvers, and improving the robustness of AI-driven decision-making. This survey offers a comprehensive review of the current landscape and future directions of mathematical reasoning and optimization with LLMs, with applications across engineering, finance, and scientific research.
Knowledge Base Question Answering (KBQA) aims to answer natural language questions with a large-scale structured knowledge base (KB). Despite advancements with large language models (LLMs), KBQA still faces challenges in weak KB awareness, imbalance between effectiveness and efficiency, and high reliance on annotated data. To address these challenges, we propose KBQA-o1, a novel agentic KBQA method with Monte Carlo Tree Search (MCTS). It introduces a ReAct-based agent process for stepwise logical form generation with KB environment exploration. Moreover, it employs MCTS, a heuristic search method driven by policy and reward models, to balance agentic exploration's performance and search space. With heuristic exploration, KBQA-o1 generates high-quality annotations for further improvement by incremental fine-tuning. Experimental results show that KBQA-o1 outperforms previous low-resource KBQA methods with limited annotated data, boosting Llama-3.1-8B model's GrailQA F1 performance to 78.5% compared to 48.5% of the previous sota method with GPT-3.5-turbo. Our code is publicly available.
While safety-aligned large language models (LLMs) are increasingly used as the cornerstone for powerful systems such as multi-agent frameworks to solve complex real-world problems, they still suffer from potential adversarial queries, such as jailbreak attacks, which attempt to induce harmful content. Researching attack methods allows us to better understand the limitations of LLM and make trade-offs between helpfulness and safety. However, existing jailbreak attacks are primarily based on opaque optimization techniques (e.g. token-level gradient descent) and heuristic search methods like LLM refinement, which fall short in terms of transparency, transferability, and computational cost. In light of these limitations, we draw inspiration from the evolution and infection processes of biological viruses and propose LLM-Virus, a jailbreak attack method based on evolutionary algorithm, termed evolutionary jailbreak. LLM-Virus treats jailbreak attacks as both an evolutionary and transfer learning problem, utilizing LLMs as heuristic evolutionary operators to ensure high attack efficiency, transferability, and low time cost. Our experimental results on multiple safety benchmarks show that LLM-Virus achieves competitive or even superior performance compared to existing attack methods.
Parallelization and External Memory (PEM) techniques have significantly enhanced the capabilities of search algorithms when solving large-scale problems. Previous research on PEM has primarily centered on unidirectional algorithms, with only one publication on bidirectional PEM that focuses on the meet-in-the-middle (MM) algorithm. Building upon this foundation, this paper presents a framework that integrates both uni- and bi-directional best-first search algorithms into this framework. We then develop a PEM variant of the state-of-the-art bidirectional heuristic search (BiHS) algorithm BAE* (PEM-BAE*). As previous work on BiHS did not focus on scaling problem sizes, this work enables us to evaluate bidirectional algorithms on hard problems. Empirical evaluation shows that PEM-BAE* outperforms the PEM variants of A* and the MM algorithm, as well as a parallel variant of IDA*. These findings mark a significant milestone, revealing that bidirectional search algorithms clearly outperform unidirectional search algorithms across several domains, even when equipped with state-of-the-art heuristics.
Automatic Heuristic Design (AHD) is an active research area due to its utility in solving complex search and NP-hard combinatorial optimization problems in the real world. The recent advancements in Large Language Models (LLMs) introduce new possibilities by coupling LLMs with evolutionary computation to automatically generate heuristics, known as LLM-based Evolutionary Program Search (LLM-EPS). While previous LLM-EPS studies obtained great performance on various tasks, there is still a gap in understanding the properties of heuristic search spaces and achieving a balance between exploration and exploitation, which is a critical factor in large heuristic search spaces. In this study, we address this gap by proposing two diversity measurement metrics and perform an analysis on previous LLM-EPS approaches, including FunSearch, EoH, and ReEvo. Results on black-box AHD problems reveal that while EoH demonstrates higher diversity than FunSearch and ReEvo, its objective score is unstable. Conversely, ReEvo's reflection mechanism yields good objective scores but fails to optimize diversity effectively. With this finding in mind, we introduce HSEvo, an adaptive LLM-EPS framework that maintains a balance between diversity and convergence with a harmony search algorithm. Through experimentation, we find that HSEvo achieved high diversity indices and good objective scores while remaining cost-effective. These results underscore the importance of balancing exploration and exploitation and understanding heuristic search spaces in designing frameworks in LLM-EPS.
