Potential Score Matching: Debiasing Molecular Structure Sampling with Potential Energy Guidance

The ensemble average of physical properties of molecules is closely related to the distribution of molecular conformations, and sampling such distributions is a fundamental challenge in physics and chemistry. Traditional methods like molecular dynamics (MD) simulations and Markov chain Monte Carlo (MCMC) sampling are commonly used but can be time-consuming and costly. Recently, diffusion models have emerged as efficient alternatives by learning the distribution of training data. Obtaining an unbiased target distribution is still an expensive task, primarily because it requires satisfying ergodicity. To tackle these challenges, we propose Potential Score Matching (PSM), an approach that utilizes the potential energy gradient to guide generative models. PSM does not require exact energy functions and can debias sample distributions even when trained on limited and biased data. Our method outperforms existing state-of-the-art (SOTA) models on the Lennard-Jones (LJ) potential, a commonly used toy model. Furthermore, we extend the evaluation of PSM to high-dimensional problems using the MD17 and MD22 datasets. The results demonstrate that molecular distributions generated by PSM more closely approximate the Boltzmann distribution compared to traditional diffusion models.

Uni$\textbf{F}^2$ace: Fine-grained Face Understanding and Generation with Unified Multimodal Models

Unified multimodal models (UMMs) have emerged as a powerful paradigm in foundational computer vision research, demonstrating significant potential in both image understanding and generation. However, existing research in the face domain primarily focuses on $\textbf{coarse}$ facial attribute understanding, with limited capacity to handle $\textbf{fine-grained}$ facial attributes and without addressing generation capabilities. To overcome these limitations, we propose Uni$\textbf{F}^2$ace, the first UMM tailored specifically for fine-grained face understanding and generation. In general, we train Uni$\textbf{F}^2$ace on a self-constructed, specialized dataset utilizing two mutually beneficial diffusion techniques and a two-level mixture-of-experts architecture. Specifically, we first build a large-scale facial dataset, Uni$\textbf{F}^2$ace-130K, which contains 130K image-text pairs with one million question-answering pairs that span a wide range of facial attributes. Second, we establish a theoretical connection between discrete diffusion score matching and masked generative models, optimizing both evidence lower bounds simultaneously, which significantly improves the model's ability to synthesize facial details. Finally, we introduce both token-level and sequence-level mixture-of-experts, enabling efficient fine-grained representation learning for both understanding and generation tasks. Extensive experiments on Uni$\textbf{F}^2$ace-130K demonstrate that Uni$\textbf{F}^2$ace outperforms existing UMMs and generative models, achieving superior performance across both understanding and generation tasks.

Chain of History: Learning and Forecasting with LLMs for Temporal Knowledge Graph Completion

Temporal Knowledge Graph Completion (TKGC) is a challenging task of predicting missing event links at future timestamps by leveraging established temporal structural knowledge. Given the formidable generative capabilities inherent in LLMs (LLMs), this paper proposes a novel approach to conceptualize temporal link prediction as an event generation task within the context of a historical event chain. We employ efficient fine-tuning methods to make LLMs adapt to specific graph textual information and patterns discovered in temporal timelines. Furthermore, we introduce structure-based historical data augmentation and the integration of reverse knowledge to emphasize LLMs' awareness of structural information, thereby enhancing their reasoning capabilities. We conduct thorough experiments on multiple widely used datasets and find that our fine-tuned model outperforms existing embedding-based models on multiple metrics, achieving SOTA results. We also carry out sufficient ablation experiments to explore the key influencing factors when LLMs perform structured temporal knowledge inference tasks.