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 Prompt Adaptation with GFlowNets (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 max-imization 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.

Amortized inference is the task of training a parametric model, such as a neural network, to approximate a distribution with a given unnormalized density where exact sampling is intractable. When sampling is modeled as a sequential decision-making process, reinforcement learning (RL) methods, such as generative flow networks, can be used to train the sampling policy. Off-policy RL training facilitates the discovery of diverse, high-reward candidates, but existing methods still face challenges in efficient exploration. We propose to use an adaptive training distribution (the Teacher) to guide the training of the primary amortized sampler (the Student). The Teacher, an auxiliary behavior model, is trained to sample high-loss regions of the Student and can generalize across unexplored modes, thereby enhancing mode coverage by providing an efficient training curriculum. We validate the effectiveness of this approach in a synthetic environment designed to present an exploration challenge, two diffusion-based sampling tasks, and four biochemical discovery tasks demonstrating its ability to improve sample efficiency and mode coverage. Source code is available at https://github.com/alstn12088/adaptive-teacher.

Designing biological sequences with desired properties is challenging due to vast search spaces and limited evaluation budgets. Although reinforcement learning methods use proxy models for rapid reward evaluation, insufficient training data can cause proxy misspecification on out-of-distribution inputs. To address this, we propose a novel off-policy search, $\delta$-Conservative Search, that enhances robustness by restricting policy exploration to reliable regions. Starting from high-score offline sequences, we inject noise by randomly masking tokens with probability $\delta$, then denoise them using our policy. We further adapt $\delta$ based on proxy uncertainty on each data point, aligning the level of conservativeness with model confidence. Experimental results show that our conservative search consistently enhances the off-policy training, outperforming existing machine learning methods in discovering high-score sequences across diverse tasks, including DNA, RNA, protein, and peptide design.

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 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 https://github.com/umkiyoung/DiBO.

Wind farms generate electricity from wind, offering a sustainable and eco-friendly power source.In wind farms, determining the positions of wind turbines is crucial for high energy production due to complex wake interactions.However, optimizing wind farm layouts for given wind conditions remains challenging.While existing methods try to solve the problem by training a surrogate model and employing optimization algorithms based on the model, these methods require a large number of simulations to obtain highly productive layouts, which is time-consuming in large-scale tasks.Furthermore, they mostly yield less diverse layouts, making the deployment of such layouts into real-world scenarios difficult.To address these challenges, we introduce a novel conditional generative modeling approach to find wind farm layouts that maximize energy production.Our method consists of four stages.First, we collect datasets that consist of layouts and their corresponding annual energy production (AEP).Then, we train a diffusion model conditioned on AEP and wind scenarios using the collected dataset.Specifically, we use a Graph Neural Network as the backbone for the denoising network to ensure permutation invariance.Next, we sample promising layouts from the trained diffusion model by conditioning with a high AEP and given wind scenario.We also introduce a local search algorithm, which enables us to adjust layouts that violate design constraints.Finally, we evaluate the generated layouts and augment the dataset.We repeat these processes iteratively to further optimize the layouts.Throughout these processes, we effectively generate highly productive and diverse wind farm layouts in a sample-efficient manner.Experimental results demonstrate that our approach outperforms state-of-the-art methods in maximizing energy production across various scenarios.

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}.

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 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 https://github.com/dbsxodud-11/logit-gfn

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.

Offline Reinforcement Learning (Offline RL) presents challenges of learning effective decision-making policies from static datasets without any online interactions. Data augmentation techniques, such as noise injection and data synthesizing, aim to improve Q-function approximation by smoothing the learned state-action region. However, these methods often fall short of directly improving the quality of offline datasets, leading to suboptimal results. In response, we introduce GTA, Generative Trajectory Augmentation, a novel generative data augmentation approach designed to enrich offline data by augmenting trajectories to be both high-rewarding and dynamically plausible. GTA applies a diffusion model within the data augmentation framework. GTA partially noises original trajectories and then denoises them with classifier-free guidance via conditioning on amplified return value. Our results show that GTA, as a general data augmentation strategy, enhances the performance of widely used offline RL algorithms across various tasks with unique challenges. Furthermore, we conduct a quality analysis of data augmented by GTA and demonstrate that GTA improves the quality of the data. Our code is available at https://github.com/Jaewoopudding/GTA

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 \url{https://github.com/dbsxodud-11/GTG}.