The Segment Anything Model 2 (SAM 2) has emerged as a powerful foundation model for object segmentation in both images and videos, paving the way for various downstream video applications. The crucial design of SAM 2 for video segmentation is its memory module, which prompts object-aware memories from previous frames for current frame prediction. However, its greedy-selection memory design suffers from the "error accumulation" problem, where an errored or missed mask will cascade and influence the segmentation of the subsequent frames, which limits the performance of SAM 2 toward complex long-term videos. To this end, we introduce SAM2Long, an improved training-free video object segmentation strategy, which considers the segmentation uncertainty within each frame and chooses the video-level optimal results from multiple segmentation pathways in a constrained tree search manner. In practice, we maintain a fixed number of segmentation pathways throughout the video. For each frame, multiple masks are proposed based on the existing pathways, creating various candidate branches. We then select the same fixed number of branches with higher cumulative scores as the new pathways for the next frame. After processing the final frame, the pathway with the highest cumulative score is chosen as the final segmentation result. Benefiting from its heuristic search design, SAM2Long is robust toward occlusions and object reappearances, and can effectively segment and track objects for complex long-term videos. Notably, SAM2Long achieves an average improvement of 3.0 points across all 24 head-to-head comparisons, with gains of up to 5.3 points in J&F on long-term video object segmentation benchmarks such as SA-V and LVOS. The code is released at https://github.com/Mark12Ding/SAM2Long.
Multi-agent reinforcement learning (MARL) has recently excelled in solving challenging cooperative and competitive multi-agent problems in various environments, typically involving a small number of agents and full observability. Moreover, a range of crucial robotics-related tasks, such as multi-robot pathfinding, which have traditionally been approached with classical non-learnable methods (e.g., heuristic search), are now being suggested for solution using learning-based or hybrid methods. However, in this domain, it remains difficult, if not impossible, to conduct a fair comparison between classical, learning-based, and hybrid approaches due to the lack of a unified framework that supports both learning and evaluation. To address this, we introduce POGEMA, a comprehensive set of tools that includes a fast environment for learning, a problem instance generator, a collection of predefined problem instances, a visualization toolkit, and a benchmarking tool for automated evaluation. We also introduce and define an evaluation protocol that specifies a range of domain-related metrics, computed based on primary evaluation indicators (such as success rate and path length), enabling a fair multi-fold comparison. The results of this comparison, which involves a variety of state-of-the-art MARL, search-based, and hybrid methods, are presented.
In future energy systems characterized by significant shares of fluctuating renewable energy sources, there is a need for a fundamental change in electricity consumption. The energy system requires the ability to adapt to the intermittent electricity generation of renewable energy sources. This can be achieved by integrating flexible electrical loads, such as electric heating devices and electric vehicles, in combination with efficient control methods. In this paper, we introduce the Pareto local search method PALSS with heuristic search operations to solve the multi-objective optimization problem of a residential area with different types of flexible loads. PALSS shifts the flexible electricity load with the objective of minimizing the electricity cost and peak load while maintaining the inhabitants' comfort in favorable ranges. Further, we include reinforcement learning into the heuristic search operations in the approach RELAPALSS and use the dichotomous method for obtaining all Pareto-optimal solutions of the multi-objective optimization problem with conflicting goals. The methods are evaluated in simulations with different configurations of the residential area. The results show that PALSS and RELAPALSS strongly outperform the two multi-objective evolutionary algorithms NSGA-II and SPEA-II from the literature and the conventional control approach. The inclusion of reinforcement learning in RELAPALSS leads to additional improvements. Our study reveals the need for multi-objective optimization methods to utilize renewable energy sources in residential areas.
Combining Large Language Models (LLMs) with heuristic search algorithms like A* holds the promise of enhanced LLM reasoning and scalable inference. To accelerate training and reduce computational demands, we investigate the coreset selection problem for the training data of LLM heuristic learning. Few methods to learn the heuristic functions consider the interaction between the search algorithm and the machine learning model. In this work, we empirically disentangle the requirements of A* search algorithm from the requirements of the LLM to generalise on this task. Surprisingly, we find an overlap between their requirements; A* requires more accurate predictions on search nodes near the goal, and LLMs need the same set of nodes for effective generalisation. With these insights, we derive a data-selection distribution for learning LLM-based heuristics. On three classical planning domains, maze navigation, Sokoban and sliding tile puzzles, our technique reduces the number of iterations required to find the solutions by up to 15x, with a wall-clock speed-up of search up to 5x. The codebase is at https://github.com/devaansh100/a_star.
Path planning is a fundamental scientific problem in robotics and autonomous navigation, requiring the derivation of efficient routes from starting to destination points while avoiding obstacles. Traditional algorithms like A* and its variants are capable of ensuring path validity but suffer from significant computational and memory inefficiencies as the state space grows. Conversely, large language models (LLMs) excel in broader environmental analysis through contextual understanding, providing global insights into environments. However, they fall short in detailed spatial and temporal reasoning, often leading to invalid or inefficient routes. In this work, we propose LLM-A*, an new LLM based route planning method that synergistically combines the precise pathfinding capabilities of A* with the global reasoning capability of LLMs. This hybrid approach aims to enhance pathfinding efficiency in terms of time and space complexity while maintaining the integrity of path validity, especially in large-scale scenarios. By integrating the strengths of both methodologies, LLM-A* addresses the computational and memory limitations of conventional algorithms without compromising on the validity required for effective pathfinding.
