Conveyance: A Versatile Framework for Learning in Structured Class Spaces

While machine learning (ML) architectures have evolved rapidly to account for complex data, loss functions like cross-entropy remain mostly structure-agnostic in many real-world applications. However, the `class-symmetric' nature of these standard losses fundamentally limits the ability of ML models to exploit structural relationships between classes, particularly when facing structured noise. We propose \textsc{Conveyance}, a new classification approach and associated loss function tailored to structured class spaces. It allows users to encode graph-like relations between classes without having to define complex joint distributions or manually tune utility matrices.Technically, our loss function operates by maximizing two separate margins over distinct class partitions, while preserving formal properties such as monotonicity and partial convexity. We demonstrate the versatility and effectiveness of our method by applying it to hierarchical classification, ordinal regression, and multiple instance learning. Across these tasks, \textsc{Conveyance} either matches or exceeds the performance of specialized baselines, thereby offering a unified solution for structured class spaces.

Mixing Vector Model for Copolymer Inference via Mixed Integer Linear Programming

A novel two-phase molecule inference framework, mol-infer, has recently been developed to infer chemical graphs with prescribed abstract structures and desired property values through mixed integer linear programming (MILP) under the two-layered model, with guaranteed optimality and exactness relative to the given learned prediction function and structural constraints. In this study, we extend this framework to copolymers by introducing a simple feature representation, called the mixing vector (MV) model. In the proposed model, a copolymer feature vector is represented as a convex combination of MILP-tractable monomer descriptors weighted by the mixing ratio of the constituent monomers. This representation does not require explicit sequence-class information and is therefore naturally compatible with MILP-based inverse design. Under this model, we construct prediction functions for several copolymer property datasets using artificial neural networks, reduced quadratic multiple linear regression, and random forests. The proposed representation achieves practically useful predictive performance across multiple physicochemical property datasets; in particular, the best test R^2 score exceeds 0.7 for nine of the ten datasets and exceeds 0.9 for six datasets. We also formulate a multi-monomer inverse-design problem under the MV representation with a prescribed mixing ratio and show that the resulting MILP instances remain tractable, even for three-monomer settings. Finally, we perform an external consistency check by re-evaluating the inferred candidates and comparing the re-computed property values with those predicted by the learned model. Overall, the proposed framework gives a tractable first step toward model-level exact inverse design of copolymers under the two-layered model.

ExDBSCAN: Explaining DBSCAN with Counterfactual Reasoning -- Additional Material

Clustering is an unsupervised technique for grouping data points by similarity. While explainability methods exist for supervised machine learning, they are not directly applicable to clustering, making it challenging to understand cluster assignments. This interpretability gap is particularly evident in the popular density-based method DBSCAN, which assigns points as inliers (cluster members in dense regions) or outliers (noise points in sparse regions). DBSCAN does not provide insight into why a particular point receives its assignment or whether its assignment is robust to small changes in the data. To address the lack of explainability, we introduce ExDBSCAN, a density-aware, post-hoc explanation method. ExDBSCAN offers actionable counterfactual explanations, with theoretical guarantees for validity. It generates multiple counterfactuals using a density connected weighted graph, adopting a physics-inspired model that repels counterfactual candidates from one another (diversity), while pulling them toward the instance to explain (proximity). Empirical evaluation on 30 tabular datasets comparing against four baselines shows that ExDBSCAN outperforms all baselines while attaining perfect validity and retrieving diverse, proximal counterfactuals.

Normal Guidance is what Attention Needs

We consider training classifiers for 3D medical images using only one binary label for the entire volume rather than a label for each 2D slice. In such weakly supervised settings, can we learn accurate classifiers for slice-level predictions? Attention-based multiple instance learning (MIL) can produce an attention score for every slice. Yet recent work demonstrates that a simple center-focused baseline that ignores image content can outperform attention-based and transformer-based MIL at slice-level classification of 3D brain scans. We show this baseline also outperforms existing MIL at slice-level classification of thoracic and abdominal CT scans. Motivated by this baseline, we propose Normal Guidance, a regularization technique that encourages the learned attention distribution to follow a bell-shaped curve. Across three medical imaging datasets totaling over 4 million 2D slices, we show our Normal Guidance enables attention-based and transformer-based MIL methods to deliver significantly better slice-level localization than the state-of-the-art while remaining competitive at whole-scan classification.

Robust Contrastive Graph Clustering with Adaptive Local-Global Integration

Graph clustering is essential in graph analysis for revealing structural patterns and node communities. Despite recent advances in self-supervised contrastive learning that have improved clustering via structural and attribute signals, existing methods still struggle to flexibly capture high-order local structures and often overlook global semantics in complex graphs. These limitations lead to suboptimal node representations, especially in real-world graphs with fragmented structures and ambiguous cluster boundaries. To address these limitations, a contrastive graph clustering framework is proposed to jointly integrate multi-scale local structures with global semantics via attention mechanisms. At the local level, GNN-based topological signals extracted from multiple propagation depths are adaptively fused through attention-based weighting to capture multi-scale neighborhood features. At the global level, semantic prototypes derived from dynamically evolving cluster centers are adaptively aggregated through attention to guide node representations and enhance inter-cluster separability. The model is trained under a dual-view contrastive learning paradigm with a hybrid objective that combines instance-level and structure-aware losses to improve representation robustness and discrimination. Experiments on eight real-world graph datasets demonstrate that our method achieves competitive clustering performance. Code is available at https://github.com/vege12138/w2.

