In recent years, there has been notable interest in investigating combinatorial optimization (CO) problems by neural-based framework. An emerging strategy to tackle these challenging problems involves the adoption of graph neural networks (GNNs) as an alternative to traditional algorithms, a subject that has attracted considerable attention. Despite the growing popularity of GNNs and traditional algorithm solvers in the realm of CO, there is limited research on their integrated use and the correlation between them within an end-to-end framework. The primary focus of our work is to formulate a more efficient and precise framework for CO by employing decision-focused learning on graphs. Additionally, we introduce a decision-focused framework that utilizes GNNs to address CO problems with auxiliary support. To realize an end-to-end approach, we have designed two cascaded modules: (a) an unsupervised trained graph predictive model, and (b) a solver for quadratic binary unconstrained optimization. Empirical evaluations are conducted on various classical tasks, including maximum cut, maximum independent set, and minimum vertex cover. The experimental results on classical CO problems (i.e. MaxCut, MIS, and MVC) demonstrate the superiority of our method over both the standalone GNN approach and classical methods.

In recent years, graph neural networks (GNNs) have become increasingly popular for solving NP-hard combinatorial optimization (CO) problems, such as maximum cut and maximum independent set. The core idea behind these methods is to represent a CO problem as a graph and then use GNNs to learn the node/graph embedding with combinatorial information. Although these methods have achieved promising results, given a specific CO problem, the design of GNN architectures still requires heavy manual work with domain knowledge. Existing automated GNNs are mostly focused on traditional graph learning problems, which is inapplicable to solving NP-hard CO problems. To this end, we present a new class of \textbf{AUTO}mated \textbf{G}NNs for solving \textbf{NP}-hard problems, namely \textbf{AutoGNP}. We represent CO problems by GNNs and focus on two specific problems, i.e., mixed integer linear programming and quadratic unconstrained binary optimization. The idea of AutoGNP is to use graph neural architecture search algorithms to automatically find the best GNNs for a given NP-hard combinatorial optimization problem. Compared with existing graph neural architecture search algorithms, AutoGNP utilizes two-hop operators in the architecture search space. Moreover, AutoGNP utilizes simulated annealing and a strict early stopping policy to avoid local optimal solutions. Empirical results on benchmark combinatorial problems demonstrate the superiority of our proposed model.

Long traces and large event logs that originate from sensors and prediction models are becoming more common in our data-rich world. In such circumstances, conformance checking, a key task in process mining, can become computationally infeasible due to the exponential complexity of finding an optimal alignment. This paper introduces a novel sliding window approach to address these scalability challenges while preserving the interpretability of alignment-based methods. By breaking down traces into manageable subtraces and iteratively aligning each with the process model, our method significantly reduces the search space. The approach uses global information that captures structural properties of the trace and the process model to make informed alignment decisions, discarding unpromising alignments even if they are optimal for a local subtrace. This improves the overall accuracy of the results. Experimental evaluations demonstrate that the proposed method consistently finds optimal alignments in most cases and highlight its scalability. This is further supported by a theoretical complexity analysis, which shows the reduced growth of the search space compared to other common conformance checking methods. This work provides a valuable contribution towards efficient conformance checking for large-scale process mining applications.

Risk-sensitive linear quadratic regulator is one of the most fundamental problems in risk-sensitive optimal control. In this paper, we study online adaptive control of risk-sensitive linear quadratic regulator in the finite horizon episodic setting. We propose a simple least-squares greedy algorithm and show that it achieves $\widetilde{\mathcal{O}}(\log N)$ regret under a specific identifiability assumption, where $N$ is the total number of episodes. If the identifiability assumption is not satisfied, we propose incorporating exploration noise into the least-squares-based algorithm, resulting in an algorithm with $\widetilde{\mathcal{O}}(\sqrt{N})$ regret. To our best knowledge, this is the first set of regret bounds for episodic risk-sensitive linear quadratic regulator. Our proof relies on perturbation analysis of less-standard Riccati equations for risk-sensitive linear quadratic control, and a delicate analysis of the loss in the risk-sensitive performance criterion due to applying the suboptimal controller in the online learning process.

