arXiv subjects

Lingkai Kong

Publications and source records attributed to Lingkai Kong.

At least 37 records · Page 2Linked to original sources

arXiv2025

Balancing Act: Prioritization Strategies for LLM-Designed Restless Bandit Rewards

LLMs are increasingly used to design reward functions based on human preferences in Reinforcement Learning (RL). We focus on LLM-designed rewards for Restless Multi-Armed Bandits, a framework for allocating limited resources among agents. In applications such as public health, this approach empowers grassroots health workers to tailor automated allocation decisions to community needs. In the presence of multiple agents, altering the reward function based on human preferences can impact subpopulations very differently, leading to complex tradeoffs and a multi-objective resource allocation problem. We are the first to present a principled method termed Social Choice Language Model for dealing with these tradeoffs for LLM-designed rewards for multiagent planners in general and restless bandits in particular. The novel part of our model is a transparent and configurable selection component, called an adjudicator, external to the LLM that controls complex tradeoffs via a user-selected social welfare function. Our experiments demonstrate that our model reliably selects more effective, aligned, and balanced reward functions compared to purely LLM-based approaches.

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arXiv2025

Diffusion Models as Constrained Samplers for Optimization with Unknown Constraints

Addressing real-world optimization problems becomes particularly challenging when analytic objective functions or constraints are unavailable. While numerous studies have addressed the issue of unknown objectives, limited research has focused on scenarios where feasibility constraints are not given explicitly. Overlooking these constraints can lead to spurious solutions that are unrealistic in practice. To deal with such unknown constraints, we propose to perform optimization within the data manifold using diffusion models. To constrain the optimization process to the data manifold, we reformulate the original optimization problem as a sampling problem from the product of the Boltzmann distribution defined by the objective function and the data distribution learned by the diffusion model. Depending on the differentiability of the objective function, we propose two different sampling methods. For differentiable objectives, we propose a two-stage framework that begins with a guided diffusion process for warm-up, followed by a Langevin dynamics stage for further correction. For non-differentiable objectives, we propose an iterative importance sampling strategy using the diffusion model as the proposal distribution. Comprehensive experiments on a synthetic dataset, six real-world black-box optimization datasets, and a multi-objective molecule optimization dataset show that our method achieves better or comparable performance with previous state-of-the-art baselines.

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arXiv2025

Robust Optimization with Diffusion Models for Green Security

In green security, defenders must forecast adversarial behavior, such as poaching, illegal logging, and illegal fishing, to plan effective patrols. These behavior are often highly uncertain and complex. Prior work has leveraged game theory to design robust patrol strategies to handle uncertainty, but existing adversarial behavior models primarily rely on Gaussian processes or linear models, which lack the expressiveness needed to capture intricate behavioral patterns. To address this limitation, we propose a conditional diffusion model for adversary behavior modeling, leveraging its strong distribution-fitting capabilities. To the best of our knowledge, this is the first application of diffusion models in the green security domain. Integrating diffusion models into game-theoretic optimization, however, presents new challenges, including a constrained mixed strategy space and the need to sample from an unnormalized distribution to estimate utilities. To tackle these challenges, we introduce a mixed strategy of mixed strategies and employ a twisted Sequential Monte Carlo (SMC) sampler for accurate sampling. Theoretically, our algorithm is guaranteed to converge to an epsilon equilibrium with high probability using a finite number of iterations and samples. Empirically, we evaluate our approach on both synthetic and real-world poaching datasets, demonstrating its effectiveness.

