Taeyoung Yun

Minsu Kim, Taeyoung Yun, Emmanuel Bengio et al. · mila

Generative Flow Networks (GFlowNets) are amortized sampling methods that learn a distribution over discrete objects proportional to their rewards. GFlowNets exhibit a remarkable ability to generate diverse samples, yet occasionally struggle to consistently produce samples with high rewards due to over-exploration on wide sample space. This paper proposes to train GFlowNets with local search, which focuses on exploiting high-rewarded sample space to resolve this issue. Our main idea is to explore the local neighborhood via backtracking and reconstruction guided by backward and forward policies, respectively. This allows biasing the samples toward high-reward solutions, which is not possible for a typical GFlowNet solution generation scheme, which uses the forward policy to generate the solution from scratch. Extensive experiments demonstrate a remarkable performance improvement in several biochemical tasks. Source code is available: \url{https://github.com/dbsxodud-11/ls_gfn}.

Minsu Kim, Joohwan Ko, Taeyoung Yun et al. · mila

GFlowNets are probabilistic models that sequentially generate compositional structures through a stochastic policy. Among GFlowNets, temperature-conditional GFlowNets can introduce temperature-based controllability for exploration and exploitation. We propose \textit{Logit-scaling GFlowNets} (Logit-GFN), a novel architectural design that greatly accelerates the training of temperature-conditional GFlowNets. It is based on the idea that previously proposed approaches introduced numerical challenges in the deep network training, since different temperatures may give rise to very different gradient profiles as well as magnitudes of the policy's logits. We find that the challenge is greatly reduced if a learned function of the temperature is used to scale the policy's logits directly. Also, using Logit-GFN, GFlowNets can be improved by having better generalization capabilities in offline learning and mode discovery capabilities in online learning, which is empirically verified in various biological and chemical tasks. Our code is available at \url{https://github.com/dbsxodud-11/logit-gfn}

Jaewoo Lee, Hyeongyu Kang, Dohyun Kim et al.

Aligning a few-step generative model is challenging, since existing alignment frameworks typically rely on restrictive assumptions: a tractable likelihood, a specific ODE/SDE solver, or a particular model family. We introduce FAV, Few-step Generative Models Alignment via Sample-based Variational Inference, a general alignment framework that requires only sample access to the generator and the reference distribution. We cast alignment as sampling from a reward-tilted distribution anchored to a reference distribution. We leverage Stein Variational Gradient Descent as a sample-based variational inference scheme and amortize its particle updates into the generator parameters via fixed-point regression. We evaluate FAV on two domains: robotics manipulation and image generator alignment. On generative policy alignment for robotic manipulation, FAV outperforms prevailing policy extraction baselines across 56 offline and 30 offline-to-online RL tasks. For image generator alignment, FAV fine-tunes diverse few-step backbones, including GAN, drifting model, consistency models, and flow maps, scaling from ImageNet-$256$ to 1024$^2$ text-to-image synthesis. Code is available at https://github.com/Jaewoopudding/FAV.

Taeyoung Yun, Kanghoon Lee, Sujin Yun et al.

Complex urban road networks with high vehicle occupancy frequently face severe traffic congestion. Designing an effective strategy for managing multiple traffic lights plays a crucial role in managing congestion. However, most current traffic light management systems rely on human-crafted decisions, which may not adapt well to diverse traffic patterns. In this paper, we delve into two pivotal design components of the traffic light management system that can be dynamically adjusted to various traffic conditions: phase combination and phase time allocation. While numerous studies have sought an efficient strategy for managing traffic lights, most of these approaches consider a fixed traffic pattern and are limited to relatively small road networks. To overcome these limitations, we introduce a novel and practical framework to formulate the optimization of such design components using an offline meta black-box optimization. We then present a simple yet effective method to efficiently find a solution for the aforementioned problem. In our framework, we first collect an offline meta dataset consisting of pairs of design choices and corresponding congestion measures from various traffic patterns. After collecting the dataset, we employ the Attentive Neural Process (ANP) to predict the impact of the proposed design on congestion across various traffic patterns with well-calibrated uncertainty. Finally, Bayesian optimization, with ANP as a surrogate model, is utilized to find an optimal design for unseen traffic patterns through limited online simulations. Our experiment results show that our method outperforms state-of-the-art baselines on complex road networks in terms of the number of waiting vehicles. Surprisingly, the deployment of our method into a real-world traffic system was able to improve traffic throughput by 4.80\% compared to the original strategy.

Taeyoung Yun, Woocheol Shin, Inhyuck Song et al.

