ICML 2025 Papers

While black-box approaches are commonly used for data-driven modeling of dynamical systems, they often obscure a system's underlying behavior and properties, limiting adoption in areas such as medicine and pharmacology. A two-step process of discovering ordinary differential equations (ODEs) and their subsequent mathematical analysis can yield insights into the system's dynamics. However, this analysis may be infeasible for complex equations, and refining the ODE to meet certain behavioral requirements can be challenging. Direct semantic modeling has recently been proposed to address these issues by predicting the system's behavior, such as the trajectory's shape, directly from data, bypassing post-hoc mathematical analysis. In this work, we extend the original instantiation, limited to one-dimensional trajectories and inputs, to accommodate multi-dimensional trajectories with additional personalization, allowing evolution to depend on auxiliary static features (e.g., patient covariates). In a series of experiments, we show how our approach enables practitioners to integrate prior knowledge, understand the dynamics, ensure desired behaviors, and revise the model when necessary.

Protein's backbone flexibility is a crucial property that heavily influences its functionality. Recent work in the field of protein diffusion probabilistic modelling has leveraged Normal Mode Analysis (NMA) and, for the first time, introduced information about large scale protein motion into the generative process. However, obtaining molecules with both the desired dynamics and designable quality has proven challenging. In this work, we present NMA-tune, a new method that introduces the dynamics information to the protein design stage. NMA-tune uses a trainable component to condition the backbone generation on the lowest normal mode of oscillation. We implement NMA-tune as a plug-and-play extension to RFdiffusion, show that the proportion of samples with high quality structure and the desired dynamics is improved as compared to other methods without the trainable component, and we show the presence of the targeted modes in the Molecular Dynamics simulations.

Solving time-dependent parametric partial differential equations (PDEs) is challenging for data-driven methods, as these models must adapt to variations in parameters such as coefficients, forcing terms, and initial conditions. State-of-the-art neural surrogates perform adaptation through gradient-based optimization and meta-learning to implicitly encode the variety of dynamics from observations. This often comes with increased inference complexity. Inspired by the in-context learning capabilities of large language models (LLMs), we introduce Zebra, a novel generative auto-regressive transformer designed to solve parametric PDEs without requiring gradient adaptation at inference. By leveraging in-context information during both pre-training and inference, Zebra dynamically adapts to new tasks by conditioning on input sequences that incorporate context example trajectories. As a generative model, Zebra can be used to generate new trajectories and allows quantifying the uncertainty of the predictions. We evaluate Zebra across a variety of challenging PDE scenarios, demonstrating its adaptability, robustness, and superior performance compared to existing approaches.

Standard reinforcement learning (RL) assumes that an agent can observe a reward for each state-action pair. However, in practical applications, it is often difficult and costly to collect a reward for each state-action pair. While there have been several works considering RL with trajectory feedback, it is unclear if trajectory feedback is inefficient for learning when trajectories are long. In this work, we consider a model named RL with segment feedback, which offers a general paradigm filling the gap between per-state-action feedback and trajectory feedback. In this model, we consider an episodic Markov decision process (MDP), where each episode is divided into $m$ segments, and the agent observes reward feedback only at the end of each segment. Under this model, we study two popular feedback settings: binary feedback and sum feedback, where the agent observes a binary outcome and a reward sum according to the underlying reward function, respectively. To investigate the impact of the number of segments $m$ on learning performance, we design efficient algorithms and establish regret upper and lower bounds for both feedback settings. Our theoretical and experimental results show that: under binary feedback, increasing the number of segments $m$ decreases the regret at an exponential rate; in contrast, surprisingly, under sum feedback, increasing $m$ does not reduce the regret significantly.

Online advertising is a vital revenue source for major internet platforms. Recently, joint advertising, which assigns a bundle of two advertisers in an ad slot instead of allocating a single advertiser, has emerged as an effective method for enhancing allocation efficiency and revenue. However, existing mechanisms for joint advertising fail to realize the optimality, as they tend to focus on individual advertisers and overlook bundle structures. This paper identifies an optimal mechanism for joint advertising in a single-slot setting. For multi-slot joint advertising, we propose **BundleNet**, a novel bundle-based neural network approach specifically designed for joint advertising. Our extensive experiments demonstrate that the mechanisms generated by **BundleNet** approximate the theoretical analysis results in the single-slot setting and achieve state-of-the-art performance in the multi-slot setting. This significantly increases platform revenue while ensuring approximate dominant strategy incentive compatibility and individual rationality.

Implicit neural representation (INR) has now been thrust into the limelight with its flexibility in high-fidelity flow field reconstruction tasks. However, the lack of standard benchmarking datasets and the grid independence assumption for INR-based methods hinder progress and adoption in real-world simulation scenarios. Moreover, naive adoptions of existing INR frameworks suffer from limited accuracy in capturing fine-scale structures and spatiotemporal dynamics. Tacking these issues, we first introduce HFR-Beach, a 5.4 TB public large-scale CFD dataset with 33,600 unsteady 2D and 3D vector fields for reconstructing high-fidelity flow fields. We further present PEINR, a physics-enhanced INR framework, to enrich the flow fields by concurrently enhancing numerical-precision and grid-resolution. Specifically, PEINR is mainly composed of physical encoding and transformer-based spatiotemporal fuser (TransSTF). Physical encoding decouples temporal and spatial components, employing Gaussian coordinate encoding and localized encoding techniques to capture the nonlinear characteristics of spatiotemporal dynamics and the stencil discretization of spatial dimensions, respectively. TransSTF fuses both spatial and temporal information via transformer for capturing long-range temporal dependencies. Qualitative and quantitative experiments and demonstrate that PEINR outperforms state-of-the-art INR-based methods in reconstruction quality.