We consider the problem of sampling from an unnormalized Boltzmann/ Gibbs density, π(θ) exp V(θ),θ Θ Rd, where the normalization constant is unknown (and/or intractable) and only the potential function V (and typically its derivatives) can be evaluated. This problem arises across various domains in Bayesian inference, statistical physics, and modern machine learning. A common variational perspective on sampling is to characterize the target distribution π as the unique minimizer of a functional (typically a divergence functional) over the space of probability measures. From this viewpoint, sampling can be formulated as evolving an initial distribution ρ0 toward π via the gradient flow of this functional under a suitable geometric structure on the space of probability measures. In this paper, we focus on a gradient flow based sampling methodology built from the spherical Hellinger Kantorovich (SHK), also known as the Wasserstein Fisher Rao (WFR), geometry on the space of probability measures (Kondratyev and Vorotnikov, 2019; Liero et al., 2018; Chizat et al., 2015). When the variational objective is the exclusive KL divergence ρ 7 KL(ρ π), the SHK gradient flow generates a time-indexed family of marginals {ρt}t 0 (initialized at ρ0 P2(Θ)) that evolves according to the continuity reaction equation (4). This evolution is equivalent to the birth-death Langevin dynamics introduced in Lu et al. (2019) .

Inthis paper, we present GRAPHSPLINENETS, a novel deep-learning method to speed up the forecasting of physical systems by reducing the grid size and number of iteration steps of deep surrogate models. Our method uses two differentiable orthogonal spline collocation methods to efficiently predict response at any location in time and space. Additionally, we introduce an adaptive collocation strategy in space to prioritize sampling from the most important regions.

This article addresses online variational estimation in parametric state-space models. We propose a new procedure for efficiently computing the evidence lower bound and its gradient in a streaming-data setting, where observations arrive sequentially. The algorithm allows for the simultaneous training of the model parameters and the distribution of the latent states given the observations. It is based on i.i.d. Monte Carlo sampling, coupled with a well-chosen deep architecture, enabling both computational efficiency and flexibility. The performance of the method is illustrated on both synthetic data and real-world air-quality data. The proposed approach is theoretically motivated by the existence of an asymptotic contrast function and the ergodicity of the underlying Markov chain, and applies more generally to the computation of additive expectations under posterior distributions in state-space models.

Inference-time scaling has recently emerged as a powerful paradigm for improving the reasoning capability of large language models. Among various approaches, Sequential Monte Carlo (SMC) has become a particularly important framework, enabling iterative generation, evaluation, rejection, and resampling of intermediate reasoning trajectories. A central component in this process is the reward model, which evaluates partial solutions and guides the allocation of computation during inference. However, in practice, true reward models are never available. All deployed systems rely on approximate reward models, raising a fundamental question: Why and when do approximate reward models suffice for effective inference-time scaling? In this work, we provide a theoretical answer. We identify the Bellman error of the approximate reward model as the key quantity governing the effectiveness of SMC-based inference-time scaling. For a reasoning process of length $T$, we show that if the Bellman error of the approximate reward model is bounded by $O(1/T)$, then combining this reward model with SMC reduces the computational complexity of reasoning from exponential in $T$ to polynomial in $T$. This yields an exponential improvement in inference efficiency despite using only approximate rewards.

Federated learning (FL) enables collaborative model training across distributed devices while preserving data privacy, but deployment on resource-constrained edge nodes remains challenging due to limited memory, energy, and communication bandwidth. Traditional synchronous and asynchronous FL approaches further suffer from straggler induced delays and slow convergence in heterogeneous, large scale networks. We present FTTE (Federated Tiny Training Engine),a novel semi-asynchronous FL framework that uniquely employs sparse parameter updates and a staleness-weighted aggregation based on both age and variance of client updates. Extensive experiments across diverse models and data distributions - including up to 500 clients and 90% stragglers - demonstrate that FTTE not only achieves 81% faster convergence, 80% lower on-device memory usage, and 69% communication payload reduction than synchronous FL (eg.FedAVG), but also consistently reaches comparable or higher target accuracy than semi-asynchronous (eg.FedBuff) in challenging regimes. These results establish FTTE as the first practical and scalable solution for real-world FL deployments on heterogeneous and predominantly resource-constrained edge devices.

This paper introduces OSC (Orchestrating Cognitive Synergy), a knowledge-aware adaptive collaboration framework designed to enhance cognitive synergy in multi-agent systems with large language models. While prior work has advanced agent selection and result aggregation, efficient linguistic interactions for deep collaboration among expert agents remain a critical bottleneck. OSC addresses this gap as a pivotal intermediate layer between selection and aggregation, introducing Collaborator Knowledge Models (CKM) to enable each agent to dynamically perceive its collaborators' cognitive states. Through real-time cognitive gap analysis, agents adaptively adjust communication behaviors, including content focus, detail level, and expression style, using learned strategies. Experiments on complex reasoning and problem-solving benchmarks demonstrate that OSC significantly improves task performance and communication efficiency, transforming "parallel-working individuals'' into a "deeply collaborative cognitive team.'' This framework not only optimizes multi-agent collaboration but also offers new insights into LLM agent interaction behaviors.