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arXiv2025

AlignFlow: Improving Flow-based Generative Models with Semi-Discrete Optimal Transport

Flow-based Generative Models (FGMs) effectively transform noise into complex data distributions. Incorporating Optimal Transport (OT) to couple noise and data during FGM training has been shown to improve the straightness of flow trajectories, enabling more effective inference. However, existing OT-based methods estimate the OT plan using (mini-)batches of sampled noise and data points, which limits their scalability to large and high-dimensional datasets in FGMs. This paper introduces AlignFlow, a novel approach that leverages Semi-Discrete Optimal Transport (SDOT) to enhance the training of FGMs by establishing an explicit, optimal alignment between noise distribution and data points with guaranteed convergence. SDOT computes a transport map by partitioning the noise space into Laguerre cells, each mapped to a corresponding data point. During FGM training, i.i.d. noise samples are paired with data points via the SDOT map. AlignFlow scales well to large datasets and model architectures with negligible computational overhead. Experimental results show that AlignFlow improves the performance of a wide range of state-of-the-art FGM algorithms and can be integrated as a plug-and-play component. Code is available at: https://github.com/konglk1203/AlignFlow.

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arXiv2025

Diffusion-DFL: Decision-focused Diffusion Models for Stochastic Optimization

Decision-focused learning (DFL) integrates predictive modeling and optimization by training predictors to optimize the downstream decision target rather than merely minimizing prediction error. To date, existing DFL methods typically rely on deterministic point predictions, which are often insufficient to capture the intrinsic stochasticity of real-world environments. To address this challenge, we propose the first diffusion-based DFL approach, which trains a diffusion model to represent the distribution of uncertain parameters and optimizes the decision by solving a stochastic optimization with samples drawn from the diffusion model. Our contributions are twofold. First, we formulate diffusion DFL using the reparameterization trick, enabling end-to-end training through diffusion. While effective, it is memory and compute-intensive due to the need to differentiate through the diffusion sampling process. Second, we propose a lightweight score function estimator that uses only several forward diffusion passes and avoids backpropagation through the sampling. This follows from our results that backpropagating through stochastic optimization can be approximated by a weighted score function formulation. We empirically show that our diffusion DFL approach consistently outperforms strong baselines in decision quality. The source code for all experiments is available at the project repository: https://github.com/GT-KOALA/Diffusion_DFL.

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arXiv2025

Generative AI Against Poaching: Latent Composite Flow Matching for Wildlife Conservation

Poaching poses significant threats to wildlife and biodiversity. A valuable step in reducing poaching is to forecast poacher behavior, which can inform patrol planning and other conservation interventions. Existing poaching prediction methods based on linear models or decision trees lack the expressivity to capture complex, nonlinear spatiotemporal patterns. Recent advances in generative modeling, particularly flow matching, offer a more flexible alternative. However, training such models on real-world poaching data faces two central obstacles: imperfect detection of poaching events and limited data. To address imperfect detection, we integrate flow matching with an occupancy-based detection model and train the flow in latent space to infer the underlying occupancy state. To mitigate data scarcity, we adopt a composite flow initialized from a linear-model prediction rather than random noise which is the standard in diffusion models, injecting prior knowledge and improving generalization. Evaluations on datasets from two national parks in Uganda show consistent gains in predictive accuracy.

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arXiv2025

Intern-S1: A Scientific Multimodal Foundation Model

In recent years, a plethora of open-source foundation models have emerged, achieving remarkable progress in some widely attended fields, with performance being quite close to that of closed-source models. However, in high-value but more challenging scientific professional fields, either the fields still rely on expert models, or the progress of general foundation models lags significantly compared to those in popular areas, far from sufficient for transforming scientific research and leaving substantial gap between open-source models and closed-source models in these scientific domains. To mitigate this gap and explore a step further toward Artificial General Intelligence (AGI), we introduce Intern-S1, a specialized generalist equipped with general understanding and reasoning capabilities with expertise to analyze multiple science modal data. Intern-S1 is a multimodal Mixture-of-Experts (MoE) model with 28 billion activated parameters and 241 billion total parameters, continually pre-trained on 5T tokens, including over 2.5T tokens from scientific domains. In the post-training stage, Intern-S1 undergoes offline and then online reinforcement learning (RL) in InternBootCamp, where we propose Mixture-of-Rewards (MoR) to synergize the RL training on more than 1000 tasks simultaneously. Through integrated innovations in algorithms, data, and training systems, Intern-S1 achieved top-tier performance in online RL training. On comprehensive evaluation benchmarks, Intern-S1 demonstrates competitive performance on general reasoning tasks among open-source models and significantly outperforms open-source models in scientific domains, surpassing closed-source state-of-the-art models in professional tasks, such as molecular synthesis planning, reaction condition prediction, predicting thermodynamic stabilities for crystals. Our models are available at https://huggingface.co/internlm/Intern-S1.

