Jungtaek Kim

Jaden Park, Jungtaek Kim, Jongwon Jeong et al.

Language Model (LM) agents are increasingly used in complex open-ended decision-making tasks, from AI coding to physical AI. A core requirement in these settings is the ability to both explore the problem space and exploit acquired knowledge effectively. However, systematically distinguishing and quantifying exploration and exploitation from observed actions without access to the agent's internal policy remains challenging. To address this, we design controllable environments inspired by practical embodied AI scenarios. Each environment consists of a partially observable 2D grid map and an unknown task Directed Acyclic Graph (DAG). The map generation can be programmatically adjusted to emphasize exploration or exploitation difficulty. To enable policy-agnostic evaluation, we design a metric to quantify exploration and exploitation errors from agent's actions. We evaluate a variety of frontier LM agents and find that even state-of-the-art models struggle on our task, with different models exhibiting distinct failure modes. We further observe that reasoning models solve the task more effectively and show both exploration and exploitation can be significantly improved through minimal harness engineering. We release our code \href{https://github.com/jjj-madison/measurable-explore-exploit}{here}.

Jinhwi Lee, Jungtaek Kim, Hyunsoo Chung et al.

Assembling parts into an object is a combinatorial problem that arises in a variety of contexts in the real world and involves numerous applications in science and engineering. Previous related work tackles limited cases with identical unit parts or jigsaw-style parts of textured shapes, which greatly mitigate combinatorial challenges of the problem. In this work, we introduce the more challenging problem of shape assembly, which involves textureless fragments of arbitrary shapes with indistinctive junctions, and then propose a learning-based approach to solving it. We demonstrate the effectiveness on shape assembly tasks with various scenarios, including the ones with abnormal fragments (e.g., missing and distorted), the different number of fragments, and different rotation discretization.

Seokjun Ahn, Jungtaek Kim, Minsu Cho et al.

We tackle the problem of sequential brick assembly with LEGO bricks to create combinatorial 3D structures. This problem is challenging since this brick assembly task encompasses the characteristics of combinatorial optimization problems. In particular, the number of assemblable structures increases exponentially as the number of bricks used increases. To solve this problem, we propose a new method to predict the scores of the next brick position by employing a U-shaped sparse 3D convolutional neural network. Along with the 3D convolutional network, a one-initialized brick-sized convolution filter is used to efficiently validate assembly constraints between bricks without training itself. By the nature of this one-initialized convolution filter, we can readily consider several different brick types by benefiting from modern implementation of convolution operations. To generate a novel structure, we devise a sampling strategy to determine the next brick position considering the satisfaction of assembly constraints. Moreover, our method is designed for either budget-free or budget-aware scenario where a budget may confine the number of bricks and their types. We demonstrate that our method successfully generates a variety of brick structures and outperforms existing methods with Bayesian optimization, deep graph generative model, and reinforcement learning.

Yuchen Zeng, Shuibai Zhang, Wonjun Kang et al.

Large Reasoning Models (LRMs) are Large Language Models (LLMs) explicitly trained to generate long-form Chain-of-Thoughts (CoTs), achieving impressive success on challenging tasks like math and programming. However, their underlying reasoning "algorithms" remain poorly understood. To investigate this, we propose ReJump, which represents a reasoning trace as a visitation order over nodes in a tree of intermediate problem-solving steps. Transitions between nodes, which we term jumps, include adjacent moves that capture behaviors such as calculation, and non-adjacent moves that capture behaviors such as backtracking and verification. ReJump enables analyzing LLM reasoning with diverse metrics that quantify exploration, exploitation, overthinking, forgetting, and verification. Using our proposed LLM agent to extract reasoning traces into ReJump format, we evaluate state-of-the-art LRMs on two tasks and find that models with similar accuracy can exhibit distinct reasoning behaviors, while different tasks favor different reasoning styles (e.g., varying balance between exploration and exploitation). To further understand how learning strategies shape reasoning, we use ReJump to compare distilled LRMs with their teachers, CoT-prompted LLMs with LRMs, and to examine how the number of reasoning examples and reinforcement learning affect reasoning behavior. Finally, we show that ReJump can improve reasoning quality at test time through strategies such as ReJump-guided Best-of-N selection and prompt selection. Our code is publicly available at https://github.com/UW-Madison-Lee-Lab/ReJump.

