Abstract:We establish global well-posedness and convergence of the score-based generative models (SGM) under minimal general assumptions of initial data for score estimation. For the smooth case, we start from a Lipschitz bound of the score function with optimal time length. The optimality is validated by an example whose Lipschitz constant of scores is bounded at initial but blows up in finit...
AbstractRecently, molecular simulations have benefited greatly from the development and subsequent application of deep-learning methods. In this talk, we will discuss how machine-learning methods can be combined with enhanced sampling techniques to speed up molecular dynamic simulations. We will then discuss about our recent effort on learning from Alphafold2 to reproduce and improve protein st...