With the rapid growth in the size and complexity of large language models (LLMs), the costs associated with their training and inference have escalated significantly. Research indicates that certain layers in LLMs harbor substantial redundancy, and pruning these layers has minimal impact on the overall performance. While various layer pruning methods have been developed based on this insight, they generally overlook the finer-grained redundancies within the layers themselves. In this paper, we delve deeper into the architecture of LLMs and demonstrate that finer-grained pruning can be achieved by targeting redundancies in multi-head attention (MHA) and multi-layer perceptron (MLP) blocks. We propose a novel, training-free structured pruning approach called BlockPruner. Unlike existing layer pruning methods, BlockPruner segments each Transformer layer into MHA and MLP blocks. It then assesses the importance of these blocks using perplexity measures and applies a heuristic search for iterative pruning. We applied BlockPruner to LLMs of various sizes and architectures and validated its performance across a wide range of downstream tasks. Experimental results show that BlockPruner achieves more granular and effective pruning compared to state-of-the-art baselines.
Heuristic search is often used for motion planning and pathfinding problems, for finding the shortest path in a graph while also promising completeness and optimal efficiency. The drawback is it's space complexity, specifically storing all expanded child nodes in memory and sorting large lists of active nodes, which can be a problem in real-time scenarios with limited on-board computation. To combat this, we present the Search with Learned Optimal Pruning-based Expansion (SLOPE), which, learns the distance of a node from a possible optimal path, unlike other approaches that learn a cost-to-go value. The unfavored nodes are then pruned according to the said distance, which in turn reduces the size of the open list. This ensures that the search explores only the region close to optimal paths while lowering memory and computational costs. Unlike traditional learning methods, our approach is orthogonal to estimating cost-to-go heuristics, offering a complementary strategy for improving search efficiency. We demonstrate the effectiveness of our approach evaluating it as a standalone search method and in conjunction with learned heuristic functions, achieving comparable-or-better node expansion metrics, while lowering the number of child nodes in the open list. Our code is available at https://github.com/dbokan1/SLOPE.
Partially Observable Markov Decision Processes (POMDPs) are powerful models for sequential decision making under transition and observation uncertainties. This paper studies the challenging yet important problem in POMDPs known as the (indefinite-horizon) Maximal Reachability Probability Problem (MRPP), where the goal is to maximize the probability of reaching some target states. This is also a core problem in model checking with logical specifications and is naturally undiscounted (discount factor is one). Inspired by the success of point-based methods developed for discounted problems, we study their extensions to MRPP. Specifically, we focus on trial-based heuristic search value iteration techniques and present a novel algorithm that leverages the strengths of these techniques for efficient exploration of the belief space (informed search via value bounds) while addressing their drawbacks in handling loops for indefinite-horizon problems. The algorithm produces policies with two-sided bounds on optimal reachability probabilities. We prove convergence to an optimal policy from below under certain conditions. Experimental evaluations on a suite of benchmarks show that our algorithm outperforms existing methods in almost all cases in both probability guarantees and computation time.
Subgroup-discovery methods allow users to obtain simple descriptions of interesting regions in a dataset. Using constraints in subgroup discovery can enhance interpretability even further. In this article, we focus on two types of constraints: First, we limit the number of features used in subgroup descriptions, making the latter sparse. Second, we propose the novel optimization problem of finding alternative subgroup descriptions, which cover a similar set of data objects as a given subgroup but use different features. We describe how to integrate both constraint types into heuristic subgroup-discovery methods. Further, we propose a novel Satisfiability Modulo Theories (SMT) formulation of subgroup discovery as a white-box optimization problem, which allows solver-based search for subgroups and is open to a variety of constraint types. Additionally, we prove that both constraint types lead to an NP-hard optimization problem. Finally, we employ 27 binary-classification datasets to compare heuristic and solver-based search for unconstrained and constrained subgroup discovery. We observe that heuristic search methods often yield high-quality subgroups within a short runtime, also in scenarios with constraints.