Quanliang Liu, Jungtaek Kim, Kangwook Lee et al.

Vision-language models (VLMs) have shown strong potential for scientific image understanding, but general-purpose models often lack the domain-specific visual knowledge required for reliable materials characterization. In this work, we fine-tuned an open-source VLM (Qwen3-VL-32B-Instruct) for fracture-surface image analysis using a curated dataset of 13,168 open-source, literature-mined fracture-surface images. Morphology annotations were generated by GPT-5.2-Reasoning (high) from both the images and relevant excerpts of their source papers, and the dataset was further enriched with targeted manual collection and rotation-based augmentation. The resulting specialist model outperforms flagship proprietary multimodal models on a benchmark of 100 manually annotated images. It achieves a precision of 0.92, compared to 0.35 for the base Qwen3-VL-32B-Instruct, 0.58 for GPT-5.5-Reasoning (high), and 0.78 for Gemini 3.1 Pro-Reasoning (high). Dataset ablations show that manual collection of rare-feature images and augmentation via image rotation are both beneficial to improve recognition of less common fracture morphology features. We further discuss integrated use of the fine-tuned model with proprietary models to combine fracture-specific visual accuracy with broader multimodal reasoning for autonomous fractography. Although focused on fracture-surface images, this work demonstrates how VLMs can be adapted through targeted collection and fine-tuning on novel feature images to recognize those features and support downstream decision-making in autonomous microscopy workflows.

Tackgeun You, Mijeong Kim, Jungtaek Kim et al.

We propose a novel approach to learning the generative neural fields represented by linear combinations of implicit basis networks. Our algorithm learns basis networks in the form of implicit neural representations and their coefficients in a latent space by either conducting meta-learning or adopting auto-decoding paradigms. The proposed method easily enlarges the capacity of generative neural fields by increasing the number of basis networks while maintaining the size of a network for inference to be small through their weighted model averaging. Consequently, sampling instances using the model is efficient in terms of latency and memory footprint. Moreover, we customize denoising diffusion probabilistic model for a target task to sample latent mixture coefficients, which allows our final model to generate unseen data effectively. Experiments show that our approach achieves competitive generation performance on diverse benchmarks for images, voxel data, and NeRF scenes without sophisticated designs for specific modalities and domains.

Jungtaek Kim, Thomas Zeng, Ziqian Lin et al.

Effective problem solving with Large Language Models (LLMs) can be enhanced when they are paired with external search algorithms. By viewing the space of diverse ideas and their follow-up possibilities as a tree structure, the search algorithm can navigate such a search space and guide the LLM toward better solutions more efficiently. While the search algorithm enables an effective balance between exploitation and exploration of a tree-structured space, the need for an external component can complicate the overall problem-solving process. We therefore pose the following question: Can LLMs or their underlying Transformer architectures approximate a search algorithm? To answer this question, we first introduce a simplified framework in which tree extensions and feedback signals are externally specified, allowing for controlled evaluation of search capabilities. We call this setting unknown tree search with bandit feedback. Within this setting, we show that Transformers are theoretically expressive enough to implement distinct search strategies and can be trained from scratch to approximate those strategies. Our Transformer models exhibit the possibility of generalizing to unseen conditions such as longer horizons or deeper trees. Furthermore, we demonstrate that continued task-focused training unlocks the complete capabilities of a pretrained LLM, by fine-tuning the LLM on search trajectories.

Jungtaek Kim, Mingxuan Li, Oliver Hinder et al.

Nanophotonic structures have versatile applications including solar cells, anti-reflective coatings, electromagnetic interference shielding, optical filters, and light emitting diodes. To design and understand these nanophotonic structures, electrodynamic simulations are essential. These simulations enable us to model electromagnetic fields over time and calculate optical properties. In this work, we introduce frameworks and benchmarks to evaluate nanophotonic structures in the context of parametric structure design problems. The benchmarks are instrumental in assessing the performance of optimization algorithms and identifying an optimal structure based on target optical properties. Moreover, we explore the impact of varying grid sizes in electrodynamic simulations, shedding light on how evaluation fidelity can be strategically leveraged in enhancing structure designs.

