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arXiv:2504.11249v3 Announce Type: replace-cross Abstract: Simulation-based inference provides a powerful framework for cryo-electron microscopy, employing neural networks in methods like CryoSBI to infer biomolecular conformations via learned latent representations. This latent space represents a rich opportunity, encoding valuable information about the physical system and the inference process. Harnessing this potential hinges on understanding the underlying geometric structure of these representations. We investigate this structure by applying manifold learning techniques to CryoSBI representations of hemagglutinin (simulated and experimental). We reveal that these high-dimensional data inherently populate low-dimensional, smooth manifolds, with simulated data effectively covering the experimental counterpart. By characterizing the manifold's geometry using Diffusion Maps and identifying its principal axes of variation via coordinate interpretation methods, we establish a direct link between the latent structure and key physical parameters. Discovering this intrinsic low-dimensionality and interpretable geometric organization not only validates the CryoSBI approach but enables us to learn more from the data structure and provides opportunities for improving future inference strategies by exploiting this revealed manifold geometry.

arXiv:2509.04362v1 Announce Type: cross Abstract: The rapid growth of private car ownership has worsened the urban parking predicament, underscoring the need for accurate and effective parking availability prediction to support urban planning and management. To address key limitations in modeling spatio-temporal dependencies and exploiting multi-source data for parking availability prediction, this study proposes a novel approach with SST-iTransformer. The methodology leverages K-means clustering to establish parking cluster zones (PCZs), extracting and integrating traffic demand characteristics from various transportation modes (i.e., metro, bus, online ride-hailing, and taxi) associated with the targeted parking lots. Upgraded on vanilla iTransformer, SST-iTransformer integrates masking-reconstruction-based pretext tasks for self-supervised spatio-temporal representation learning, and features an innovative dual-branch attention mechanism: Series Attention captures long-term temporal dependencies via patching operations, while Channel Attention models cross-variate interactions through inverted dimensions. Extensive experiments using real-world data from Chengdu, China, demonstrate that SST-iTransformer outperforms baseline deep learning models (including Informer, Autoformer, Crossformer, and iTransformer), achieving state-of-the-art performance with the lowest mean squared error (MSE) and competitive mean absolute error (MAE). Comprehensive ablation studies quantitatively reveal the relative importance of different data sources: incorporating ride-hailing data provides the largest performance gains, followed by taxi, whereas fixed-route transit features (bus/metro) contribute marginally. Spatial correlation analysis further confirms that excluding historical data from correlated parking lots within PCZs leads to substantial performance degradation, underscoring the importance of modeling spatial dependencies.

arXiv:2507.11236v2 Announce Type: replace-cross Abstract: We study the problem of sampling from a distribution $mu$ with density $propto e^{-V}$ for some potential function $V:mathbb R^dto mathbb R$ with query access to $V$ and $nabla V$. We start with the following standard assumptions: (1) The potential function $V$ is $L$-smooth. (2) The second moment $mathbf{E}_{Xsim mu}[|X|^2]leq M$. Recently, He and Zhang (COLT'25) showed that the query complexity of sampling from such distributions is at least $left(frac{LM}{depsilon}right)^{Omega(d)}$ where $epsilon$ is the desired accuracy in total variation distance, and the Poincar'e constant can be arbitrarily large. Meanwhile, another common assumption in the study of diffusion based samplers (see e.g., the work of Chen, Chewi, Li, Li, Salim and Zhang (ICLR'23)) strengthens the smoothness condition (1) to the following: (1*) The potential function of *every* distribution along the Ornstein-Uhlenbeck process starting from $mu$ is $L$-smooth. We show that under the assumptions (1*) and (2), the query complexity of sampling from $mu$ can be $mathrm{poly}(L,d)cdot left(frac{Ld+M}{epsilon^2}right)^{mathcal{O}(L+1)}$, which is polynomial in $d$ and $frac{1}{epsilon}$ when $L=mathcal{O}(1)$ and $M=mathrm{poly}(d)$. This improves the algorithm with quasi-polynomial query complexity developed by Huang et al. (COLT'24). Our results imply that the seemly moderate strengthening of the smoothness condition (1) to (1*) can lead to an exponential gap in the query complexity of sampling algorithms. Moreover, we show that together with the assumption (1*) and the stronger moment assumption that $|X|$ is $lambda$-sub-Gaussian for $Xsimmu$, the Poincar'e constant of $mu$ is at most $mathcal{O}(lambda)^{2(L+1)}$. As an application of our technique, we obtain improved estimate of the Poincar'e constant for mixture of Gaussians with the same covariance.