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arXiv2025

Two Birds with One Stone: Enhancing Uncertainty Quantification and Interpretability with Graph Functional Neural Process

Graph neural networks (GNNs) are powerful tools on graph data. However, their predictions are mis-calibrated and lack interpretability, limiting their adoption in critical applications. To address this issue, we propose a new uncertainty-aware and interpretable graph classification model that combines graph functional neural process and graph generative model. The core of our method is to assume a set of latent rationales which can be mapped to a probabilistic embedding space; the predictive distribution of the classifier is conditioned on such rationale embeddings by learning a stochastic correlation matrix. The graph generator serves to decode the graph structure of the rationales from the embedding space for model interpretability. For efficient model training, we adopt an alternating optimization procedure which mimics the well known Expectation-Maximization (EM) algorithm. The proposed method is general and can be applied to any existing GNN architecture. Extensive experiments on five graph classification datasets demonstrate that our framework outperforms state-of-the-art methods in both uncertainty quantification and GNN interpretability. We also conduct case studies to show that the decoded rationale structure can provide meaningful explanations.

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arXiv2025

Navigating the Social Welfare Frontier: Portfolios for Multi-objective Reinforcement Learning

In many real-world applications of reinforcement learning (RL), deployed policies have varied impacts on different stakeholders, creating challenges in reaching consensus on how to effectively aggregate their preferences. Generalized $p$-means form a widely used class of social welfare functions for this purpose, with broad applications in fair resource allocation, AI alignment, and decision-making. This class includes well-known welfare functions such as Egalitarian, Nash, and Utilitarian welfare. However, selecting the appropriate social welfare function is challenging for decision-makers, as the structure and outcomes of optimal policies can be highly sensitive to the choice of $p$. To address this challenge, we study the concept of an $α$-approximate portfolio in RL, a set of policies that are approximately optimal across the family of generalized $p$-means for all $p \in [-\infty, 1]$. We propose algorithms to compute such portfolios and provide theoretical guarantees on the trade-offs among approximation factor, portfolio size, and computational efficiency. Experimental results on synthetic and real-world datasets demonstrate the effectiveness of our approach in summarizing the policy space induced by varying $p$ values, empowering decision-makers to navigate this landscape more effectively.

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arXiv2025

DF2: Distribution-Free Decision-Focused Learning

Decision-focused learning (DFL), which differentiates through the KKT conditions, has recently emerged as a powerful approach for predict-then-optimize problems. However, under probabilistic settings, DFL faces three major bottlenecks: model mismatch error, sample average approximation error, and gradient approximation error. Model mismatch error stems from the misalignment between the model's parameterized predictive distribution and the true probability distribution. Sample average approximation error arises when using finite samples to approximate the expected optimization objective. Gradient approximation error occurs when the objectives are non-convex and KKT conditions cannot be directly applied. In this paper, we present DF2, the first distribution-free decision-focused learning method designed to mitigate these three bottlenecks. Rather than depending on a task-specific forecaster that requires precise model assumptions, our method directly learns the expected optimization function during training. To efficiently learn this function in a data-driven manner, we devise an attention-based model architecture inspired by the distribution-based parameterization of the expected objective. We evaluate DF2 on two synthetic problems and three real-world problems, demonstrating the effectiveness of DF2. Our code is available at: https://github.com/Lingkai-Kong/DF2.

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arXiv2025

What is the Right Notion of Distance between Predict-then-Optimize Tasks?