Jungtaek Kim, Jeongbeen Yoon, Minsu Cho

Sorting is a fundamental operation of all computer systems, having been a long-standing significant research topic. Beyond the problem formulation of traditional sorting algorithms, we consider sorting problems for more abstract yet expressive inputs, e.g., multi-digit images and image fragments, through a neural sorting network. To learn a mapping from a high-dimensional input to an ordinal variable, the differentiability of sorting networks needs to be guaranteed. In this paper we define a softening error by a differentiable swap function, and develop an error-free swap function that holds a non-decreasing condition and differentiability. Furthermore, a permutation-equivariant Transformer network with multi-head attention is adopted to capture dependency between given inputs and also leverage its model capacity with self-attention. Experiments on diverse sorting benchmarks show that our methods perform better than or comparable to baseline methods.

Hyunsoo Chung, Jungtaek Kim, Hyungeun Jo et al.

A choice of optimization objective is immensely pivotal in the design of a recommender system as it affects the general modeling process of a user's intent from previous interactions. Existing approaches mainly adhere to three categories of loss functions: pairwise, pointwise, and setwise loss functions. Despite their effectiveness, a critical and common drawback of such objectives is viewing the next observed item as a unique positive while considering all remaining items equally negative. Such a binary label assignment is generally limited to assuring a higher recommendation score of the positive item, neglecting potential structures induced by varying preferences between other unobserved items. To alleviate this issue, we propose a novel method that extends original objectives to explicitly leverage the different levels of preferences as relative orders between their scores. Finally, we demonstrate the superior performance of our method compared to baseline objectives.

Rylee Thompson, Boris Knyazev, Elahe Ghalebi et al.

In image generation, generative models can be evaluated naturally by visually inspecting model outputs. However, this is not always the case for graph generative models (GGMs), making their evaluation challenging. Currently, the standard process for evaluating GGMs suffers from three critical limitations: i) it does not produce a single score which makes model selection challenging, ii) in many cases it fails to consider underlying edge and node features, and iii) it is prohibitively slow to perform. In this work, we mitigate these issues by searching for scalar, domain-agnostic, and scalable metrics for evaluating and ranking GGMs. To this end, we study existing GGM metrics and neural-network-based metrics emerging from generative models of images that use embeddings extracted from a task-specific network. Motivated by the power of certain Graph Neural Networks (GNNs) to extract meaningful graph representations without any training, we introduce several metrics based on the features extracted by an untrained random GNN. We design experiments to thoroughly test metrics on their ability to measure the diversity and fidelity of generated graphs, as well as their sample and computational efficiency. Depending on the quantity of samples, we recommend one of two random-GNN-based metrics that we show to be more expressive than pre-existing metrics. While we focus on applying these metrics to GGM evaluation, in practice this enables the ability to easily compute the dissimilarity between any two sets of graphs regardless of domain. Our code is released at: https://github.com/uoguelph-mlrg/GGM-metrics.

Jungtaek Kim, Hyunsoo Chung, Jinhwi Lee et al.

Sequential assembly with geometric primitives has drawn attention in robotics and 3D vision since it yields a practical blueprint to construct a target shape. However, due to its combinatorial property, a greedy method falls short of generating a sequence of volumetric primitives. To alleviate this consequence induced by a huge number of feasible combinations, we propose a combinatorial 3D shape generation framework. The proposed framework reflects an important aspect of human generation processes in real life -- we often create a 3D shape by sequentially assembling unit primitives with geometric constraints. To find the desired combination regarding combination evaluations, we adopt Bayesian optimization, which is able to exploit and explore efficiently the feasible regions constrained by the current primitive placements. An evaluation function conveys global structure guidance for an assembly process and stability in terms of gravity and external forces simultaneously. Experimental results demonstrate that our method successfully generates combinatorial 3D shapes and simulates more realistic generation processes. We also introduce a new dataset for combinatorial 3D shape generation. All the codes are available at \url{https://github.com/POSTECH-CVLab/Combinatorial-3D-Shape-Generation}.