arXiv:2509.03726v1 Announce Type: new Abstract: Sampling from unnormalized target distributions, e.g. Boltzmann distributions $mu_{text{target}}(x) propto exp(-E(x)/T)$, is fundamental to many scientific applications yet computationally challenging due to complex, high-dimensional energy landscapes. Existing approaches applying modern generative models to Boltzmann distributions either require large datasets of samples drawn from the target distribution or, when using only energy evaluations for training, cannot efficiently leverage the expressivity of advanced architectures like continuous normalizing flows that have shown promise for molecular sampling. To address these shortcomings, we introduce Energy-Weighted Flow Matching (EWFM), a novel training objective enabling continuous normalizing flows to model Boltzmann distributions using only energy function evaluations. Our objective reformulates conditional flow matching via importance sampling, allowing training with samples from arbitrary proposal distributions. Based on this objective, we develop two algorithms: iterative EWFM (iEWFM), which progressively refines proposals through iterative training, and annealed EWFM (aEWFM), which additionally incorporates temperature annealing for challenging energy landscapes. On benchmark systems, including challenging 55-particle Lennard-Jones clusters, our algorithms demonstrate sample quality competitive with state-of-the-art energy-only methods while requiring up to three orders of magnitude fewer energy evaluations.

arXiv:2405.17527v5 Announce Type: replace-cross Abstract: Deep models have recently emerged as promising tools to solve partial differential equations (PDEs), known as neural PDE solvers. While neural solvers trained from either simulation data or physics-informed loss can solve PDEs reasonably well, they are mainly restricted to a few instances of PDEs, e.g. a certain equation with a limited set of coefficients. This limits their generalization to diverse PDEs, preventing them from being practical surrogate models of numerical solvers. In this paper, we present Unisolver, a novel Transformer model trained on diverse data and conditioned on diverse PDEs, aiming towards a universal neural PDE solver capable of solving a wide scope of PDEs. Instead of purely scaling up data and parameters, Unisolver stems from the theoretical analysis of the PDE-solving process. Inspired by the mathematical structure of PDEs that a PDE solution is fundamentally governed by a series of PDE components such as equation symbols and boundary conditions, we define a complete set of PDE components and flexibly embed them as domain-wise and point-wise deep conditions for Transformer PDE solvers. Integrating physical insights with recent Transformer advances, Unisolver achieves consistent state-of-the-art on three challenging large-scale benchmarks, showing impressive performance and generalizability. Code is available at https://github.com/thuml/Unisolver.

arXiv:2509.03890v1 Announce Type: new Abstract: The emergence of agentic AI, powered by Large Language Models (LLMs), marks a paradigm shift from reactive generative systems to proactive, goal-oriented autonomous agents capable of sophisticated planning, memory, and tool use. This evolution presents a novel opportunity to address long-standing challenges in complex digital environments. Core tasks on Consumer-to-Consumer (C2C) e-commerce platforms often require users to navigate complex Graphical User Interfaces (GUIs), making the experience time-consuming for both buyers and sellers. This paper introduces a novel approach to simplify these interactions through an LLM-powered agentic assistant. This agent functions as a new, conversational entry point to the marketplace, shifting the primary interaction model from a complex GUI to an intuitive AI agent. By interpreting natural language commands, the agent automates key high-friction workflows. For sellers, this includes simplified updating and renewal of listings, and the ability to send bulk messages. For buyers, the agent facilitates a more efficient product discovery process through conversational search. We present the architecture for Facebook Marketplace Assistant (FaMA), arguing that this agentic, conversational paradigm provides a lightweight and more accessible alternative to traditional app interfaces, allowing users to manage their marketplace activities with greater efficiency. Experiments show FaMA achieves a 98% task success rate on solving complex tasks on the marketplace and enables up to a 2x speedup on interaction time.