SSR3D-LLM: Structured Spatial Reasoning via Latent Steps for Fine-Grained Grounding in Unified 3D-LLMs

3D object grounding localizes referred objects in a 3D scene from natural language. Unified instance-centric 3D-LLMs aim to solve grounding together with dialog, QA, and captioning, yet many rely on a single pointer-style grounding decision that compresses a relational instruction into one selection. This is brittle for fine-grained queries where multiple same-class candidates must be ruled out by context objects and spatial relations. We propose Structured Spatial Reasoning 3D-LLM (SSR3D-LLM), a structured grounding interface for unified 3D-LLMs. Given fixed Mask3D object proposals, the LLM writes a sequence of latent spatial reasoning steps and memory tokens from the query, and a geometry-aware scorer reads these latent steps in order to refine candidate rankings step by step with step-length masking. The latent steps are learned from standard benchmark target supervision with auxiliary referential-cue supervision during training, while inference uses only the input query and Mask3D proposals. Across ReferIt3D, ScanRefer, and Multi3DRef, SSR3D-LLM achieves the strongest results among unified 3D-LLM baselines, with substantial gains over the single-pointer QPG baseline on fine-grained grounding and consistent improvements over prior unified 3D-LLMs, while preserving the default language-task route.

On the Generalization Capabilities, Design Choices and Limitations of Keypoint Imitation Learning

RGB-based imitation learning requires many demonstrations to generalize to unseen objects or scenes, motivating research into intermediate representations to improve generalization for robotic manipulation. Visual foundation models enable one-shot extraction of keypoints to provide such representation. However, it remains unclear how to integrate them into imitation learning optimally and when they outperform alternative representations. We combine approaches from previous works on keypoint imitation learning (KIL) and investigate several design choices to provide practical guidelines. Using over 2000 real-world rollouts, we also assess the generalization capabilities of KIL to unseen objects and scene variations. KIL achieves a 75% overall success rate across five tasks, significantly outperforming the RGB baseline (47%) and performing on par with S2-diffusion (73%). Finally, we explore the limitations of the foundation models used for keypoint extraction and extend KIL to tasks with multiple object instances. Our results confirm KIL as a data-efficient approach for robot learning, though it does not outperform alternative representations and inherits limitations of the foundation models used for keypoint extraction. All rollout videos, demonstrations, and results are available at https://kil-manipulation.github.io/.

Towards Generalization-Oriented Models for Vehicle Routing Problems with Mixture-of-Experts

In recent years, Deep Reinforcement Learning (DRL) has achieved substantial progress on Vehicle Routing Problems (VRPs). However, existing DRL-based methods are typically trained on instances generated from a uniform distribution, which limits their performance under real-world distribution shifts. In this paper, we aim to develop a generalization-oriented model that partitions the policy network into multiple modules and adaptively recombines modules to form specific policies during inference. Specifically, we propose Residual Refined Experts with Instance-level Gating (R2E-IG) to improve cross-distribution generalization. Our contributions are threefold: (1) We introduce a Residual Refined Expert (R2E) architecture that enhance expert expressiveness via residual refinement; (2) We design an instance-level gating mechanism that learns distribution-aware instance representations and routes inputs to suitable modules; (3) We propose a mixed-distribution training mechanism equipped with Dynamic Weight Adaption (DWA), which dynamically reweights training data from different distributions to emphasize more informative ones. Extensive experiments show that R2E-IG achieves competitive performance against state-of-the-art baselines on both in-distribution and out-of-distribution instances across synthetic and benchmark datasets. Moreover, R2E-IG is generic and can be easily integrated into existing DRL-based methods to further improve performance.

A Reinforcement Learning Inspired Latent Yield Based Adaptive Algorithm Switching Mechanism

Selecting the most suitable algorithm for a given problem instance remains a challenging task, particularly in online or dynamic environments where problem characteristics evolve over time. Relying solely on instantaneous performance metrics can result in a reactive and unstable behaviour, often leading to suboptimal algorithm switching. This paper introduces a computationally efficient approach for aggregating an algorithm's performance across multiple problem instances that is fairly immune to erratic variations in instance features. Inspired by features inherent to Reinforcement Learning (RL), this technique encapsulates rewards and penalties into a latent yield that, in turn, triggers exploitation and exploration, consequently resulting in adaptive algorithm switching. The proposed technique employs island models, inspired by Genetic Algorithms, to facilitate parallel exploration and performance exchanges among algorithm populations inhabiting local repertoires. Experimental evaluations on sorting algorithms and robotic obstacle avoidance tasks demonstrate the feasibility and effectiveness of the approach, highlighting its potential in domains where adaptive algorithm selection is critical.

Trajectory-Based Difficulty Scoring for Reliable Learning on Tabular Data

Gradient-boosted trees achieve strong performance on tabular data, yet often leave a long tail of poorly predicted instances. We introduce a Trajectory-based Difficulty Score (TDS), an instance-level difficulty estimator for boosted ensembles derived from per-tree cumulative prediction trajectories. For each instance, we compute interpretable trajectory descriptors (e.g., variance, oscillation peaks, sign switches, and tail stability) and train a lightweight regression model to predict held-out loss. An empirical CDF calibrates the resulting signal into a score in $[0,1]$ that supports ranking hard cases. Across diverse tabular benchmarks and ensemble sizes, TDS exhibits strong rank correlation with error and outperforms established instance-hardness and uncertainty baselines on classification, while remaining competitive on regression. We then show how a single difficulty signal improves multiple data mining workflows: difficulty-driven active learning for label-efficient training, difficulty-thresholded selective prediction for improved risk-coverage trade-offs, and TDS-stratified (Mondrian) conformal prediction for more uniform conditional coverage. Finally, clustering high-TDS instances using SHAP attributions reveals coherent failure modes characterized by compact feature-value ranges, supporting error analysis and targeted data acquisition.