Jongwon Jeong, Jungtaek Kim, Kangwook Lee

Language Model (LM) agents have demonstrated remarkable capabilities in solving tasks that require multiple interactions with the environment. However, they remain vulnerable in environments where a single error often leads to irrecoverable failure, particularly under strict feasibility constraints. We systematically analyze existing agent frameworks, identifying imperfect planning and stochastic execution as the primary causes. To address these challenges, we propose Tool-guided Adaptive Planning with constrained Execution (TAPE). TAPE enhances planning capability by aggregating multiple plans into a graph and employing an external solver to identify a feasible path. During execution, TAPE employs constrained decoding to reduce sampling noise, while adaptively re-planning whenever environmental feedback deviates from the intended state. Experiments across Sokoban, ALFWorld, MuSiQue, and GSM8K-Hard demonstrate that TAPE consistently outperforms existing frameworks, with particularly large gains on hard settings, improving success rates by 21.0 percentage points on hard settings on average, and by 20.0 percentage points for weaker base models on average. Code and data available at here.

Thomas Zeng, Shuibai Zhang, Shutong Wu et al.

Process Reward Models (PRMs) have proven effective at enhancing mathematical reasoning for Large Language Models (LLMs) by leveraging increased inference-time computation. However, they are predominantly trained on mathematical data and their generalizability to non-mathematical domains has not been rigorously studied. In response, this work first shows that current PRMs have poor performance in other domains. To address this limitation, we introduce VersaPRM, a multi-domain PRM trained on synthetic reasoning data generated using our novel data generation and annotation method. VersaPRM achieves consistent performance gains across diverse domains. For instance, in the MMLU-Pro category of Law, VersaPRM via weighted majority voting, achieves a 7.9% performance gain over the majority voting baseline -- surpassing Qwen2.5-Math-PRM's gain of 1.3%. We further contribute to the community by open-sourcing all data, code and models for VersaPRM.

Kwang-Sung Jun, Jungtaek Kim

Adapting to a priori unknown noise level is a very important but challenging problem in sequential decision-making as efficient exploration typically requires knowledge of the noise level, which is often loosely specified. We report significant progress in addressing this issue for linear bandits in two respects. First, we propose a novel confidence set that is `semi-adaptive' to the unknown sub-Gaussian parameter $σ_*^2$ in the sense that the (normalized) confidence width scales with $\sqrt{dσ_*^2 + σ_0^2}$ where $d$ is the dimension and $σ_0^2$ is the specified sub-Gaussian parameter (known) that can be much larger than $σ_*^2$. This is a significant improvement over $\sqrt{dσ_0^2}$ of the standard confidence set of Abbasi-Yadkori et al. (2011), especially when $d$ is large or $σ_*^2=0$. We show that this leads to an improved regret bound in linear bandits. Second, for bounded rewards, we propose a novel variance-adaptive confidence set that has much improved numerical performance upon prior art. We then apply this confidence set to develop, as we claim, the first practical variance-adaptive linear bandit algorithm via an optimistic approach, which is enabled by our novel regret analysis technique. Both of our confidence sets rely critically on `regret equality' from online learning. Our empirical evaluation in diverse Bayesian optimization tasks shows that our proposed algorithms demonstrate better or comparable performance compared to existing methods.

Chaeyun Jang, Hyungi Lee, Jungtaek Kim et al.

Fine-tuning pre-trained models for downstream tasks is a widely adopted technique known for its adaptability and reliability across various domains. Despite its conceptual simplicity, fine-tuning entails several troublesome engineering choices, such as selecting hyperparameters and determining checkpoints from an optimization trajectory. To tackle the difficulty of choosing the best model, one effective solution is model fusion, which combines multiple models in a parameter space. However, we observe a large discrepancy between loss and metric landscapes during the fine-tuning of pre-trained language models. Building on this observation, we introduce a novel model fusion technique that optimizes both the desired metric and loss through multi-objective Bayesian optimization. In addition, to effectively select hyperparameters, we establish a two-stage procedure by integrating Bayesian optimization processes into our framework. Experiments across various downstream tasks show considerable performance improvements using our Bayesian optimization-guided method.