arXiv:2411.12736v2 Announce Type: replace-cross Abstract: The effectiveness of Large Language Models (LLMs) in solving tasks depends significantly on the quality of their instructions, which often require substantial human effort to craft. This underscores the need for automated instruction optimization. However, optimizing instructions is particularly challenging when working with black-box LLMs, where model parameters and gradients are inaccessible. We introduce ACING, an actor-critic reinforcement learning framework that formulates instruction optimization as a stateless, continuous-action problem, enabling exploration of infinite instruction spaces using only black-box feedback. ACING automatically discovers prompts that outperform human-written prompts in 76% of instruction-induction tasks, with gains of up to 33 points and a 10-point median improvement over the best automatic baseline in 33 tasks spanning instruction-induction, summarization, and chain-of-thought reasoning. Extensive ablations highlight its robustness and efficiency. An implementation of ACING is available at https://github.com/salmakh1/ACING.

arXiv:2509.03906v1 Announce Type: new Abstract: Medical foundation models (FMs) have shown tremendous promise amid the rapid advancements in artificial intelligence (AI) technologies. However, current medical FMs typically generate answers in a black-box manner, lacking transparent reasoning processes and locally grounded interpretability, which hinders their practical clinical deployments. To this end, we introduce DeepMedix-R1, a holistic medical FM for chest X-ray (CXR) interpretation. It leverages a sequential training pipeline: initially fine-tuned on curated CXR instruction data to equip with fundamental CXR interpretation capabilities, then exposed to high-quality synthetic reasoning samples to enable cold-start reasoning, and finally refined via online reinforcement learning to enhance both grounded reasoning quality and generation performance. Thus, the model produces both an answer and reasoning steps tied to the image's local regions for each query. Quantitative evaluation demonstrates substantial improvements in report generation (e.g., 14.54% and 31.32% over LLaVA-Rad and MedGemma) and visual question answering (e.g., 57.75% and 23.06% over MedGemma and CheXagent) tasks. To facilitate robust assessment, we propose Report Arena, a benchmarking framework using advanced language models to evaluate answer quality, further highlighting the superiority of DeepMedix-R1. Expert review of generated reasoning steps reveals greater interpretability and clinical plausibility compared to the established Qwen2.5-VL-7B model (0.7416 vs. 0.2584 overall preference). Collectively, our work advances medical FM development toward holistic, transparent, and clinically actionable modeling for CXR interpretation.

arXiv:2502.14891v3 Announce Type: replace-cross Abstract: Collaborative 3D object detection holds significant importance in the field of autonomous driving, as it greatly enhances the perception capabilities of each individual agent by facilitating information exchange among multiple agents. However, in practice, due to pose estimation errors and time delays, the fusion of information across agents often results in feature representations with spatial and temporal noise, leading to detection errors. Diffusion models naturally have the ability to denoise noisy samples to the ideal data, which motivates us to explore the use of diffusion models to address the noise problem between multi-agent systems. In this work, we propose CoDiff, a novel robust collaborative perception framework that leverages the potential of diffusion models to generate more comprehensive and clearer feature representations. To the best of our knowledge, this is the first work to apply diffusion models to multi-agent collaborative perception. Specifically, we project high-dimensional feature map into the latent space of a powerful pre-trained autoencoder. Within this space, individual agent information serves as a condition to guide the diffusion model's sampling. This process denoises coarse feature maps and progressively refines the fused features. Experimental study on both simulated and real-world datasets demonstrates that the proposed framework CoDiff consistently outperforms existing relevant methods in terms of the collaborative object detection performance, and exhibits highly desired robustness when the pose and delay information of agents is with high-level noise. The code is released at https://github.com/HuangZhe885/CoDiff

arXiv:2509.03953v1 Announce Type: new Abstract: In automated planning, control parameters extend standard action representations through the introduction of continuous numeric decision variables. Existing state-of-the-art approaches have primarily handled control parameters as embedded constraints alongside other temporal and numeric restrictions, and thus have implicitly treated them as additional constraints rather than as decision points in the search space. In this paper, we propose an efficient alternative that explicitly handles control parameters as true decision points within a systematic search scheme. We develop a best-first, heuristic search algorithm that operates over infinite decision spaces defined by control parameters and prove a notion of completeness in the limit under certain conditions. Our algorithm leverages the concept of delayed partial expansion, where a state is not fully expanded but instead incrementally expands a subset of its successors. Our results demonstrate that this novel search algorithm is a competitive alternative to existing approaches for solving planning problems involving control parameters.