Bowen Wang

Bowen Wang, Chen Liang, Jiaze Wang et al.

Attaining the equilibrium state of a catalyst-adsorbate system is key to fundamentally assessing its effective properties, such as adsorption energy. Machine learning methods with finer supervision strategies have been applied to boost and guide the relaxation process of an atomic system and better predict its properties at the equilibrium state. In this paper, we present a novel graph neural network (GNN) supervision and prediction strategy DR-Label. The method enhances the supervision signal, reduces the multiplicity of solutions in edge representation, and encourages the model to provide node predictions that are graph structural variation robust. DR-Label first Deconstructs finer-grained equilibrium state information to the model by projecting the node-level supervision signal to each edge. Reversely, the model Reconstructs a more robust equilibrium state prediction by transforming edge-level predictions to node-level with a sphere-fitting algorithm. The DR-Label strategy was applied to three radically distinct models, each of which displayed consistent performance enhancements. Based on the DR-Label strategy, we further proposed DRFormer, which achieved a new state-of-the-art performance on the Open Catalyst 2020 (OC20) dataset and the Cu-based single-atom-alloyed CO adsorption (SAA) dataset. We expect that our work will highlight crucial steps for the development of a more accurate model in equilibrium state property prediction of a catalysis system.

Jianheng Liu, Chunran Zheng, Yunfei Wan et al.

This paper presents a unified surface reconstruction and rendering framework for LiDAR-visual systems, integrating Neural Radiance Fields (NeRF) and Neural Distance Fields (NDF) to recover both appearance and structural information from posed images and point clouds. We address the structural visible gap between NeRF and NDF by utilizing a visible-aware occupancy map to classify space into the free, occupied, visible unknown, and background regions. This classification facilitates the recovery of a complete appearance and structure of the scene. We unify the training of the NDF and NeRF using a spatial-varying scale SDF-to-density transformation for levels of detail for both structure and appearance. The proposed method leverages the learned NDF for structure-aware NeRF training by an adaptive sphere tracing sampling strategy for accurate structure rendering. In return, NeRF further refines structural in recovering missing or fuzzy structures in the NDF. Extensive experiments demonstrate the superior quality and versatility of the proposed method across various scenarios. To benefit the community, the codes will be released at \url{https://github.com/hku-mars/M2Mapping}.

Chen Liang, Bowen Wang, Shaogang Hao et al.

Graph neural networks (GNNs) have drawn more and more attention from material scientists and demonstrated a high capacity to establish connections between the structure and properties. However, with only unrelaxed structures provided as input, few GNN models can predict the thermodynamic properties of relaxed configurations with an acceptable level of error. In this work, we develop a multi-task (MT) architecture based on DimeNet++ and mixture density networks to improve the performance of such task. Taking CO adsorption on Cu-based single-atom alloy catalysts as an illustration, we show that our method can reliably estimate CO adsorption energy with a mean absolute error of 0.087 eV from the initial CO adsorption structures without costly first-principles calculations. Further, compared to other state-of-the-art GNN methods, our model exhibits improved generalization ability when predicting catalytic performance of out-of-domain configurations, built with either unseen substrate surfaces or doping species. We show that the proposed MT GNN strategy can facilitate catalyst discovery.

Jianheng Liu, Yunfei Wan, Bowen Wang et al.

Digital twins are fundamental to the development of autonomous driving and embodied artificial intelligence. However, achieving high-granularity surface reconstruction and high-fidelity rendering remains a challenge. Gaussian splatting offers efficient photorealistic rendering but struggles with geometric inconsistencies due to fragmented primitives and sparse observational data in robotics applications. Existing regularization methods, which rely on render-derived constraints, often fail in complex environments. Moreover, effectively integrating sparse LiDAR data with Gaussian splatting remains challenging. We propose a unified LiDAR-visual system that synergizes Gaussian splatting with a neural signed distance field. The accurate LiDAR point clouds enable a trained neural signed distance field to offer a manifold geometry field. This motivates us to offer an SDF-based Gaussian initialization for physically grounded primitive placement and a comprehensive geometric regularization for geometrically consistent rendering and reconstruction. Experiments demonstrate superior reconstruction accuracy and rendering quality across diverse trajectories. To benefit the community, the codes are released at https://github.com/hku-mars/GS-SDF.

Junhao Chen, Yu Huang, Siyuan Li et al.

Multi-Turn Long-Form Question Answering (MT-LFQA) is a key application paradigm of Large Language Models (LLMs) in knowledge-intensive domains. However, existing benchmarks are limited to single-turn dialogue, while multi-turn dialogue benchmarks typically assess other orthogonal capabilities rather than knowledge-intensive factuality. To bridge this critical gap, we introduce \textbf{KnowMT-Bench}, the \textit{first-ever} benchmark designed to systematically evaluate MT-LFQA for LLMs across knowledge-intensive fields, including medicine, finance, and law. To faithfully assess the model's real-world performance, KnowMT-Bench employs a dynamic evaluation setting where models generate their own multi-turn dialogue histories given logically progressive question sequences. The factual capability and information delivery efficiency of the \textit{final-turn} answer are then evaluated using a human-validated automated pipeline. Our experiments reveal that multi-turn contexts degrade performance: factual capability declines due to the contextual noise from self-generated histories, while information efficiency drops as models become more verbose with increasing dialogue length. We then investigate mitigation strategies, demonstrating that retrieval-augmented generation (RAG) can effectively alleviate and even reverse this factual degradation. These findings underscore the importance of our benchmark in evaluating and enhancing the conversational factual capabilities of LLMs in real-world knowledge-intensive applications. Code is available at \href{https://github.com/hardenyu21/KnowMT-Bench}{\textcolor{cyan}{\texttt{KnowMT-Bench}}}.