Modern society heavily relies on robotic systems, their use affects the aerospace, automotive, energy, disaster response, health care, manufacturing, and traffic management industries among countless others. From making robots walk Westervelt et al. [2007] to getting molecular swarms to kill cancer cells Wijewardhane et al. [2022], whole fields of research dedicate themselves to the problem of control. Intelligently selecting control strategies so that we can manage, direct, or command the trajectories a system can take distills the essence of problems faced in control. When a system can be controlled in the aforementioned manner using control loops, the system in question is termed a control system. Tackling the problem of control, the research community has produced many alternative solutions with varying trade-offs concerning what is achievable and how much we can represent these systems and our goals.

The ability of a robot to plan complex behaviors with real-time computation, rather than adhering to predesigned or offline-learned routines, alleviates the need for specialized algorithms or training for each problem instance. Monte Carlo Tree Search is a powerful planning algorithm that strategically explores simulated future possibilities, but it requires a discrete problem representation that is irreconcilable with the continuous dynamics of the physical world. We present Spectral Expansion Tree Search (SETS), a real-time, tree-based planner that uses the spectrum of the locally linearized system to construct a low-complexity and approximately equivalent discrete representation of the continuous world. We prove SETS converges to a bound of the globally optimal solution for continuous, deterministic and differentiable Markov Decision Processes, a broad class of problems that includes underactuated nonlinear dynamics, non-convex reward functions, and unstructured environments. We experimentally validate SETS on drone, spacecraft, and ground vehicle robots and one numerical experiment, each of which is not directly solvable with existing methods. We successfully show SETS automatically discovers a diverse set of optimal behaviors and motion trajectories in real time.

Software engineers operating in complex and dynamic environments must continuously adapt to evolving requirements, learn iteratively from experience, and reconsider their approaches based on new insights. However, current large language model (LLM)-based software agents often rely on rigid processes and tend to repeat ineffective actions without the capacity to evaluate their performance or adapt their strategies over time. To address these challenges, we propose SWE-Search, a multi-agent framework that integrates Monte Carlo Tree Search (MCTS) with a self-improvement mechanism to enhance software agents' performance on repository-level software tasks. SWE-Search extends traditional MCTS by incorporating a hybrid value function that leverages LLMs for both numerical value estimation and qualitative evaluation. This enables self-feedback loops where agents iteratively refine their strategies based on both quantitative numerical evaluations and qualitative natural language assessments of pursued trajectories. The framework includes a SWE-Agent for adaptive exploration, a Value Agent for iterative feedback, and a Discriminator Agent that facilitates multi-agent debate for collaborative decision-making. Applied to the SWE-bench benchmark, our approach demonstrates a 23% relative improvement in performance across five models compared to standard open-source agents without MCTS. Our analysis reveals how performance scales with increased search depth and identifies key factors that facilitate effective self-evaluation in software agents. This work highlights the potential of self-evaluation driven search techniques to enhance agent reasoning and planning in complex, dynamic software engineering environments.

In recent years, computing diverse sets of high quality solutions for combinatorial optimisation problems has gained significant attention in the area of artificial intelligence from both theoretical (Baste et al., 2022, 2019; Fomin et al., 2024; Hanaka et al., 2023) and experimental (Vonásek and Saska, 2018; Ingmar et al., 2020) perspectives. Prominent examples where diverse sets of high quality solutions are sought come from the area of path planning (Hanaka et al., 2021; Gao et al., 2022). Particularly, quality diversity (QD) algorithms have shown to produce excellent results for challenging problems in the areas such as robotics (Miao et al., 2022; Shen et al., 2020), games (Cully and Demiris, 2018) and combinatorial optimisation (Nikfarjam et al., 2024a). This work contributes to the theoretical understanding of QD algorithms. Such algorithms compute several solutions that occupy different areas of a so-called behavioural space. Approaches that use a multidimensional archive of phenotypic elites, called Map-Elites (Mouret and Clune, 2015), are among the most commonly used QD algorithms.

The drug development process is a critical challenge in the pharmaceutical industry due to its time-consuming nature and the need to discover new drug potentials to address various ailments. The initial step in drug development, drug target identification, often consumes considerable time. While valid, traditional methods such as in vivo and in vitro approaches are limited in their ability to analyze vast amounts of data efficiently, leading to wasteful outcomes. To expedite and streamline drug development, an increasing reliance on computer-aided drug design (CADD) approaches has merged. These sophisticated in silico methods offer a promising avenue for efficiently identifying viable drug candidates, thus providing pharmaceutical firms with significant opportunities to uncover new prospective drug targets. The main goal of this work is to review in silico methods used in the drug development process with a focus on identifying therapeutic targets linked to specific diseases at the genetic or protein level. This article thoroughly discusses A-to-Z in silico techniques, which are essential for identifying the targets of bioactive compounds and their potential therapeutic effects. This review intends to improve drug discovery processes by illuminating the state of these cutting-edge approaches, thereby maximizing the effectiveness and duration of clinical trials for novel drug target investigation.

