The discovery of neural architectures from simple building blocks is a long-standing goal of Neural Architecture Search (NAS). Hierarchical search spaces are a promising step towards this goal but lack a unifying search space design framework and typically only search over some limited aspect of architectures. In this work, we introduce a unifying search space design framework based on context-free grammars that can naturally and compactly generate expressive hierarchical search spaces that are 100s of orders of magnitude larger than common spaces from the literature. By enhancing and using their properties, we effectively enable search over the complete architecture and can foster regularity. Further, we propose an efficient hierarchical kernel design for a Bayesian Optimization search strategy to efficiently search over such huge spaces.

A central goal of causal inference is to detect and estimate the treatment effects of a given treatment or intervention on an outcome variable of interest, where a member known as the heterogeneous treatment effect (HTE) is of growing popularity in recent practical applications such as the personalized medicine. In this paper, we model the HTE as a smooth nonparametric difference between two less smooth baseline functions, and determine the tight statistical limits of the nonparametric HTE estimation as a function of the covariate geometry. In particular, a two-stage nearest-neighbor-based estimator throwing away observations with poor matching quality is near minimax optimal. We also establish the tight dependence on the density ratio without the usual assumption that the covariate densities are bounded away from zero, where a key step is to employ a novel maximal inequality which could be of independent interest.

Solving complex planning problems has been a long-standing challenge in computer science. Learning-based subgoal search methods have shown promise in tackling these problems, but they often suffer from a lack of completeness guarantees, meaning that they may fail to find a solution even if one exists. In this paper, we propose an efficient approach to augment a subgoal search method to achieve completeness in discrete action spaces. Specifically, we augment the high-level search with low-level actions to execute a multi-level (hybrid) search, which we call complete subgoal search. This solution achieves the best of both worlds: the practical efficiency of high-level search and the completeness of low-level search. We apply the proposed search method to a recently proposed subgoal search algorithm and evaluate the algorithm trained on offline data on complex planning problems.

Searching for the Extreme Operating Conditions (EOCs) is one of the core problems of power system relay protection setting calculation. The current methods based on brute-force search, heuristic algorithms, and mathematical programming can hardly meet the requirements of today's power systems in terms of computation speed due to the drastic changes in operating conditions induced by renewables and power electronics. This paper proposes an EOC fast search method, named Graph Dueling Double Deep Q Network (Graph D3QN), which combines graph neural network and deep reinforcement learning to address this challenge. First, the EOC search problem is modeled as a Markov decision process, where the information of the underlying power system is extracted using graph neural networks, so that the EOC of the system can be found via deep reinforcement learning. Then, a two-stage Guided Learning and Free Exploration (GLFE) training framework is constructed to accelerate the convergence speed of reinforcement learning. Finally, the proposed Graph D3QN method is validated through case studies of searching maximum fault current for relay protection setting calculation on the IEEE 39-bus and 118-bus systems. The experimental results demonstrate that Graph D3QN can reduce the computation time by 10 to 1000 times while guaranteeing the accuracy of the selected EOCs.

Handcrafting heuristics for solving complex planning tasks (e.g., NP-hard combinatorial optimization (CO) problems) is a common practice but requires extensive domain knowledge. Recently, Large Language Model (LLM)-based automatic heuristics design (AHD) methods have shown promise in generating high-quality heuristics without manual intervention. Existing LLM-based AHD methods employ a population to maintain a fixed number of top-performing LLM-generated heuristics and introduce evolutionary computation (EC) to enhance the population iteratively. However, the population-based procedure brings greedy properties, often resulting in convergence to local optima. Instead, to more comprehensively explore the space of heuristics, we propose using Monte Carlo Tree Search (MCTS) for LLM-based heuristic evolution while preserving all LLM-generated heuristics in a tree structure. With a novel thought-alignment process and an exploration-decay technique, the proposed MCTS-AHD method delivers significantly higher-quality heuristics on various complex tasks. Our code is available at https://github.com/zz1358m/MCTS-AHD-master.