Gaussian Process (GP) kernels are central to Bayesian optimization (BO), yet designing effective kernels for high-dimensional problems still relies on extensive manual engineering. Existing automated approaches struggle in high dimensions for two bottlenecks: their kernel search space is limited to additions and multiplications of base kernels, and LLM-based approaches require conditioning on raw observations, which becomes infeasible due to context-length limits and the difficulty of extracting meaningful patterns. We introduce \textbf{Kernel Discovery}, a LLM-driven evolutionary framework for high-dimensional BO that searches a broader kernel space beyond predefined composition rules and does not require conditioning on observations. Motivated by the observation that directly prompting an LLM to generate kernel code yields syntactically varied but functionally identical kernels, we adopt a two-stage approach: an LLM first proposes novel mathematical forms, then a second LLM call converts each form into validated, executable code. We also propose a leave-one-out continuous ranked probability score (LOO-CRPS) as a selection criterion that penalizes overfitted kernels. On five high-dimensional BO benchmarks, our method achieves an average rank of \textbf{1.2 out of 17}, outperforming competitive baselines. We further analyze the discovered kernels to identify which kernels lead to improvements in high-dimensional BO.

Taeyoung Yun, Kiyoung Om, Jaewoo Lee et al.

Optimizing high-dimensional and complex black-box functions is crucial in numerous scientific applications. While Bayesian optimization (BO) is a powerful method for sample-efficient optimization, it struggles with the curse of dimensionality and scaling to thousands of evaluations. Recently, leveraging generative models to solve black-box optimization problems has emerged as a promising framework. However, those methods often underperform compared to BO methods due to limited expressivity and difficulty of uncertainty estimation in high-dimensional spaces. To overcome these issues, we introduce \textbf{DiBO}, a novel framework for solving high-dimensional black-box optimization problems. Our method iterates two stages. First, we train a diffusion model to capture the data distribution and deep ensembles to predict function values with uncertainty quantification. Second, we cast the candidate selection as a posterior inference problem to balance exploration and exploitation in high-dimensional spaces. Concretely, we fine-tune diffusion models to amortize posterior inference. Extensive experiments demonstrate that our method outperforms state-of-the-art baselines across synthetic and real-world tasks. Our code is publicly available \href{https://github.com/umkiyoung/DiBO}{here}.

Taeyoung Yun, Pierre-Luc St-Charles, Jinkyoo Park et al.

We address the challenge of generating diverse attack prompts for large language models (LLMs) that elicit harmful behaviors (e.g., insults, sexual content) and are used for safety fine-tuning. Rather than relying on manual prompt engineering, attacker LLMs can be trained with reinforcement learning (RL) to automatically generate such prompts using only a toxicity classifier as a reward. However, capturing a wide range of harmful behaviors is a significant challenge that requires explicit diversity objectives. Existing diversity-seeking RL methods often collapse to limited modes: once high-reward prompts are found, exploration of new regions is discouraged. Inspired by the active learning paradigm that encourages adaptive exploration, we introduce \textit{Active Attacks}, a novel RL-based red-teaming algorithm that adapts its attacks as the victim evolves. By periodically safety fine-tuning the victim LLM with collected attack prompts, rewards in exploited regions diminish, which forces the attacker to seek unexplored vulnerabilities. This process naturally induces an easy-to-hard exploration curriculum, where the attacker progresses beyond easy modes toward increasingly difficult ones. As a result, Active Attacks uncovers a wide range of local attack modes step by step, and their combination achieves wide coverage of the multi-mode distribution. Active Attacks, a simple plug-and-play module that seamlessly integrates into existing RL objectives, unexpectedly outperformed prior RL-based methods -- including GFlowNets, PPO, and REINFORCE -- by improving cross-attack success rates against GFlowNets, the previous state-of-the-art, from 0.07% to 31.28% (a relative gain greater than $400\ \times$) with only a 6% increase in computation. Our code is publicly available \href{https://github.com/dbsxodud-11/active_attacks}{here}.

Kiyoung Om, Kyuil Sim, Taeyoung Yun et al.

Optimizing high-dimensional black-box functions under black-box constraints is a pervasive task in a wide range of scientific and engineering problems. These problems are typically harder than unconstrained problems due to hard-to-find feasible regions. While Bayesian optimization (BO) methods have been developed to solve such problems, they often struggle with the curse of dimensionality. Recently, generative model-based approaches have emerged as a promising alternative for constrained optimization. However, they suffer from poor scalability and are vulnerable to mode collapse, particularly when the target distribution is highly multi-modal. In this paper, we propose a new framework to overcome these challenges. Our method iterates through two stages. First, we train flow-based models to capture the data distribution and surrogate models that predict both function values and constraint violations with uncertainty quantification. Second, we cast the candidate selection problem as a posterior inference problem to effectively search for promising candidates that have high objective values while not violating the constraints. During posterior inference, we find that the posterior distribution is highly multi-modal and has a large plateau due to constraints, especially when constraint feedback is given as binary indicators of feasibility. To mitigate this issue, we amortize the sampling from the posterior distribution in the latent space of flow-based models, which is much smoother than that in the data space. We empirically demonstrate that our method achieves superior performance on various synthetic and real-world constrained black-box optimization tasks. Our code is publicly available \href{https://github.com/umkiyoung/CiBO}{here}.