Mijeong Kim, Jungtaek Kim, Bohyung Han

We present GP-4DGS, a novel framework that integrates Gaussian Processes (GPs) into 4D Gaussian Splatting (4DGS) for principled probabilistic modeling of dynamic scenes. While existing 4DGS methods focus on deterministic reconstruction, they are inherently limited in capturing motion ambiguity and lack mechanisms to assess prediction reliability. By leveraging the kernel-based probabilistic nature of GPs, our approach introduces three key capabilities: (i) uncertainty quantification for motion predictions, (ii) motion estimation for unobserved or sparsely sampled regions, and (iii) temporal extrapolation beyond observed training frames. To scale GPs to the large number of Gaussian primitives in 4DGS, we design spatio-temporal kernels that capture the correlation structure of deformation fields and adopt variational Gaussian Processes with inducing points for tractable inference. Our experiments show that GP-4DGS enhances reconstruction quality while providing reliable uncertainty estimates that effectively identify regions of high motion ambiguity. By addressing these challenges, our work takes a meaningful step toward bridging probabilistic modeling and neural graphics.

Jungtaek Kim

Bayesian optimization is a principled optimization strategy for a black-box objective function. It shows its effectiveness in a wide variety of real-world applications such as scientific discovery and experimental design. In general, the performance of Bayesian optimization is reported through regret-based metrics such as instantaneous, simple, and cumulative regrets. These metrics only rely on function evaluations, so that they do not consider geometric relationships between query points and global solutions, or query points themselves. Notably, they cannot discriminate if multiple global solutions are successfully found. Moreover, they do not evaluate Bayesian optimization's abilities to exploit and explore a search space given. To tackle these issues, we propose four new geometric metrics, i.e., precision, recall, average degree, and average distance. These metrics allow us to compare Bayesian optimization algorithms considering the geometry of both query points and global optima, or query points. However, they are accompanied by an extra parameter, which needs to be carefully determined. We therefore devise the parameter-free forms of the respective metrics by integrating out the additional parameter. Finally, we validate that our proposed metrics can provide more delicate interpretation of Bayesian optimization, on top of assessment via the conventional metrics.

Jungtaek Kim

Bayesian optimization has attracted huge attention from diverse research areas in science and engineering, since it is capable of efficiently finding a global optimum of an expensive-to-evaluate black-box function. In general, a probabilistic regression model is widely used as a surrogate function to model an explicit distribution over function evaluations given an input to estimate and a training dataset. Beyond the probabilistic regression-based methods, density ratio estimation-based Bayesian optimization has been suggested in order to estimate a density ratio of the groups relatively close and relatively far to a global optimum. Developing this line of research further, supervised classifiers are employed to estimate a class probability for the two groups instead of a density ratio. However, the supervised classifiers used in this strategy are prone to be overconfident for known knowledge on global solution candidates. Supposing that we have access to unlabeled points, e.g., predefined fixed-size pools, we propose density ratio estimation-based Bayesian optimization with semi-supervised learning to solve this challenge. Finally, we show the empirical results of our methods and several baseline methods in two distinct scenarios with unlabeled point sampling and a fixed-size pool, and analyze the validity of our methods in diverse experiments.

Jungtaek Kim, Seungjin Choi

Sequential model-based optimization sequentially selects a candidate point by constructing a surrogate model with the history of evaluations, to solve a black-box optimization problem. Gaussian process (GP) regression is a popular choice as a surrogate model, because of its capability of calculating prediction uncertainty analytically. On the other hand, an ensemble of randomized trees is another option and has practical merits over GPs due to its scalability and easiness of handling continuous/discrete mixed variables. In this paper we revisit various ensembles of randomized trees to investigate their behavior in the perspective of prediction uncertainty estimation. Then, we propose a new way of constructing an ensemble of randomized trees, referred to as BwO forest, where bagging with oversampling is employed to construct bootstrapped samples that are used to build randomized trees with random splitting. Experimental results demonstrate the validity and good performance of BwO forest over existing tree-based models in various circumstances.