Federated learning works by aggregating locally computed gradients from multiple clients, thus enabling collaborative training without sharing private client data. However, prior work has shown that the data can actually be recovered by the server using so-called gradient inversion attacks. While these attacks perform well when applied on images, they are limited in the text domain and only permit approximate reconstruction of small batches and short input sequences. In this work, we propose DAGER, the first algorithm to recover whole batches of input text exactly. DAGER leverages the low-rank structure of self-attention layer gradients and the discrete nature of token embeddings to efficiently check if a given token sequence is part of the client data. We use this check to exactly recover full batches in the honest-but-curious setting without any prior on the data for both encoder- and decoder-based architectures using exhaustive heuristic search and a greedy approach, respectively. We provide an efficient GPU implementation of DAGER and show experimentally that it recovers full batches of size up to 128 on large language models (LLMs), beating prior attacks in speed (20x at same batch size), scalability (10x larger batches), and reconstruction quality (ROUGE-1/2 > 0.99).
The discovery of new catalysts is essential for the design of new and more efficient chemical processes in order to transition to a sustainable future. We introduce an AI-guided computational screening framework unifying linguistic reasoning with quantum-chemistry based feedback from 3D atomistic representations. Our approach formulates catalyst discovery as an uncertain environment where an agent actively searches for highly effective catalysts via the iterative combination of large language model (LLM)-derived hypotheses and atomistic graph neural network (GNN)-derived feedback. Identified catalysts in intermediate search steps undergo structural evaluation based on spatial orientation, reaction pathways, and stability. Scoring functions based on adsorption energies and reaction energy barriers steer the exploration in the LLM's knowledge space toward energetically favorable, high-efficiency catalysts. We introduce planning methods that automatically guide the exploration without human input, providing competitive performance against expert-enumerated chemical descriptor-based implementations. By integrating language-guided reasoning with computational chemistry feedback, our work pioneers AI-accelerated, trustworthy catalyst discovery.
For combinatorial optimization problems, model-based paradigms such as mixed-integer programming (MIP) and constraint programming (CP) aim to decouple modeling and solving a problem: the `holy grail' of declarative problem solving. We propose domain-independent dynamic programming (DIDP), a new model-based paradigm based on dynamic programming (DP). While DP is not new, it has typically been implemented as a problem-specific method. We introduce Dynamic Programming Description Language (DyPDL), a formalism to define DP models based on a state transition system, inspired by AI planning. We show that heuristic search algorithms can be used to solve DyPDL models and propose seven DIDP solvers. We experimentally compare our DIDP solvers with commercial MIP and CP solvers (solving MIP and CP models, respectively) on common benchmark instances of eleven combinatorial optimization problem classes. We show that DIDP outperforms MIP in nine problem classes, CP also in nine problem classes, and both MIP and CP in seven.
A fundamental (and largely open) challenge in sequential decision-making is dealing with non-stationary environments, where exogenous environmental conditions change over time. Such problems are traditionally modeled as non-stationary Markov decision processes (NSMDP). However, existing approaches for decision-making in NSMDPs have two major shortcomings: first, they assume that the updated environmental dynamics at the current time are known (although future dynamics can change); and second, planning is largely pessimistic, i.e., the agent acts ``safely'' to account for the non-stationary evolution of the environment. We argue that both these assumptions are invalid in practice -- updated environmental conditions are rarely known, and as the agent interacts with the environment, it can learn about the updated dynamics and avoid being pessimistic, at least in states whose dynamics it is confident about. We present a heuristic search algorithm called \textit{Adaptive Monte Carlo Tree Search (ADA-MCTS)} that addresses these challenges. We show that the agent can learn the updated dynamics of the environment over time and then act as it learns, i.e., if the agent is in a region of the state space about which it has updated knowledge, it can avoid being pessimistic. To quantify ``updated knowledge,'' we disintegrate the aleatoric and epistemic uncertainty in the agent's updated belief and show how the agent can use these estimates for decision-making. We compare the proposed approach with the multiple state-of-the-art approaches in decision-making across multiple well-established open-source problems and empirically show that our approach is faster and highly adaptive without sacrificing safety.
Symbolic regression (SR) aims to discover concise closed-form mathematical equations from data, a task fundamental to scientific discovery. However, the problem is highly challenging because closed-form equations lie in a complex combinatorial search space. Existing methods, ranging from heuristic search to reinforcement learning, fail to scale with the number of input variables. We make the observation that closed-form equations often have structural characteristics and invariances (e.g., the commutative law) that could be further exploited to build more effective symbolic regression solutions. Motivated by this observation, our key contribution is to leverage pre-trained deep generative models to capture the intrinsic regularities of equations, thereby providing a solid foundation for subsequent optimization steps. We show that our novel formalism unifies several prominent approaches of symbolic regression and offers a new perspective to justify and improve on the previous ad hoc designs, such as the usage of cross-entropy loss during pre-training. Specifically, we propose an instantiation of our framework, Deep Generative Symbolic Regression (DGSR). In our experiments, we show that DGSR achieves a higher recovery rate of true equations in the setting of a larger number of input variables, and it is more computationally efficient at inference time than state-of-the-art RL symbolic regression solutions.