USPR: Learning a Unified Solver for Profiled Routing

The Profiled Vehicle Routing Problem (PVRP) extends the classical VRP by incorporating vehicle-client-specific preferences and constraints, reflecting real-world requirements such as zone restrictions and service-level preferences. While recent reinforcement learning (RL) solvers have shown promise, they require retraining for each new profile distribution, suffer from poor representation ability, and struggle to generalize to out-of-distribution instances. In this paper, we address these limitations by introducing USPR (Unified Solver for Profiled Routing), a novel framework that natively handles arbitrary profile types. USPR introduces three key innovations: (i) Profile Embeddings (PE) to encode any combination of profile types; (ii) Multi-Head Profiled Attention (MHPA), an attention mechanism that models rich interactions between vehicles and clients; (iii) Profile-aware Score Reshaping (PSR), which dynamically adjusts decoder logits using profile scores to improve generalization. Empirical results on diverse PVRP benchmarks demonstrate that USPR achieves state-of-the-art results among learning-based methods while offering significant gains in flexibility and computational efficiency. We make our source code publicly available to foster future research at https://github.com/ai4co/uspr.

TrajEvo: Designing Trajectory Prediction Heuristics via LLM-driven Evolution

Trajectory prediction is a crucial task in modeling human behavior, especially in fields as social robotics and autonomous vehicle navigation. Traditional heuristics based on handcrafted rules often lack accuracy, while recently proposed deep learning approaches suffer from computational cost, lack of explainability, and generalization issues that limit their practical adoption. In this paper, we introduce TrajEvo, a framework that leverages Large Language Models (LLMs) to automatically design trajectory prediction heuristics. TrajEvo employs an evolutionary algorithm to generate and refine prediction heuristics from past trajectory data. We introduce a Cross-Generation Elite Sampling to promote population diversity and a Statistics Feedback Loop allowing the LLM to analyze alternative predictions. Our evaluations show TrajEvo outperforms previous heuristic methods on the ETH-UCY datasets, and remarkably outperforms both heuristics and deep learning methods when generalizing to the unseen SDD dataset. TrajEvo represents a first step toward automated design of fast, explainable, and generalizable trajectory prediction heuristics. We make our source code publicly available to foster future research at https://github.com/ai4co/trajevo.

The Iterative Chainlet Partitioning Algorithm for the Traveling Salesman Problem with Drone and Neural Acceleration

This study introduces the Iterative Chainlet Partitioning (ICP) algorithm and its neural acceleration for solving the Traveling Salesman Problem with Drone (TSP-D). The proposed ICP algorithm decomposes a TSP-D solution into smaller segments called chainlets, each optimized individually by a dynamic programming subroutine. The chainlet with the highest improvement is updated and the procedure is repeated until no further improvement is possible. The number of subroutine calls is bounded linearly in problem size for the first iteration and remains constant in subsequent iterations, ensuring algorithmic scalability. Empirical results show that ICP outperforms existing algorithms in both solution quality and computational time. Tested over 1,059 benchmark instances, ICP yields an average improvement of 2.75% in solution quality over the previous state-of-the-art algorithm while reducing computational time by 79.8%. The procedure is deterministic, ensuring reliability without requiring multiple runs. The subroutine is the computational bottleneck in the already efficient ICP algorithm. To reduce the necessity of subroutine calls, we integrate a graph neural network (GNN) to predict incremental improvements. We demonstrate that the resulting Neuro ICP (NICP) achieves substantial acceleration while maintaining solution quality. Compared to ICP, NICP reduces the total computational time by 49.7%, while the objective function value increase is limited to 0.12%. The framework's adaptability to various operational constraints makes it a valuable foundation for developing efficient algorithms for truck-drone synchronized routing problems.

Neural Combinatorial Optimization for Real-World Routing

Vehicle Routing Problems (VRPs) are a class of NP-hard problems ubiquitous in several real-world logistics scenarios that pose significant challenges for optimization. Neural Combinatorial Optimization (NCO) has emerged as a promising alternative to classical approaches, as it can learn fast heuristics to solve VRPs. However, most research works in NCO for VRPs focus on simplified settings, which do not account for asymmetric distances and travel durations that cannot be derived by simple Euclidean distances and unrealistic data distributions, hindering real-world deployment. This work introduces RRNCO (Real Routing NCO) to bridge the gap of NCO between synthetic and real-world VRPs in the critical aspects of both data and modeling. First, we introduce a new, openly available dataset with real-world data containing a diverse dataset of locations, distances, and duration matrices from 100 cities, considering realistic settings with actual routing distances and durations obtained from Open Source Routing Machine (OSRM). Second, we propose a novel approach that efficiently processes both node and edge features through contextual gating, enabling the construction of more informed node embedding, and we finally incorporate an Adaptation Attention Free Module (AAFM) with neural adaptive bias mechanisms that effectively integrates not only distance matrices but also angular relationships between nodes, allowing our model to capture rich structural information. RRNCO achieves state-of-the-art results in real-world VRPs among NCO methods. We make our dataset and code publicly available at https://github.com/ai4co/real-routing-nco.