Hyunsoo Chung, Jungtaek Kim, Boris Knyazev et al.

Discovering a solution in a combinatorial space is prevalent in many real-world problems but it is also challenging due to diverse complex constraints and the vast number of possible combinations. To address such a problem, we introduce a novel formulation, combinatorial construction, which requires a building agent to assemble unit primitives (i.e., LEGO bricks) sequentially -- every connection between two bricks must follow a fixed rule, while no bricks mutually overlap. To construct a target object, we provide incomplete knowledge about the desired target (i.e., 2D images) instead of exact and explicit volumetric information to the agent. This problem requires a comprehensive understanding of partial information and long-term planning to append a brick sequentially, which leads us to employ reinforcement learning. The approach has to consider a variable-sized action space where a large number of invalid actions, which would cause overlap between bricks, exist. To resolve these issues, our model, dubbed Brick-by-Brick, adopts an action validity prediction network that efficiently filters invalid actions for an actor-critic network. We demonstrate that the proposed method successfully learns to construct an unseen object conditioned on a single image or multiple views of a target object.

Jungtaek Kim, Seungjin Choi, Minsu Cho

Bayesian optimization is a popular method for solving the problem of global optimization of an expensive-to-evaluate black-box function. It relies on a probabilistic surrogate model of the objective function, upon which an acquisition function is built to determine where next to evaluate the objective function. In general, Bayesian optimization with Gaussian process regression operates on a continuous space. When input variables are categorical or discrete, an extra care is needed. A common approach is to use one-hot encoded or Boolean representation for categorical variables which might yield a combinatorial explosion problem. In this paper we present a method for Bayesian optimization in a combinatorial space, which can operate well in a large combinatorial space. The main idea is to use a random mapping which embeds the combinatorial space into a convex polytope in a continuous space, on which all essential process is performed to determine a solution to the black-box optimization in the combinatorial space. We describe our combinatorial Bayesian optimization algorithm and present its regret analysis. Numerical experiments demonstrate that our method shows satisfactory performance compared to existing methods.

Juho Lee, Yoonho Lee, Jungtaek Kim et al.

Unlike in the traditional statistical modeling for which a user typically hand-specify a prior, Neural Processes (NPs) implicitly define a broad class of stochastic processes with neural networks. Given a data stream, NP learns a stochastic process that best describes the data. While this "data-driven" way of learning stochastic processes has proven to handle various types of data, NPs still rely on an assumption that uncertainty in stochastic processes is modeled by a single latent variable, which potentially limits the flexibility. To this end, we propose the Boostrapping Neural Process (BNP), a novel extension of the NP family using the bootstrap. The bootstrap is a classical data-driven technique for estimating uncertainty, which allows BNP to learn the stochasticity in NPs without assuming a particular form. We demonstrate the efficacy of BNP on various types of data and its robustness in the presence of model-data mismatch.

Jungtaek Kim, Michael McCourt, Tackgeun You et al.

We propose a practical Bayesian optimization method over sets, to minimize a black-box function that takes a set as a single input. Because set inputs are permutation-invariant, traditional Gaussian process-based Bayesian optimization strategies which assume vector inputs can fall short. To address this, we develop a Bayesian optimization method with \emph{set kernel} that is used to build surrogate functions. This kernel accumulates similarity over set elements to enforce permutation-invariance, but this comes at a greater computational cost. To reduce this burden, we propose two key components: (i) a more efficient approximate set kernel which is still positive-definite and is an unbiased estimator of the true set kernel with upper-bounded variance in terms of the number of subsamples, (ii) a constrained acquisition function optimization over sets, which uses symmetry of the feasible region that defines a set input. Finally, we present several numerical experiments which demonstrate that our method outperforms other methods.

Jungtaek Kim, Seungjin Choi

We propose a practical Bayesian optimization method using Gaussian process regression, of which the marginal likelihood is maximized where the number of model selection steps is guided by a pre-defined threshold. Since Bayesian optimization consumes a large portion of its execution time in finding the optimal free parameters for Gaussian process regression, our simple, but straightforward method is able to mitigate the time complexity and speed up the overall Bayesian optimization procedure. Finally, the experimental results show that our method is effective to reduce the execution time in most of cases, with less loss of optimization quality.

