Recent advances in Structure-based Drug Design (SBDD) have leveraged generative models for 3D molecular generation, predominantly evaluating model performance by binding affinity to target proteins. However, practical drug discovery necessitates high binding affinity along with synthetic feasibility and selectivity, critical properties that were largely neglected in previous evaluations. To address this gap, we identify fundamental limitations of conventional diffusion-based generative models in effectively guiding molecule generation toward these diverse pharmacological properties. We propose CByG, a novel framework extending Bayesian Flow Network into a gradient-based conditional generative model that robustly integrates property-specific guidance. Additionally, we introduce a comprehensive evaluation scheme incorporating practical benchmarks for binding affinity, synthetic feasibility, and selectivity, overcoming the limitations of conventional evaluation methods. Extensive experiments demonstrate that our proposed CByG framework significantly outperforms baseline models across multiple essential evaluation criteria, highlighting its effectiveness and practicality for real-world drug discovery applications.

--In recent years, with the large-scale expansion of graph data, there has been an increased focus on Riemannian manifold data spaces other than Euclidean space. In particular, the development of hyperbolic spaces has been remarkable, and they have high expressive power for graph data with hierarchical structures. Normalized Maximum Likelihood (NML) is employed in regret minimization and model selection. However, existing formulations of NML have been developed primarily in Euclidean spaces and are inherently dependent on the choice of coordinate systems, making it non-trivial to extend NML to Riemannian manifolds. In this study, we define a new NML that reflects the geometric structure of Riemannian manifolds, called the Riemannian manifold NML (Rm-NML). This Rm-NML is invariant under coordinate transformations and coincides with the conventional NML under the natural parameterization in Euclidean space. We extend existing computational techniques for NML to the setting of Riemannian manifolds. Furthermore, we derive a method to simplify the computation of Rm-NML on Riemannian symmetric spaces, which encompass data spaces of growing interest such as hyperbolic spaces. T o illustrate the practical application of our proposed method, we explicitly computed the Rm-NML for normal distributions on hyperbolic spaces. With the recent increase in the scale of graph data, Riemannian manifold data spaces other than Euclidian spaces are attracting attention as latent spaces suitable for graph embedding [1, 2]. For example, hyperbolic spaces have been demonstrated to possess high expressive power for graph data with hierarchical structures [3]. Spherical spaces are particularly effective in representing graph data with cyclic structures [4]. Notably, research on hyperbolic spaces has been particularly remarkable[3]. Specifically, in the field of representation learning, methods that embed hierarchical structures into hyperbolic space have successfully represented such relationships using significantly lower-dimensional space compared to conventional methods based on Euclidean space, while preserving the essential relational information[2].

Many estimation problems in robotics and navigation involve measurements that depend on prior states. A prominent example is odometry, which measures the relative change between states over time. Accurately handling these delayed-state measurements requires capturing their correlations with prior state estimates, and a widely used approach is stochastic cloning (SC), which augments the state vector to account for these correlations. This work revisits a long-established but often overlooked alternative--the delayed-state Kalman filter--and demonstrates that a properly derived filter yields exactly the same state and covariance update as SC, without requiring state augmentation. Moreover, the generalized Kalman filter formulation provides computational advantages, while also reducing memory requirements for higher-dimensional states. Our findings clarify a common misconception that Kalman filter variants are inherently unable to handle correlated delayed-state measurements, demonstrating that an alternative formulation achieves the same results more efficiently.

Amortized Bayesian model comparison (BMC) enables fast probabilistic ranking of models via simulation-based training of neural surrogates. However, the reliability of neural surrogates deteriorates when simulation models are misspecified - the very case where model comparison is most needed. Thus, we supplement simulation-based training with a self-consistency (SC) loss on unlabeled real data to improve BMC estimates under empirical distribution shifts. Using a numerical experiment and two case studies with real data, we compare amortized evidence estimates with and without SC against analytic or bridge sampling benchmarks. SC improves calibration under model misspecification when having access to analytic likelihoods. However, it offers limited gains with neural surrogate likelihoods, making it most practical for trustworthy BMC when likelihoods are exact.

Electronic health records (EHR) contain valuable longitudinal patient-level information, yet most statistical methods reduce the irregular timing of EHR codes into simple counts, thereby discarding rich temporal structure. Existing temporal models often impose restrictive parametric assumptions or are tailored to code level rather than patient-level tasks. We propose the latent factor point process model, which represents code occurrences as a high-dimensional point process whose conditional intensity is driven by a low dimensional latent Poisson process. This low-rank structure reflects the clinical reality that thousands of codes are governed by a small number of underlying disease processes, while enabling statistically efficient estimation in high dimensions. Building on this model, we introduce the Fourier-Eigen embedding, a patient representation constructed from the spectral density matrix of the observed process. We establish theoretical guarantees showing that these embeddings efficiently capture subgroup-specific temporal patterns for downstream classification and clustering. Simulations and an application to an Alzheimer's disease EHR cohort demonstrate the practical advantages of our approach in uncovering clinically meaningful heterogeneity.

