arXiv:2605.25577v1 Announce Type: cross Abstract: The generation of accurate 3D molecular conformations is a pivotal challenge in computational chemistry and drug discovery. Recently, diffusion and flow matching models have achieved remarkable success. However, there is a critical misalignment between their mathematical formulation and the physical reality of molecules. Existing approaches predominantly treat molecules as unstructured point clouds in Cartesian space, overlooking the intrinsic hierarchical mechanics where bond lengths and bond angles are relatively stiff, whereas torsion angles constitute the dominant flexible degrees of freedom. This lack of manifold awareness forces models to relearn fundamental geometric constraints from scratch, often leading to physically implausible intermediate structures. To address this, we propose GO-Flow that aligns generative modeling with molecular geometry via manifold decomposition. Instead of forcing motion through Euclidean space, GO-Flow decomposes the generation process into three physically motivated subspaces: translation space with linear optimal transport, rotation space with geodesic flows on $SO(3)$, and conformation space with entropic optimal transport. This decomposition injects geometric inductive biases and makes the generative paths better aligned with molecular degrees of freedom. When combined with equivariant neural architectures, it encourages rotation-consistent generation and improves geometric validity. Extensive experiments on GEOM-Drugs and GEOM-QM9 demonstrate that GO-Flow achieves state-of-the-art generation quality. Notably, by learning straighter probability paths on the correct manifolds naturally, our method enables high-fidelity sampling with as few as 50 steps, effectively bridging the gap between structural precision and computational efficiency.

arXiv:2408.11871v3 Announce Type: replace-cross Abstract: Fake news significantly influences decision-making processes by misleading individuals, organizations, and even governments. Large language models (LLMs), as part of generative AI, can amplify this problem by generating highly convincing fake news at scale, posing a significant threat to online information integrity. Therefore, understanding the motivations and mechanisms behind fake news generated by LLMs is crucial for effective detection and governance. In this study, we develop the LLM-Fake Theory, a theoretical framework that integrates various social psychology theories to explain machine-generated deception. Guided by this framework, we design an innovative prompt engineering pipeline that automates fake news generation using LLMs, eliminating manual annotation needs. Utilizing this pipeline, we create a theoretically informed \underline{M}achin\underline{e}-\underline{g}ener\underline{a}ted \underline{Fake} news dataset, MegaFake, derived from FakeNewsNet. Through extensive experiments with MegaFake, we advance both theoretical understanding of human-machine deception mechanisms and practical approaches to fake news detection in the LLM era.