Taeyoung Yun, Sujin Yun, Jaewoo Lee et al.

Optimizing complex and high-dimensional black-box functions is ubiquitous in science and engineering fields. Unfortunately, the online evaluation of these functions is restricted due to time and safety constraints in most cases. In offline model-based optimization (MBO), we aim to find a design that maximizes the target function using only a pre-existing offline dataset. While prior methods consider forward or inverse approaches to address the problem, these approaches are limited by conservatism and the difficulty of learning highly multi-modal mappings. Recently, there has been an emerging paradigm of learning to improve solutions with synthetic trajectories constructed from the offline dataset. In this paper, we introduce a novel conditional generative modeling approach to produce trajectories toward high-scoring regions. First, we construct synthetic trajectories toward high-scoring regions using the dataset while injecting locality bias for consistent improvement directions. Then, we train a conditional diffusion model to generate trajectories conditioned on their scores. Lastly, we sample multiple trajectories from the trained model with guidance to explore high-scoring regions beyond the dataset and select high-fidelity designs among generated trajectories with the proxy function. Extensive experiment results demonstrate that our method outperforms competitive baselines on Design-Bench and its practical variants. The code is publicly available in \texttt{https://github.com/dbsxodud-11/GTG}.

Taeyoung Yun, Dinghuai Zhang, Jinkyoo Park et al.

Recent advances in text-to-image diffusion models have achieved impressive image generation capabilities. However, it remains challenging to control the generation process with desired properties (e.g., aesthetic quality, user intention), which can be expressed as black-box reward functions. In this paper, we focus on prompt adaptation, which refines the original prompt into model-preferred prompts to generate desired images. While prior work uses reinforcement learning (RL) to optimize prompts, we observe that applying RL often results in generating similar postfixes and deterministic behaviors. To this end, we introduce \textbf{P}rompt \textbf{A}daptation with \textbf{G}FlowNets (\textbf{PAG}), a novel approach that frames prompt adaptation as a probabilistic inference problem. Our key insight is that leveraging Generative Flow Networks (GFlowNets) allows us to shift from reward maximization to sampling from an unnormalized density function, enabling both high-quality and diverse prompt generation. However, we identify that a naive application of GFlowNets suffers from mode collapse and uncovers a previously overlooked phenomenon: the progressive loss of neural plasticity in the model, which is compounded by inefficient credit assignment in sequential prompt generation. To address this critical challenge, we develop a systematic approach in PAG with flow reactivation, reward-prioritized sampling, and reward decomposition for prompt adaptation. Extensive experiments validate that PAG successfully learns to sample effective and diverse prompts for text-to-image generation. We also show that PAG exhibits strong robustness across various reward functions and transferability to different text-to-image models.

Minsu Kim, Jiayao Gu, Ye Yuan et al.

Offline optimization is a fundamental challenge in science and engineering, where the goal is to optimize black-box functions using only offline datasets. This setting is particularly relevant when querying the objective function is prohibitively expensive or infeasible, with applications spanning protein engineering, material discovery, neural architecture search, and beyond. The main difficulty lies in accurately estimating the objective landscape beyond the available data, where extrapolations are fraught with significant epistemic uncertainty. This uncertainty can lead to objective hacking(reward hacking), exploiting model inaccuracies in unseen regions, or other spurious optimizations that yield misleadingly high performance estimates outside the training distribution. Recent advances in model-based optimization(MBO) have harnessed the generalization capabilities of deep neural networks to develop offline-specific surrogate and generative models. Trained with carefully designed strategies, these models are more robust against out-of-distribution issues, facilitating the discovery of improved designs. Despite its growing impact in accelerating scientific discovery, the field lacks a comprehensive review. To bridge this gap, we present the first thorough review of offline MBO. We begin by formalizing the problem for both single-objective and multi-objective settings and by reviewing recent benchmarks and evaluation metrics. We then categorize existing approaches into two key areas: surrogate modeling, which emphasizes accurate function approximation in out-of-distribution regions, and generative modeling, which explores high-dimensional design spaces to identify high-performing designs. Finally, we examine the key challenges and propose promising directions for advancement in this rapidly evolving field including safe control of superintelligent systems.

Jaewoo Lee, Minsu Kim, Sanghyeok Choi et al.

Diffusion alignment aims to optimize diffusion models for the downstream objective. While existing methods based on reinforcement learning or direct backpropagation achieve considerable success in maximizing rewards, they often suffer from reward over-optimization and mode collapse. We introduce Diffusion Alignment as Variational Expectation-Maximization (DAV), a framework that formulates diffusion alignment as an iterative process alternating between two complementary phases: the E-step and the M-step. In the E-step, we employ test-time search to generate diverse and reward-aligned samples. In the M-step, we refine the diffusion model using samples discovered by the E-step. We demonstrate that DAV can optimize reward while preserving diversity for both continuous and discrete tasks: text-to-image synthesis and DNA sequence design.