In this paper, we extend the transfer learning classification framework from regression function-based methods to decision rules. We propose a novel methodology for modeling posterior drift through Bayes decision rules. By exploiting the geometric transformation of the Bayes decision boundary, our method reformulates the problem as a low-dimensional empirical risk minimization problem. Under mild regularity conditions, we establish the consistency of our estimators and derive the risk bounds. Moreover, we illustrate the broad applicability of our method by adapting it to the estimation of optimal individualized treatment rules. Extensive simulation studies and analyses of real-world data further demonstrate both superior performance and robustness of our approach.

Many multi-agent reinforcement learning (MARL) algorithms are trained in fixed simulation environments, making them brittle when deployed in real-world scenarios with more complex and uncertain conditions. Contextual MARL (cMARL) addresses this by parameterizing environments with context variables and training a context-agnostic policy that performs well across all environment configurations. Existing cMARL methods attempt to use curriculum learning to help train and evaluate context-agnostic policies, but they often rely on unreliable proxy signals, such as value estimates or generalized advantage estimates that are noisy and unstable in multi-agent settings due to inter-agent dynamics and partial observability. To address these issues, we propose Contextual Multi-Agent LLM-Guided Curriculum Learning with Diversity-Based Context Blending (cMALC-D), a framework that uses Large Language Models (LLMs) to generate semantically meaningful curricula and provide a more robust evaluation signal. To prevent mode collapse and encourage exploration, we introduce a novel diversity-based context blending mechanism that creates new training scenarios by combining features from prior contexts. Experiments in traffic signal control domains demonstrate that cMALC-D significantly improves both generalization and sample efficiency compared to existing curriculum learning baselines. We provide code at https://github.com/DaRL-LibSignal/cMALC-D.

While hate speech detection (HSD) has been extensively studied in text, existing multi-modal approaches remain limited, particularly in videos. As modalities are not always individually informative, simple fusion methods fail to fully capture inter-modal dependencies. Moreover, previous work often omits relevant modalities such as on-screen text and audio, which may contain subtle hateful content and thus provide essential cues, both individually and in combination with others. In this paper, we present MM-HSD, a multi-modal model for HSD in videos that integrates video frames, audio, and text derived from speech transcripts and from frames (i.e.~on-screen text) together with features extracted by Cross-Modal Attention (CMA). We are the first to use CMA as an early feature extractor for HSD in videos, to systematically compare query/key configurations, and to evaluate the interactions between different modalities in the CMA block. Our approach leads to improved performance when on-screen text is used as a query and the rest of the modalities serve as a key. Experiments on the HateMM dataset show that MM-HSD outperforms state-of-the-art methods on M-F1 score (0.874), using concatenation of transcript, audio, video, on-screen text, and CMA for feature extraction on raw embeddings of the modalities. The code is available at https://github.com/idiap/mm-hsd

The restricted Boltzmann machine (RBM) is a neural network based on the Ising model, well known for its ability to learn probability distributions and stochastically generate new content. However, the high computational cost of Gibbs sampling in content generation tasks imposes significant bottlenecks on electronic implementations. Here, we propose a photonic restricted Boltzmann machine (PRBM) that leverages photonic computing to accelerate Gibbs sampling, enabling efficient content generation. By introducing an efficient encoding method, the PRBM eliminates the need for computationally intensive matrix decomposition and reduces the computational complexity of Gibbs sampling from $O(N)$ to $O(1)$. Moreover, its non-Von Neumann photonic computing architecture circumvents the memory storage of interaction matrices, providing substantial advantages for large-scale RBMs. We experimentally validate the photonic-accelerated Gibbs sampling by simulating a two-dimensional Ising model, where the observed phase transition temperature closely matches the theoretical predictions. Beyond physics-inspired tasks, the PRBM demonstrates robust capabilities in generating and restoring diverse content, including images and temporal sequences, even in the presence of noise and aberrations. The scalability and reduced training cost of the PRBM framework underscore its potential as a promising pathway for advancing photonic computing in generative artificial intelligence.

We introduce MCP-Bench, a benchmark for evaluating large language models (LLMs) on realistic, multi-step tasks that demand tool use, cross-tool coordination, precise parameter control, and planning/reasoning for solving tasks. Built on the Model Context Protocol (MCP), MCP-Bench connects LLMs to 28 representative live MCP servers spanning 250 tools across domains such as finance, traveling, scientific computing, and academic search. Unlike prior API-based benchmarks, each MCP server provides a set of complementary tools designed to work together, enabling the construction of authentic, multi-step tasks with rich input-output coupling. Tasks in MCP-Bench test agents' ability to retrieve relevant tools from fuzzy instructions without explicit tool names, plan multi-hop execution trajectories for complex objectives, ground responses in intermediate tool outputs, and orchestrate cross-domain workflows - capabilities not adequately evaluated by existing benchmarks that rely on explicit tool specifications, shallow few-step workflows, and isolated domain operations. We propose a multi-faceted evaluation framework covering tool-level schema understanding and usage, trajectory-level planning, and task completion. Experiments on 20 advanced LLMs reveal persistent challenges in MCP-Bench. Code and data: https://github.com/Accenture/mcp-bench.