20 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).
Self-correction is an effective technique for maintaining parallel sampling in discrete diffusion models with minimal performance degradation. Prior work has explored self-correction at inference time or during post-training; however, such approaches often suffer from limited generalization and may …
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…
Preference learning methods like Direct Preference Optimization (DPO) are known to induce reliance on spurious correlations, leading to sycophancy and length bias in today's language models and potentially severe goal misgeneralization in future systems. In this work, we provide a unified theoretica…
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…
Hyperspectral pansharpening refers to fusing a panchromatic image (PAN) and a low-resolution hyperspectral image (LR-HSI) to obtain a high-resolution hyperspectral image (HR-HSI). Recently, guiding pre-trained diffusion models (DMs) has demonstrated significant potential in this area, leveraging the…
We present a theoretical framework showing that popular LLM alignment methods—including RLHF and its variants—can be understood as divergence estimators between aligned (safe or preferred) and unaligned (harmful or less-preferred) distributions. This perspective explains the emergence of separation…
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…
The deep neural networks are known to be vulnerable to well-designed adversarial attacks. The most successful defense technique based on adversarial training (AT) can achieve optimal robustness against particular attacks but cannot generalize well to unseen attacks. Another effective defense techniq…
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…
As the data-driven decision process becomes dominating for industrial applications, fairness-aware machine learning arouses great attention in various areas. This work proposes fairness penalties learned by neural networks with a simple random sampler of sensitive attributes for non-discriminatory s…
This work establishes the first framework of federated X-armed bandit, where different clients face heterogeneous local objective functions defined on the same domain and are required to collaboratively figure out the global optimum. We propose the first federated algorithm for such problems, named…
We propose a federated averaging Langevin algorithm (FA-LD) for uncertainty quantification and mean predictions with distributed clients. In particular, we generalize beyond normal posterior distributions and consider a general class of models. We develop theoretical guarantees for FA-LD for strong…
Parallel tempering (PT), also known as replica exchange, is the go-to workhorse for simulations of multi-modal distributions. The key to the success of PT is to adopt efficient swap schemes. The popular deterministic even-odd (DEO) scheme exploits the non-reversibility property and has successfully…
We propose GLassoformer, a novel and efficient transformer architecture leveraging group Lasso regularization to reduce the number of queries of the standard self-attention mechanism. Due to the sparsified queries, GLassoformer is more computationally efficient than the standard transformers. On the…
We propose an interacting contour stochastic gradient Langevin dynamics (ICSGLD) sampler, an embarrassingly parallel multiple-chain contour stochastic gradient Langevin dynamics (CSGLD) sampler with efficient interactions. We show that ICSGLD can be theoretically more efficient than a single-chain C…
Replica exchange stochastic gradient Langevin dynamics (reSGLD) has shown promise in accelerating the convergence in non-convex learning; however, an excessively large correction for avoiding biases from noisy energy estimators has limited the potential of the acceleration. To address this issue, we…
We propose an adaptively weighted stochastic gradient Langevin dynamics algorithm (SGLD), so-called contour stochastic gradient Langevin dynamics (CSGLD), for Bayesian learning in big data statistics. The proposed algorithm is essentially a scalable dynamic importance sampler, which automatically fl…
Replica exchange Monte Carlo (reMC), also known as parallel tempering, is an important technique for accelerating the convergence of the conventional Markov Chain Monte Carlo (MCMC) algorithms. However, such a method requires the evaluation of the energy function based on the full dataset and is not…
We propose a novel adaptive empirical Bayesian (AEB) method for sparse deep learning, where the sparsity is ensured via a class of self-adaptive spike-and-slab priors. The proposed method works by alternatively sampling from an adaptive hierarchical posterior distribution using stochastic gradient M…