This tutorial provides an in-depth guide on inference-time guidance and alignment methods for optimizing downstream reward functions in diffusion models. While diffusion models are renowned for their generative modeling capabilities, practical applications in fields such as biology often require sample generation that maximizes specific metrics (e.g., stability, affinity in proteins, closeness to target structures). In these scenarios, diffusion models can be adapted not only to generate realistic samples but also to explicitly maximize desired measures at inference time without fine-tuning. This tutorial explores the foundational aspects of such inference-time algorithms. We review these methods from a unified perspective, demonstrating that current techniques -- such as Sequential Monte Carlo (SMC)-based guidance, value-based sampling, and classifier guidance -- aim to approximate soft optimal denoising processes (a.k.a. policies in RL) that combine pre-trained denoising processes with value functions serving as look-ahead functions that predict from intermediate states to terminal rewards. Within this framework, we present several novel algorithms not yet covered in the literature. Furthermore, we discuss (1) fine-tuning methods combined with inference-time techniques, (2) inference-time algorithms based on search algorithms such as Monte Carlo tree search, which have received limited attention in current research, and (3) connections between inference-time algorithms in language models and diffusion models. The code of this tutorial on protein design is available at https://github.com/masa-ue/AlignInversePro

Lookahead search has been a critical component of recent AI successes, such as in the games of chess, go, and poker. However, the search methods used in these games, and in many other settings, are tabular. Tabular search methods do not scale well with the size of the search space, and this problem is exacerbated by stochasticity and partial observability. In this work we replace tabular search with online model-based fine-tuning of a policy neural network via reinforcement learning, and show that this approach outperforms state-of-the-art search algorithms in benchmark settings. In particular, we use our search algorithm to achieve a new state-of-the-art result in self-play Hanabi, and show the generality of our algorithm by also showing that it outperforms tabular search in the Atari game Ms. Pacman.

Advances in the effectiveness of machine learning models have come at the cost of enormous complexity resulting in a poor understanding of how they function. Local surrogate methods have been used to approximate the workings of these complex models, but recent work has revealed their vulnerability to adversarial attacks where the explanation produced is appreciably different while the meaning and structure of the complex model's output remains similar. This prior work has focused on the existence of these weaknesses but not on their magnitude. Here we explore using an alternate search method with the goal of finding minimum viable perturbations, the fewest perturbations necessary to achieve a fixed similarity value between the original and altered text's explanation. Intuitively, a method that requires fewer perturbations to expose a given level of instability is inferior to one which requires more. This nuance allows for superior comparisons of the stability of explainability methods.

With the development of Vision Foundation Models (VFMs) in recent years, Visual In-Context Learning (VICL) has become a better choice compared to modifying models in most scenarios. Different from retraining or fine-tuning model, VICL does not require modifications to the model's weights or architecture, and only needs a prompt with demonstrations to teach VFM how to solve tasks. Currently, significant computational cost for finding optimal prompts for every test sample hinders the deployment of VICL, as determining which demonstrations to use for constructing prompts is very costly. In this paper, however, we find a counterintuitive phenomenon that most test samples actually achieve optimal performance under the same prompts, and searching for sample-level prompts only costs more time but results in completely identical prompts. Therefore, we propose task-level prompting to reduce the cost of searching for prompts during the inference stage and introduce two time-saving yet effective task-level prompt search strategies. Extensive experimental results show that our proposed method can identify near-optimal prompts and reach the best VICL performance with a minimal cost that prior work has never achieved.

This study develops a calibrated beam-based algorithm with awareness of the global attention distribution for neural abstractive summarization, aiming to improve the local optimality problem of the original beam search in a rigorous way. Specifically, a novel global protocol is proposed based on the attention distribution to stipulate how a global optimal hypothesis should attend to the source. A global scoring mechanism is then developed to regulate beam search to generate summaries in a near-global optimal fashion. This novel design enjoys a distinctive property, i.e., the global attention distribution could be predicted before inference, enabling step-wise improvements on the beam search through the global scoring mechanism. Extensive experiments on nine datasets show that the global (attention)-aware inference significantly improves state-of-the-art summarization models even using empirical hyper-parameters.