SoLiD26: A First Principles Solid-Liquid Interface Dataset for Machine-learned Interatomic Potentials

Machine-learned interatomic potentials (MLIPs) for solid-liquid interfaces in advanced materials applications, e.g., electrochemistry, catalysis and corrosion, require training data that samples both liquid environments, the solid and the interface itself. We present SoLiD26, a curated solid-liquid interface dataset, containing 15.4 million first-principles atomic structures with up to 576 atoms and 15 chemical elements for training and evaluating MLIPs. The structures were compiled from density functional theory (DFT) calculations performed in studies of solid-liquid interfaces, with most configurations originating from ab initio molecular dynamics (AIMD) simulations. Each record contains atomic species, positions, simulation cell, periodic boundary conditions, potential energy and atomic forces. SoLiD26 includes aqueous coinage metal interfaces, electrode-electrolyte systems, and selected bulk reference structures, calculated with VASP using the PBE functional and D3 dispersion corrections. We describe the data ingestion and preparation pipeline used to construct the dataset. The application of SoLiD26 for training and evaluating MLIPs is demonstrated with a suite of MACE models on a simple training, validation and test split. The dataset enables development and benchmarking of MLIPs for structurally and chemically heterogeneous solid-liquid interfaces.

Mais de arXiv AI Papers

Entre para seguir esta fonte

arXiv AI Papers·há 14 horas☆

Different Tasks, Different Timesteps: Temporal Task-Aware Quantization for Diffusion Language Models↗

Diffusion Language Models (DLMs) introduce unique quantization challenges due to their iterative denoising process. In this work, we reveal that quantization sensitivity is both taskand time-dependent, with different downstream tasks exhibiting distinct precision requirements across denoising steps. We further show that these patterns can be predicted without groundtruth labels or task-specific evaluation metrics. Building on these findings, we introduce T 2Quant, a task and time-aware mixedprecision quantization framework that uses a label-free sensitivity signal to optimally allocate activation precision across denoising steps under a fixed bit-width budget. Extensive experiments across three DLMs and six benchmarks demonstrate that T 2Quant consistently improves the average accuracy of existing quantization methods, achieving gains of up to 6.7 percentage points under the same budget.

en

arXiv AI Papers·há 14 horas☆

Inside-JEPA: From Prediction to Relational Grounding in Latent World Models↗

Joint-embedding predictive architectures (JEPAs) learn world models in latent space, enabling efficient planning but leaving their states opaque. We introduce Inside-JEPA, which places relational channels for ordered entity pairs inside the JEPA latent state and shows that an inverse-dynamics loss can ground these channels without relation labels when its head reads them, either alone or as part of the full state. On Something-Something V2, latent prediction alone performs no better than a random relation head, while inverse-dynamics supervision that recovers actions from channel changes improves relational AUROC by .065-.103 across ten settings with annotated boxes, by .081 on RH20T robot episodes with held-out tasks, and by .050-.061 across five relations using off-the-shelf detection and tracking. An inverse head on entity latents decodes actions more accurately but barely improves relational grounding; shuffled labels, two label-free objectives, and action labels on only 5% of the pairs also fail to ground the channels. Given an action, predicted relational changes approach the quality of observed future relations (AUROC .599 vs .621). For one-step relational goals, a supervised readout of the 16 channels ranks the correct action among the top five of 65 in 43% of cases, compared with 24% for prediction-only latents and 17% for a frequency prior.

en

arXiv AI Papers·há 14 horas☆

When More Metadata Misleads: Probing Field-Level Grounding in LLM-Generated Museum Descriptions↗

Metadata-conditioned generation is often framed as a data-to-text task in which additional input fields should improve grounding. Museum description generation challenges this assumption because catalogue records are heterogeneous, partially visual, and unevenly documented across geographic regions. We study how metadata composition shapes the generation of artefact descriptions through a two-phase framework. Phase 1 analyses natural metadata variation in a large museum collection, where field count, field type, image availability, and Place co-vary. Phase 2 introduces controlled field probes that hold object identity fixed while varying metadata quantity, field type, and image access. Our results show that metadata quantity alone does not explain generation behaviour. Field type determines whether models ground, omit, or infer information, while images can both support visual grounding and increase unsupported interpretation. More broadly, our findings show that metadata-conditioned data-to-text evaluation should assess field- and claim-level support, rather than relying only on aggregate input coverage or reference similarity.

en

arXiv AI Papers·há 14 horas☆

RaSFNet: Ray-aligned and Scan-aware Fusion Network for LiDAR Semantic Segmentation↗

LiDAR point cloud semantic segmentation is a fundamental component of 3D perception for autonomous driving and robotics. Projection-based methods map 3D point clouds into 2D representations for feature extraction using 2D networks. However, aggregating multiple points during projection can obscure geometric differences within each frustum, while local feature extraction limits the modeling of spatial relationships across scanning regions. Moreover, proximity in the projected representation does not necessarily imply proximity in 3D space, and interactions between point and projected features may mix features from different ranges, reducing semantic discriminability. To address these challenges, we propose the Ray-aligned and Scan-aware Fusion Network (RaSFNet), which incorporates point cloud geometry and LiDAR scanning characteristics into projection-based semantic segmentation. Specifically, the Ray-Aligned Geometric Distribution Encoding (RAGDE) module characterizes point distributions within each frustum using a ray-aligned coordinate system. To model spatial context, a Scan-Topology-Aware Mamba (STAM) block organizes frustum features according to the LiDAR azimuth sampling pattern and captures long-range dependencies across scanning regions. In addition, a Range-Constrained Point-Frustum Fusion (RCPFF) mechanism uses shared range information to guide feature exchange between point and frustum representations while maintaining spatial correspondence. RaSFNet achieves mIoU scores of 70.2% and 77.7% on the SemanticKITTI and nuScenes validation sets, respectively, indicating competitive segmentation performance compared with the evaluated methods.

en