Abstract:Protein language models (PLMs) have become widely adopted as general-purpose models, demonstrating strong performance in protein engineering and de novo design. Like large language models (LLMs), they are typically trained as deep transformers with next-token or masked-token prediction objectives on massive sequence corpora and are scaled by increasing model depth. Recent work on autoregressive LLMs has identified the Curse of Depth: later layers contribute little to the final output predictions. These findings naturally raise the question of whether a similar depth inefficiency also appears in PLMs, where many widely used models are not autoregressive, and some are multimodal, accepting both protein sequence and structure as input. In this work, we present a depth analysis of six popular PLMs across model families and scales, spanning three training objectives, namely autoregressive, masked, and diffusion, and quantify how layer contributions evolve with depth using a unified set of probing- and perturbation-based measurements. Across all models, we observe consistent depth-dependent patterns that extend prior findings on LLMs: later layers depend less on earlier computations and mainly refine the final output distribution, and these effects are increasingly pronounced in deeper models. Taken together, our results suggest that PLMs exhibit a form of depth inefficiency, motivating future work on more depth-efficient architectures and training methods.
Abstract:Compositional generalization, the ability to reason about novel combinations of familiar concepts, is fundamental to human cognition and a critical challenge for machine learning. Object-centric (OC) representations, which encode a scene as a set of objects, are often argued to support such generalization, but systematic evidence in visually rich settings is limited. We introduce a Visual Question Answering benchmark across three controlled visual worlds (CLEVRTex, Super-CLEVR, and MOVi-C) to measure how well vision encoders, with and without object-centric biases, generalize to unseen combinations of object properties. To ensure a fair and comprehensive comparison, we carefully account for training data diversity, sample size, representation size, downstream model capacity, and compute. We use DINOv2 and SigLIP2, two widely used vision encoders, as the foundation models and their OC counterparts. Our key findings reveal that (1) OC approaches are superior in harder compositional generalization settings; (2) original dense representations surpass OC only on easier settings and typically require substantially more downstream compute; and (3) OC models are more sample efficient, achieving stronger generalization with fewer images, whereas dense encoders catch up or surpass them only with sufficient data and diversity. Overall, object-centric representations offer stronger compositional generalization when any one of dataset size, training data diversity, or downstream compute is constrained.
Abstract:Multi-agent trajectory generation is a core problem for autonomous driving and intelligent transportation systems. However, efficiently modeling the dynamic interactions between numerous road users and infrastructures in complex scenes remains an open problem. Existing methods typically employ distance-based or fully connected dense graph structures to capture interaction information, which not only introduces a large number of redundant edges but also requires complex and heavily parameterized networks for encoding, thereby resulting in low training and inference efficiency, limiting scalability to large and complex traffic scenes. To overcome the limitations of existing methods, we propose SparScene, a sparse graph learning framework designed for efficient and scalable traffic scene representation. Instead of relying on distance thresholds, SparScene leverages the lane graph topology to construct structure-aware sparse connections between agents and lanes, enabling efficient yet informative scene graph representation. SparScene adopts a lightweight graph encoder that efficiently aggregates agent-map and agent-agent interactions, yielding compact scene representations with substantially improved efficiency and scalability. On the motion prediction benchmark of the Waymo Open Motion Dataset (WOMD), SparScene achieves competitive performance with remarkable efficiency. It generates trajectories for more than 200 agents in a scene within 5 ms and scales to more than 5,000 agents and 17,000 lanes with merely 54 ms of inference time with a GPU memory of 2.9 GB, highlighting its superior scalability for large-scale traffic scenes.




Abstract:The performance of machine learning (ML) models critically depends on the quality and representativeness of the training data. In applications with multiple heterogeneous data generating sources, standard ML methods often learn spurious correlations that perform well on average but degrade performance for atypical or underrepresented groups. Prior work addresses this issue by optimizing the worst-group performance. However, these approaches typically assume that the underlying data distributions for each group can be accurately estimated using the training data, a condition that is frequently violated in noisy, non-stationary, and evolving environments. In this work, we propose a novel framework that relies on Wasserstein-based distributionally robust optimization (DRO) to account for the distributional uncertainty within each group, while simultaneously preserving the objective of improving the worst-group performance. We develop a gradient descent-ascent algorithm to solve the proposed DRO problem and provide convergence results. Finally, we validate the effectiveness of our method on real-world data.