In unsupervised environment design, reinforcement learning agents are trained on environment configurations (levels) generated by an adversary that maximises some objective. Regret is a commonly used objective that theoretically results in a minimax regret (MMR) policy with desirable robustness guarantees; in particular, the agent's maximum regret is bounded. However, once the agent reaches this regret bound on all levels, the adversary will only sample levels where regret cannot be further reduced. Although there are possible performance improvements to be made outside of these regret-maximising levels, learning stagnates. In this work, we introduce Bayesian level-perfect MMR (BLP), a refinement of the minimax regret objective that overcomes this limitation. We formally show that solving for this objective results in a subset of MMR policies, and that BLP policies act consistently with a Perfect Bayesian policy over all levels. We further introduce an algorithm, ReMiDi, that results in a BLP policy at convergence. We empirically demonstrate that training on levels from a minimax regret adversary causes learning to prematurely stagnate, but that ReMiDi continues learning.

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.

Restless multi-armed bandits (RMAB) extend multi-armed bandits so pulling an arm impacts future states. Despite the success of RMABs, a key limiting assumption is the separability of rewards into a sum across arms. We address this deficiency by proposing restless-multi-armed bandit with global rewards (RMAB-G), a generalization of RMABs to global non-separable rewards. To solve RMAB-G, we develop the Linear- and Shapley-Whittle indices, which extend Whittle indices from RMABs to RMAB-Gs. We prove approximation bounds but also point out how these indices could fail when reward functions are highly non-linear. To overcome this, we propose two sets of adaptive policies: the first computes indices iteratively, and the second combines indices with Monte-Carlo Tree Search (MCTS). Empirically, we demonstrate that our proposed policies outperform baselines and index-based policies with synthetic data and real-world data from food rescue.

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.

AI systems have been shown to produce unfair results for certain subgroups of population, highlighting the need to understand bias on certain sensitive attributes. Current research often falls short, primarily focusing on the subgroups characterized by a single sensitive attribute, while neglecting the nature of intersectional fairness of multiple sensitive attributes. This paper focuses on its one fundamental aspect by discovering diverse high-bias subgroups under intersectional sensitive attributes. Specifically, we propose a Bias-Guided Generative Network (BGGN). By treating each bias value as a reward, BGGN efficiently generates high-bias intersectional sensitive attributes. Experiments on real-world text and image datasets demonstrate a diverse and efficient discovery of BGGN. To further evaluate the generated unseen but possible unfair intersectional sensitive attributes, we formulate them as prompts and use modern generative AI to produce new texts and images. The results of frequently generating biased data provides new insights of discovering potential unfairness in popular modern generative AI systems. Warning: This paper contains generative examples that are offensive in nature.

Recent methodologies in LLM self-training mostly rely on LLM generating responses and filtering those with correct output answers as training data. This approach often yields a low-quality fine-tuning training set (e.g., incorrect plans or intermediate reasoning). In this paper, we develop a reinforced self-training approach, called ReST-MCTS*, based on integrating process reward guidance with tree search MCTS* for collecting higher-quality reasoning traces as well as per-step value to train policy and reward models. ReST-MCTS* circumvents the per-step manual annotation typically used to train process rewards by tree-search-based reinforcement learning: Given oracle final correct answers, ReST-MCTS* is able to infer the correct process rewards by estimating the probability this step can help lead to the correct answer. These inferred rewards serve dual purposes: they act as value targets for further refining the process reward model and also facilitate the selection of high-quality traces for policy model self-training. We first show that the tree-search policy in ReST-MCTS* achieves higher accuracy compared with prior LLM reasoning baselines such as Best-of-N and Tree-of-Thought, within the same search budget. We then show that by using traces searched by this tree-search policy as training data, we can continuously enhance the three language models for multiple iterations, and outperform other self-training algorithms such as ReST$^\text{EM}$ and Self-Rewarding LM.