Qiang Liu

Liang Wang, Chao Song, Zhiyuan Liu et al.

Generative tasks about molecules, including but not limited to molecule generation, are crucial for drug discovery and material design, and have consistently attracted significant attention. In recent years, diffusion models have emerged as an impressive class of deep generative models, sparking extensive research and leading to numerous studies on their application to molecular generative tasks. Despite the proliferation of related work, there remains a notable lack of up-to-date and systematic surveys in this area. Particularly, due to the diversity of diffusion model formulations, molecular data modalities, and generative task types, the research landscape is challenging to navigate, hindering understanding and limiting the area's growth. To address this, this paper conducts a comprehensive survey of diffusion model-based molecular generative methods. We systematically review the research from the perspectives of methodological formulations, data modalities, and task types, offering a novel taxonomy. This survey aims to facilitate understanding and further flourishing development in this area. The relevant papers are summarized at: https://github.com/AzureLeon1/awesome-molecular-diffusion-models.

Lizhang Chen, Jonathan Li, Kaizhao Liang et al.

We introduce Cautious Weight Decay (CWD), a one-line, optimizer-agnostic modification that applies weight decay only to parameter coordinates whose signs align with the optimizer update. Unlike standard decoupled decay, which implicitly optimizes a regularized or constrained objective, CWD preserves the original loss and admits a bilevel interpretation: it induces sliding-mode behavior upon reaching the stationary manifold, allowing it to search for locally Pareto-optimal stationary points of the unmodified objective. In practice, CWD is a drop-in change for optimizers such as AdamW, Lion, and Muon, requiring no new hyperparameters or additional tuning. For language model pre-training and ImageNet classification, CWD consistently improves final loss and accuracy at million- to billion-parameter scales.

Huanhuan Ma, Jinghao Zhang, Qiang Liu et al.

The rapid spread of information through mobile devices and media has led to the widespread of false or deceptive news, causing significant concerns in society. Among different types of misinformation, image repurposing, also known as out-of-context misinformation, remains highly prevalent and effective. However, current approaches for detecting out-of-context misinformation often lack interpretability and offer limited explanations. In this study, we propose a logic regularization approach for out-of-context detection called LOGRAN (LOGic Regularization for out-of-context ANalysis). The primary objective of LOGRAN is to decompose the out-of-context detection at the phrase level. By employing latent variables for phrase-level predictions, the final prediction of the image-caption pair can be aggregated using logical rules. The latent variables also provide an explanation for how the final result is derived, making this fine-grained detection method inherently explanatory. We evaluate the performance of LOGRAN on the NewsCLIPpings dataset, showcasing competitive overall results. Visualized examples also reveal faithful phrase-level predictions of out-of-context images, accompanied by explanations. This highlights the effectiveness of our approach in addressing out-of-context detection and enhancing interpretability.