Human Implicit Preference-Based Policy Fine-tuning for Multi-Agent Reinforcement Learning in USV Swarm

Multi-Agent Reinforcement Learning (MARL) has shown promise in solving complex problems involving cooperation and competition among agents, such as an Unmanned Surface Vehicle (USV) swarm used in search and rescue, surveillance, and vessel protection. However, aligning system behavior with user preferences is challenging due to the difficulty of encoding expert intuition into reward functions. To address the issue, we propose a Reinforcement Learning with Human Feedback (RLHF) approach for MARL that resolves credit-assignment challenges through an Agent-Level Feedback system categorizing feedback into intra-agent, inter-agent, and intra-team types. To overcome the challenges of direct human feedback, we employ a Large Language Model (LLM) evaluator to validate our approach using feedback scenarios such as region constraints, collision avoidance, and task allocation. Our method effectively refines USV swarm policies, addressing key challenges in multi-agent systems while maintaining fairness and performance consistency.

Posterior Inference with Diffusion Models for High-dimensional Black-box Optimization

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 an ensemble of proxies 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 various synthetic and real-world black-box optimization tasks. Our code is publicly available \href{https://github.com/umkiyoung/DiBO}{here}

Learning to Sample Effective and Diverse Prompts for Text-to-Image Generation

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.

CAMP: Collaborative Attention Model with Profiles for Vehicle Routing Problems

The profiled vehicle routing problem (PVRP) is a generalization of the heterogeneous capacitated vehicle routing problem (HCVRP) in which the objective is to optimize the routes of vehicles to serve client demands subject to different vehicle profiles, with each having a preference or constraint on a per-client basis. While existing learning methods have shown promise for solving the HCVRP in real-time, no learning method exists to solve the more practical and challenging PVRP. In this paper, we propose a Collaborative Attention Model with Profiles (CAMP), a novel approach that learns efficient solvers for PVRP using multi-agent reinforcement learning. CAMP employs a specialized attention-based encoder architecture to embed profiled client embeddings in parallel for each vehicle profile. We design a communication layer between agents for collaborative decision-making across profiled embeddings at each decoding step and a batched pointer mechanism to attend to the profiled embeddings to evaluate the likelihood of the next actions. We evaluate CAMP on two variants of PVRPs: PVRP with preferences, which explicitly influence the reward function, and PVRP with zone constraints with different numbers of agents and clients, demonstrating that our learned solvers achieve competitive results compared to both classical state-of-the-art neural multi-agent models in terms of solution quality and computational efficiency. We make our code openly available at https://github.com/ai4co/camp.

Improved Off-policy Reinforcement Learning in Biological Sequence Design

Designing biological sequences with desired properties is a significant challenge due to the combinatorially vast search space and the high cost of evaluating each candidate sequence. To address these challenges, reinforcement learning (RL) methods, such as GFlowNets, utilize proxy models for rapid reward evaluation and annotated data for policy training. Although these approaches have shown promise in generating diverse and novel sequences, the limited training data relative to the vast search space often leads to the misspecification of proxy for out-of-distribution inputs. We introduce $\delta$-Conservative Search, a novel off-policy search method for training GFlowNets designed to improve robustness against proxy misspecification. The key idea is to incorporate conservativeness, controlled by parameter $\delta$, to constrain the search to reliable regions. Specifically, we inject noise into high-score offline sequences by randomly masking tokens with a Bernoulli distribution of parameter $\delta$ and then denoise masked tokens using the GFlowNet policy. Additionally, $\delta$ is adaptively adjusted based on the uncertainty of the proxy model for each data point. This enables the reflection of proxy uncertainty to determine the level of conservativeness. Experimental results demonstrate that our method consistently outperforms existing machine learning methods in discovering high-score sequences across diverse tasks-including DNA, RNA, protein, and peptide design-especially in large-scale scenarios.

Generative Flows on Synthetic Pathway for Drug Design

Generative models in drug discovery have recently gained attention as efficient alternatives to brute-force virtual screening. However, most existing models do not account for synthesizability, limiting their practical use in real-world scenarios. In this paper, we propose RxnFlow, which sequentially assembles molecules using predefined molecular building blocks and chemical reaction templates to constrain the synthetic chemical pathway. We then train on this sequential generating process with the objective of generative flow networks (GFlowNets) to generate both highly rewarded and diverse molecules. To mitigate the large action space of synthetic pathways in GFlowNets, we implement a novel action space subsampling method. This enables RxnFlow to learn generative flows over extensive action spaces comprising combinations of 1.2 million building blocks and 71 reaction templates without significant computational overhead. Additionally, RxnFlow can employ modified or expanded action spaces for generation without retraining, allowing for the introduction of additional objectives or the incorporation of newly discovered building blocks. We experimentally demonstrate that RxnFlow outperforms existing reaction-based and fragment-based models in pocket-specific optimization across various target pockets. Furthermore, RxnFlow achieves state-of-the-art performance on CrossDocked2020 for pocket-conditional generation, with an average Vina score of -8.85kcal/mol and 34.8% synthesizability.