Comparing datasets is a fundamental task in machine learning, essential for various learning paradigms-from evaluating train and test datasets for model generalization to using dataset similarity for detecting data drift. While traditional notions of dataset distances offer principled measures of similarity, their utility has largely been assessed through prediction error minimization. However, in Predict-then-Optimize (PtO) frameworks, where predictions serve as inputs for downstream optimization tasks, model performance is measured through decision regret rather than prediction error. In this work, we propose OTD$^3$ (Optimal Transport Decision-aware Dataset Distance), a novel dataset distance that incorporates downstream decisions in addition to features and labels. We show that traditional feature-label distances lack informativeness in PtO settings, while OTD$^3$ more effectively captures adaptation success. We also derive a PtO-specific adaptation bound based on this distance. Empirically, we show that our proposed distance accurately predicts model transferability across three different PtO tasks from the literature. The code is available at https://github.com/paularodr/OTD3.

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arXiv2025

LLM-based Agent Simulation for Maternal Health Interventions: Uncertainty Estimation and Decision-focused Evaluation

Agent-based simulation is crucial for modeling complex human behavior, yet traditional approaches require extensive domain knowledge and large datasets. In data-scarce healthcare settings where historic and counterfactual data are limited, large language models (LLMs) offer a promising alternative by leveraging broad world knowledge. This study examines an LLM-driven simulation of a maternal mobile health program, predicting beneficiaries' listening behavior when they receive health information via automated messages (control) or live representatives (intervention). Since uncertainty quantification is critical for decision-making in health interventions, we propose an LLM epistemic uncertainty estimation method based on binary entropy across multiple samples. We enhance model robustness through ensemble approaches, improving F1 score and model calibration compared to individual models. Beyond direct evaluation, we take a decision-focused approach, demonstrating how LLM predictions inform intervention feasibility and trial implementation in data-limited settings. The proposed method extends to public health, disaster response, and other domains requiring rapid intervention assessment under severe data constraints. All code and prompts used for this work can be found at https://github.com/sarahmart/LLM-ABS-ARMMAN-prediction.

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arXiv2025

Efficient Evolutionary Search Over Chemical Space with Large Language Models

Molecular discovery, when formulated as an optimization problem, presents significant computational challenges because optimization objectives can be non-differentiable. Evolutionary Algorithms (EAs), often used to optimize black-box objectives in molecular discovery, traverse chemical space by performing random mutations and crossovers, leading to a large number of expensive objective evaluations. In this work, we ameliorate this shortcoming by incorporating chemistry-aware Large Language Models (LLMs) into EAs. Namely, we redesign crossover and mutation operations in EAs using LLMs trained on large corpora of chemical information. We perform extensive empirical studies on both commercial and open-source models on multiple tasks involving property optimization, molecular rediscovery, and structure-based drug design, demonstrating that the joint usage of LLMs with EAs yields superior performance over all baseline models across single- and multi-objective settings. We demonstrate that our algorithm improves both the quality of the final solution and convergence speed, thereby reducing the number of required objective evaluations. Our code is available at http://github.com/zoom-wang112358/MOLLEO

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arXiv2025

Trivialized Momentum Facilitates Diffusion Generative Modeling on Lie Groups

The generative modeling of data on manifolds is an important task, for which diffusion models in flat spaces typically need nontrivial adaptations. This article demonstrates how a technique called `trivialization' can transfer the effectiveness of diffusion models in Euclidean spaces to Lie groups. In particular, an auxiliary momentum variable was algorithmically introduced to help transport the position variable between data distribution and a fixed, easy-to-sample distribution. Normally, this would incur further difficulty for manifold data because momentum lives in a space that changes with the position. However, our trivialization technique creates a new momentum variable that stays in a simple fixed vector space. This design, together with a manifold preserving integrator, simplifies implementation and avoids inaccuracies created by approximations such as projections to tangent space and manifold, which were typically used in prior work, hence facilitating generation with high-fidelity and efficiency. The resulting method achieves state-of-the-art performance on protein and RNA torsion angle generation and sophisticated torus datasets. We also, arguably for the first time, tackle the generation of data on high-dimensional Special Orthogonal and Unitary groups, the latter essential for quantum problems. Code is available at https://github.com/yuchen-zhu-zyc/TDM.