Abstract:We consider the problem of traffic density estimation with sparse measurements from stationary roadside sensors. Our approach uses Fourier neural operators to learn macroscopic traffic flow dynamics from high-fidelity microscopic-level simulations. During inference, the operator functions as an open-loop predictor of traffic evolution. To close the loop, we couple the open-loop operator with a correction operator that combines the predicted density with sparse measurements from the sensors. Simulations with the SUMO software indicate that, compared to open-loop observers, the proposed closed-loop observer exhibit classical closed-loop properties such as robustness to noise and ultimate boundedness of the error. This shows the advantages of combining learned physics with real-time corrections, and opens avenues for accurate, efficient, and interpretable data-driven observers.
Abstract:Recent works on the application of Physics-Informed Neural Networks to traffic density estimation have shown to be promising for future developments due to their robustness to model errors and noisy data. In this paper, we introduce a methodology for online approximation of the traffic density using measurements from probe vehicles in two settings: one using the Greenshield model and the other considering a high-fidelity traffic simulation. The proposed method continuously estimates the real-time traffic density in space and performs model identification with each new set of measurements. The density estimate is updated in almost real-time using gradient descent and adaptive weights. In the case of full model knowledge, the resulting algorithm has similar performance to the classical open-loop one. However, in the case of model mismatch, the iterative solution behaves as a closed-loop observer and outperforms the baseline method. Similarly, in the high-fidelity setting, the proposed algorithm correctly reproduces the traffic characteristics.
Abstract:This paper proposes a novel learning approach for designing Kazantzis-Kravaris/Luenberger (KKL) observers for autonomous nonlinear systems. The design of a KKL observer involves finding an injective map that transforms the system state into a higher-dimensional observer state, whose dynamics is linear and stable. The observer's state is then mapped back to the original system coordinates via the inverse map to obtain the state estimate. However, finding this transformation and its inverse is quite challenging. We propose to sequentially approximate these maps by neural networks that are trained using physics-informed learning. We generate synthetic data for training by numerically solving the system and observer dynamics. Theoretical guarantees for the robustness of state estimation against approximation error and system uncertainties are provided. Additionally, a systematic method for optimizing observer performance through parameter selection is presented. The effectiveness of the proposed approach is demonstrated through numerical simulations on benchmark examples and its application to sensor fault detection and isolation in a network of Kuramoto oscillators using learned KKL observers.




Abstract:We investigate the explainability of Reinforcement Learning (RL) policies from a temporal perspective, focusing on the sequence of future outcomes associated with individual actions. In RL, value functions compress information about rewards collected across multiple trajectories and over an infinite horizon, allowing a compact form of knowledge representation. However, this compression obscures the temporal details inherent in sequential decision-making, presenting a key challenge for interpretability. We present Temporal Policy Decomposition (TPD), a novel explainability approach that explains individual RL actions in terms of their Expected Future Outcome (EFO). These explanations decompose generalized value functions into a sequence of EFOs, one for each time step up to a prediction horizon of interest, revealing insights into when specific outcomes are expected to occur. We leverage fixed-horizon temporal difference learning to devise an off-policy method for learning EFOs for both optimal and suboptimal actions, enabling contrastive explanations consisting of EFOs for different state-action pairs. Our experiments demonstrate that TPD generates accurate explanations that (i) clarify the policy's future strategy and anticipated trajectory for a given action and (ii) improve understanding of the reward composition, facilitating fine-tuning of the reward function to align with human expectations.




Abstract:In real-world scenarios, the impacts of decisions may not manifest immediately. Taking these delays into account facilitates accurate assessment and management of risk in real-world environments, thereby ensuring the efficacy of strategies. In this paper, we investigate risk-averse learning using Conditional Value at Risk (CVaR) as risk measure, while incorporating delayed feedback with unknown but bounded delays. We develop two risk-averse learning algorithms that rely on one-point and two-point zeroth-order optimization approaches, respectively. The regret achieved by the algorithms is analyzed in terms of the cumulative delay and the number of total samplings. The results suggest that the two-point risk-averse learning achieves a smaller regret bound than the one-point algorithm. Furthermore, the one-point risk-averse learning algorithm attains sublinear regret under certain delay conditions, and the two-point risk-averse learning algorithm achieves sublinear regret with minimal restrictions on the delay. We provide numerical experiments on a dynamic pricing problem to demonstrate the performance of the proposed algorithms.


Abstract:This paper investigates the use of the cubic-regularized Newton method within a federated learning framework while addressing two major concerns that commonly arise in federated learning: privacy leakage and communication bottleneck. We introduce a federated learning algorithm called Differentially Private Federated Cubic Regularized Newton (DP-FCRN). By leveraging second-order techniques, our algorithm achieves lower iteration complexity compared to first-order methods. We also incorporate noise perturbation during local computations to ensure privacy. Furthermore, we employ sparsification in uplink transmission, which not only reduces the communication costs but also amplifies the privacy guarantee. Specifically, this approach reduces the necessary noise intensity without compromising privacy protection. We analyze the convergence properties of our algorithm and establish the privacy guarantee. Finally, we validate the effectiveness of the proposed algorithm through experiments on a benchmark dataset.