Minseop Park, Jungtaek Kim, Saehoon Kim et al.

A meta-model is trained on a distribution of similar tasks such that it learns an algorithm that can quickly adapt to a novel task with only a handful of labeled examples. Most of current meta-learning methods assume that the meta-training set consists of relevant tasks sampled from a single distribution. In practice, however, a new task is often out of the task distribution, yielding a performance degradation. One way to tackle this problem is to construct an ensemble of meta-learners such that each meta-learner is trained on different task distribution. In this paper we present a method for constructing a mixture of meta-learners (MxML), where mixing parameters are determined by the weight prediction network (WPN) optimized to improve the few-shot classification performance. Experiments on various datasets demonstrate that MxML significantly outperforms state-of-the-art meta-learners, or their naive ensemble in the case of out-of-distribution as well as in-distribution tasks.

Jungtaek Kim, Seungjin Choi

Bayesian optimization is a sample-efficient method for finding a global optimum of an expensive-to-evaluate black-box function. A global solution is found by accumulating a pair of query point and its function value, repeating these two procedures: (i) modeling a surrogate function; (ii) maximizing an acquisition function to determine where next to query. Convergence guarantees are only valid when the global optimizer of the acquisition function is found at each round and selected as the next query point. In practice, however, local optimizers of an acquisition function are also used, since searching for the global optimizer is often a non-trivial or time-consuming task. In this paper we consider three popular acquisition functions, PI, EI, and GP-UCB induced by Gaussian process regression. Then we present a performance analysis on the behavior of local optimizers of those acquisition functions, in terms of {\em instantaneous regrets} over global optimizers. We also introduce an analysis, allowing a local optimization method to start from multiple different initial conditions. Numerical experiments confirm the validity of our theoretical analysis.

Juho Lee, Yoonho Lee, Jungtaek Kim et al.

Many machine learning tasks such as multiple instance learning, 3D shape recognition, and few-shot image classification are defined on sets of instances. Since solutions to such problems do not depend on the order of elements of the set, models used to address them should be permutation invariant. We present an attention-based neural network module, the Set Transformer, specifically designed to model interactions among elements in the input set. The model consists of an encoder and a decoder, both of which rely on attention mechanisms. In an effort to reduce computational complexity, we introduce an attention scheme inspired by inducing point methods from sparse Gaussian process literature. It reduces the computation time of self-attention from quadratic to linear in the number of elements in the set. We show that our model is theoretically attractive and we evaluate it on a range of tasks, demonstrating the state-of-the-art performance compared to recent methods for set-structured data.

Jungtaek Kim, Saehoon Kim, Seungjin Choi

Hyperparameter optimization aims to find the optimal hyperparameter configuration of a machine learning model, which provides the best performance on a validation dataset. Manual search usually leads to get stuck in a local hyperparameter configuration, and heavily depends on human intuition and experience. A simple alternative of manual search is random/grid search on a space of hyperparameters, which still undergoes extensive evaluations of validation errors in order to find its best configuration. Bayesian optimization that is a global optimization method for black-box functions is now popular for hyperparameter optimization, since it greatly reduces the number of validation error evaluations required, compared to random/grid search. Bayesian optimization generally finds the best hyperparameter configuration from random initialization without any prior knowledge. This motivates us to let Bayesian optimization start from the configurations that were successful on similar datasets, which are able to remarkably minimize the number of evaluations. In this paper, we propose deep metric learning to learn meta-features over datasets such that the similarity over them is effectively measured by Euclidean distance between their associated meta-features. To this end, we introduce a Siamese network composed of deep feature and meta-feature extractors, where deep feature extractor provides a semantic representation of each instance in a dataset and meta-feature extractor aggregates a set of deep features to encode a single representation over a dataset. Then, our learned meta-features are used to select a few datasets similar to the new dataset, so that hyperparameters in similar datasets are adopted as initializations to warm-start Bayesian hyperparameter optimization.