4 accepted papers
Diffusion models have achieved remarkable success in generative modeling. Despite more stable training, the loss of diffusion models is not indicative of absolute data-fitting quality, since its optimal value is typically not zero but unknown, leading to the confusion between large optimal loss and…
Diffusion-based generative models have reformed generative AI, and have enabled new capabilities in the science domain, for example, generating 3D structures of molecules. Due to the intrinsic problem structure of certain tasks, there is often a symmetry in the system, which identifies objects that…
The accurate prediction of geometric state evolution in complex systems is critical for advancing scientific domains such as quantum chemistry and material modeling. Traditional experimental and computational methods face challenges in terms of environmental constraints and computational demands, wh…
Unlike vision and language data which usually has a unique format, molecules can naturally be characterized using different chemical formulations. One can view a molecule as a 2D graph or define it as a collection of atoms located in a 3D space. For molecular representation learning, most previous w…