Offline reinforcement learning (RL) aims to optimize a policy by using pre-collected datasets, to maximize cumulative rewards. However, offline reinforcement learning suffers challenges due to the distributional shift between the learned and behavior policies, leading to errors when computing Q-values for out-of-distribution (OOD) actions. To mitigate this issue, policy constraint methods aim to constrain the learned policy's distribution with the distribution of the behavior policy or confine action selection within the support of the behavior policy. However, current policy constraint methods tend to exhibit excessive conservatism, hindering the policy from further surpassing the behavior policy's performance. In this work, we present Only Support Constraint (OSC) which is derived from maximizing the total probability of learned policy in the support of behavior policy, to address the conservatism of policy constraint. OSC presents a regularization term that only restricts policies to the support without imposing extra constraints on actions within the support. Additionally, to fully harness the performance of the new policy constraints, OSC utilizes a diffusion model to effectively characterize the support of behavior policies. Experimental evaluations across a variety of offline RL benchmarks demonstrate that OSC significantly enhances performance, alleviating the challenges associated with distributional shifts and mitigating conservatism of policy constraints. Code is available at https://github.com/MoreanP/OSC.

Generating novel molecules with out-of-distribution properties is a major challenge in molecular discovery. While supervised learning methods generate high-quality molecules similar to those in a dataset, they struggle to generalize to out-of-distribution properties. Reinforcement learning can explore new chemical spaces but often conducts 'reward-hacking' and generates non-synthesizable molecules. In this work, we address this problem by integrating a state-of-the-art supervised learning method, STGG+, in an active learning loop. Our approach iteratively generates, evaluates, and fine-tunes STGG+ to continuously expand its knowledge. We denote this approach STGG+AL. We apply STGG+AL to the design of organic $\pi$-functional materials, specifically two challenging tasks: 1) generating highly absorptive molecules characterized by high oscillator strength and 2) designing absorptive molecules with reasonable oscillator strength in the near-infrared (NIR) range. The generated molecules are validated and rationalized in-silico with time-dependent density functional theory. Our results demonstrate that our method is highly effective in generating novel molecules with high oscillator strength, contrary to existing methods such as reinforcement learning (RL) methods. We open-source our active-learning code along with our Conjugated-xTB dataset containing 2.9 million $\pi$-conjugated molecules and the function for approximating the oscillator strength and absorption wavelength (based on sTDA-xTB).

3D scene reconstruction is a foundational problem in computer vision. Despite recent advancements in Neural Implicit Representations (NIR), existing methods often lack editability and compositional flexibility, limiting their use in scenarios requiring high interactivity and object-level manipulation. In this paper, we introduce the Gaussian Object Carver (GOC), a novel, efficient, and scalable framework for object-compositional 3D scene reconstruction. GOC leverages 3D Gaussian Splatting (GS), enriched with monocular geometry priors and multi-view geometry regularization, to achieve high-quality and flexible reconstruction. Furthermore, we propose a zero-shot Object Surface Completion (OSC) model, which uses 3D priors from 3d object data to reconstruct unobserved surfaces, ensuring object completeness even in occluded areas. Experimental results demonstrate that GOC improves reconstruction efficiency and geometric fidelity. It holds promise for advancing the practical application of digital twins in embodied AI, AR/VR, and interactive simulation environments.

This work presents a set of optimal machine learning (ML) models to represent the temporal degradation suffered by the power conversion efficiency (PCE) of polymeric organic solar cells (OSCs) with a multilayer structure ITO/PEDOT:PSS/P3HT:PCBM/Al. To that aim, we generated a database with 996 entries, which includes up to 7 variables regarding both the manufacturing process and environmental conditions for more than 180 days. Then, we relied on a software framework that brings together a conglomeration of automated ML protocols that execute sequentially against our database by simply command-line interface. This easily permits hyper-optimizing and randomizing seeds of the ML models through exhaustive benchmarking so that optimal models are obtained. The accuracy achieved reaches values of the coefficient determination (R2) widely exceeding 0.90, whereas the root mean squared error (RMSE), sum of squared error (SSE), and mean absolute error (MAE)>1% of the target value, the PCE. Additionally, we contribute with validated models able to screen the behavior of OSCs never seen in the database. In that case, R2~0.96-0.97 and RMSE~1%, thus confirming the reliability of the proposal to predict. For comparative purposes, classical Bayesian regression fitting based on non-linear mean squares (LMS) are also presented, which only perform sufficiently for univariate cases of single OSCs. Hence they fail to outperform the breadth of the capabilities shown by the ML models. Finally, thanks to the standardized results offered by the ML framework, we study the dependencies between the variables of the dataset and their implications for the optimal performance and stability of the OSCs. Reproducibility is ensured by a standardized report altogether with the dataset, which are publicly available at Github.