5 accepted papers
Gradient-based Discrete Samplers (GDSs) are effective for sampling discrete energy landscapes. However, they often stagnate in complex, non-convex settings. To improve exploration, we introduce the Discrete Replica EXchangE Langevin (DREXEL) sampler and its variant with Adjusted Metropolis (DREAM).
Molecular dynamics (MD) simulation has long been the principal computational tool for exploring protein conformational landscapes, but its application is limited by high computational cost. We present ProTDyn, a foundation protein language model that unifies conformational ensemble generation and mu…
Fast and high-quality language generation is the holy grail that people pursue in the age of AI. In this work, we introduce **Di**screte **Di**ffusion Divergence **Instruct** (**DiDi-Instruct**), a training-based method that initializes from a pre-trained diffusion large language model (dLLM) and di…
Approximate Thompson sampling with Langevin Monte Carlo broadens its reach from Gaussian posterior sampling to encompass more general smooth posteriors. However, it still encounters scalability issues in high-dimensional problems when demanding high accuracy. To address this, we propose an approxima…
Replica exchange stochastic gradient Langevin dynamics (reSGLD) is an effective sampler for non-convex learning in large-scale datasets. However, the simulation may encounter stagnation issues when the high-temperature chain delves too deeply into the distribution tails. To tackle this issue, we pro…