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arXiv2025

Time-MMD: Multi-Domain Multimodal Dataset for Time Series Analysis

Time series data are ubiquitous across a wide range of real-world domains. While real-world time series analysis (TSA) requires human experts to integrate numerical series data with multimodal domain-specific knowledge, most existing TSA models rely solely on numerical data, overlooking the significance of information beyond numerical series. This oversight is due to the untapped potential of textual series data and the absence of a comprehensive, high-quality multimodal dataset. To overcome this obstacle, we introduce Time-MMD, the first multi-domain, multimodal time series dataset covering 9 primary data domains. Time-MMD ensures fine-grained modality alignment, eliminates data contamination, and provides high usability. Additionally, we develop MM-TSFlib, the first-cut multimodal time-series forecasting (TSF) library, seamlessly pipelining multimodal TSF evaluations based on Time-MMD for in-depth analyses. Extensive experiments conducted on Time-MMD through MM-TSFlib demonstrate significant performance enhancements by extending unimodal TSF to multimodality, evidenced by over 15% mean squared error reduction in general, and up to 40% in domains with rich textual data. More importantly, our datasets and library revolutionize broader applications, impacts, research topics to advance TSA. The dataset is available at https://github.com/AdityaLab/Time-MMD.

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arXiv2024

Aligning Large Language Models with Representation Editing: A Control Perspective

Aligning large language models (LLMs) with human objectives is crucial for real-world applications. However, fine-tuning LLMs for alignment often suffers from unstable training and requires substantial computing resources. Test-time alignment techniques, such as prompting and guided decoding, do not modify the underlying model, and their performance remains dependent on the original model's capabilities. To address these challenges, we propose aligning LLMs through representation editing. The core of our method is to view a pre-trained autoregressive LLM as a discrete-time stochastic dynamical system. To achieve alignment for specific objectives, we introduce external control signals into the state space of this language dynamical system. We train a value function directly on the hidden states according to the Bellman equation, enabling gradient-based optimization to obtain the optimal control signals at test time. Our experiments demonstrate that our method outperforms existing test-time alignment techniques while requiring significantly fewer resources compared to fine-tuning methods. Our code is available at https://github.com/Lingkai-Kong/RE-Control.

cs.AI↗

arXiv2024

DeepTTV: Deep Learning Prediction of Hidden Exoplanet From Transit Timing Variations

Transit timing variation (TTV) provides rich information about the mass and orbital properties of exoplanets, which are often obtained by solving an inverse problem via Markov Chain Monte Carlo (MCMC). In this paper, we design a new data-driven approach, which potentially can be applied to problems that are hard to traditional MCMC methods, such as the case with only one planet transiting. Specifically, we use a deep learning approach to predict the parameters of non-transit companion for the single transit system with transit information (i.e., TTV, and Transit Duration Variation (TDV)) as input. Thanks to a newly constructed \textit{Transformer}-based architecture that can extract long-range interactions from TTV sequential data, this previously difficult task can now be accomplished with high accuracy, with an overall fractional error of $\sim$2\% on mass and eccentricity.

astro-ph.EP↗

arXiv2024

Learning Graph Structures and Uncertainty for Accurate and Calibrated Time-series Forecasting

Multi-variate time series forecasting is an important problem with a wide range of applications. Recent works model the relations between time-series as graphs and have shown that propagating information over the relation graph can improve time series forecasting. However, in many cases, relational information is not available or is noisy and reliable. Moreover, most works ignore the underlying uncertainty of time-series both for structure learning and deriving the forecasts resulting in the structure not capturing the uncertainty resulting in forecast distributions with poor uncertainty estimates. We tackle this challenge and introduce STOIC, that leverages stochastic correlations between time-series to learn underlying structure between time-series and to provide well-calibrated and accurate forecasts. Over a wide-range of benchmark datasets STOIC provides around 16% more accurate and 14% better-calibrated forecasts. STOIC also shows better adaptation to noise in data during inference and captures important and useful relational information in various benchmarks.

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