Symbolic regression automatically searches for mathematical equations to reveal underlying mechanisms within datasets, offering enhanced interpretability compared to black box models. Traditionally, symbolic regression has been considered to be purely numeric-driven, with insufficient attention given to the potential contributions of visual information in augmenting this process. When dealing with high-dimensional and complex datasets, existing symbolic regression models are often inefficient and tend to generate overly complex equations, making subsequent mechanism analysis complicated. In this paper, we propose the vision-guided multimodal symbolic regression model, called ViSymRe, that systematically explores how visual information can improve various metrics of symbolic regression. Compared to traditional models, our proposed model has the following innovations: (1) It integrates three modalities: vision, symbol and numeric to enhance symbolic regression, enabling the model to benefit from the strengths of each modality; (2) It establishes a meta-learning framework that can learn from historical experiences to efficiently solve new symbolic regression problems; (3) It emphasizes the simplicity and structural rationality of the equations rather than merely numerical fitting. Extensive experiments show that our proposed model exhibits strong generalization capability and noise resistance. The equations it generates outperform state-of-the-art numeric-only baselines in terms of fitting effect, simplicity and structural accuracy, thus being able to facilitate accurate mechanism analysis and the development of theoretical models.

Circuit discovery with edge-level ablation has become a foundational framework for mechanism interpretability of language models. However, its focus on individual edges often overlooks the sequential, path-level causal relationships that underpin complex behaviors, thus potentially leading to misleading or incomplete circuit discoveries. To address this issue, we propose a novel path-level circuit discovery framework capturing how behaviors emerge through interconnected linear chain and build towards complex behaviors. Our framework is constructed upon a fully-disentangled linear combinations of ``memory circuits'' decomposed from the original model. To discover functional circuit paths, we leverage a 2-step pruning strategy by first reducing the computational graph to a faithful and minimal subgraph and then applying causal mediation to identify common paths of a specific skill, termed as skill paths. In contrast to circuit graph from existing works, we focus on the complete paths of a generic skill rather than on the fine-grained responses to individual components of the input. To demonstrate this, we explore three generic language skills, namely Previous Token Skill, Induction Skill and In-Context Learning Skill using our framework and provide more compelling evidence to substantiate stratification and inclusiveness of these skills.

To test scientific theories and develop individualized treatment rules, researchers often wish to learn heterogeneous treatment effects that can be consistently found across diverse populations and contexts. We consider the problem of generalizing heterogeneous treatment effects (HTE) based on data from multiple sites. A key challenge is that a target population may differ from the source sites in unknown and unobservable ways. This means that the estimates from site-specific models lack external validity, and a simple pooled analysis risks bias. We develop a robust CATE (conditional average treatment effect) estimation methodology with multisite data from heterogeneous populations. We propose a minimax-regret framework that learns a generalizable CATE model by minimizing the worst-case regret over a class of target populations whose CATE can be represented as convex combinations of site-specific CATEs. Using robust optimization, the proposed methodology accounts for distribution shifts in both individual covariates and treatment effect heterogeneity across sites. We show that the resulting CATE model has an interpretable closed-form solution, expressed as a weighted average of site-specific CATE models. Thus, researchers can utilize a flexible CATE estimation method within each site and aggregate site-specific estimates to produce the final model. Through simulations and a real-world application, we show that the proposed methodology improves the robustness and generalizability of existing approaches.

Explainable AI (XAI) methods typically focus on identifying essential input features or more abstract concepts for tasks like image or text classification. However, for algorithmic tasks like combinatorial optimization, these concepts may depend not only on the input but also on the current state of the network, like in the graph neural networks (GNN) case. This work studies concept learning for an existing GNN model trained to solve Boolean satisfiability (SAT). \textcolor{black}{Our analysis reveals that the model learns key concepts matching those guiding human-designed SAT heuristics, particularly the notion of 'support.' We demonstrate that these concepts are encoded in the top principal components (PCs) of the embedding's covariance matrix, allowing for unsupervised discovery. Using sparse PCA, we establish the minimality of these concepts and show their teachability through a simplified GNN. Two direct applications of our framework are (a) We improve the convergence time of the classical WalkSAT algorithm and (b) We use the discovered concepts to "reverse-engineer" the black-box GNN and rewrite it as a white-box textbook algorithm. Our results highlight the potential of concept learning in understanding and enhancing algorithmic neural networks for combinatorial optimization tasks.

One-shot methods have significantly advanced the field of neural architecture search (NAS) by adopting weight-sharing strategy to reduce search costs. However, the accuracy of performance estimation can be compromised by co-adaptation. Few-shot methods divide the entire supernet into individual sub-supernets by splitting edge by edge to alleviate this issue, yet neglect relationships among edges and result in performance degradation on huge search space. In this paper, we introduce HEP-NAS, a hierarchy-wise partition algorithm designed to further enhance accuracy. To begin with, HEP-NAS treats edges sharing the same end node as a hierarchy, permuting and splitting edges within the same hierarchy to directly search for the optimal operation combination for each intermediate node. This approach aligns more closely with the ultimate goal of NAS. Furthermore, HEP-NAS selects the most promising sub-supernet after each segmentation, progressively narrowing the search space in which the optimal architecture may exist. To improve performance evaluation of sub-supernets, HEP-NAS employs search space mutual distillation, stabilizing the training process and accelerating the convergence of each individual sub-supernet. Within a given budget, HEP-NAS enables the splitting of all edges and gradually searches for architectures with higher accuracy. Experimental results across various datasets and search spaces demonstrate the superiority of HEP-NAS compared to state-of-the-art methods.