16 accepted papers
Diffusion Posterior Sampling (DPS) provides a principled Bayesian approach to inverse problems by sampling from $p(x_0 \mid y)$. While posterior sampling is valuable for capturing uncertainty and multi-modality, many classical and practical inverse problem settings ultimately prioritize accurate poi…
Molecular dynamics (MD) simulations remain the gold standard for studying protein dynamics, but their computational cost limits access to biologically relevant timescales. Recent generative models have shown promise in accelerating simulations, yet they struggle with long-horizon generation due to a…
While score-based generative models are the model of choice across diverse domains, there are limited tools available for controlling inference-time behavior in a principled manner, e.g. for composing multiple pretrained models. Existing classifier-free guidance methods use a simple heuristic to mix…
Reinforcement learning (RL) has become a predominant technique to align language models (LMs) with human preferences or promote outputs which are deemed to be desirable by a given reward function. Standard RL approaches optimize average reward, while methods explicitly focused on reducing the probab…
The dynamical formulation of the optimal transport can be extended through various choices of the underlying geometry (*kinetic energy*), and the regularization of density paths (*potential energy*). These combinations yield different variational problems (*Lagrangians*), encompassing many variation…
Rare event sampling in dynamical systems is a fundamental problem arising in the natural sciences, which poses significant computational challenges due to an exponentially large space of trajectories. For settings where the dynamical system of interest follows a Brownian motion with known drift, the…
Numerous capability and safety techniques of Large Language Models (LLMs), including RLHF, automated red-teaming, prompt engineering, and infilling, can be cast as sampling from an unnormalized target distribution defined by a given reward or potential function over the full sequence. In this work,…
Learning the continuous dynamics of a system from snapshots of its temporal marginals is a problem which appears throughout natural sciences and machine learning, including in quantum systems, single-cell biological data, and generative modeling. In these settings, we assume access to cross-sectiona…
Denoising diffusion models have spurred significant gains in density modeling and image generation, precipitating an industrial revolution in text-guided AI art generation. We introduce a new mathematical foundation for diffusion models inspired by classic results in information theory that connect…
Mutual information (MI) is a fundamental quantity in information theory and machine learning. However, direct estimation of MI is intractable, even if the true joint probability density for the variables of interest is known, as it involves estimating a potentially high-dimensional log partition fun…
Many common machine learning methods involve the geometric annealing path, a sequence of intermediate densities between two distributions of interest constructed using the geometric average. While alternatives such as the moment-averaging path have demonstrated performance gains in some settings, th…
The recently proposed Thermodynamic Variational Objective (TVO) leverages thermodynamic integration to provide a family of variational inference objectives, which both tighten and generalize the ubiquitous Evidence Lower Bound (ELBO). However, the tightness of TVO bounds was not previously known, an…
Achieving the full promise of the Thermodynamic Variational Objective (TVO), a recently proposed variational inference objective that lower-bounds the log evidence via one-dimensional Riemann integration, requires choosing a ``schedule'' of sorted discretization points. This paper introduces a besp…
Advances in unsupervised learning enable reconstruction and generation of samples from complex distributions, but this success is marred by the inscrutability of the representations learned. We propose an information-theoretic approach to characterizing disentanglement and dependence in representati…
Compression is at the heart of effective representation learning. However, lossy compression is typically achieved through simple parametric models like Gaussian noise to preserve analytic tractability, and the limitations this imposes on learning are largely unexplored. Further, the Gaussian prior…
Representations of data that are invariant to changes in specified factors are useful for a wide range of problems: removing potential biases in prediction problems, controlling the effects of covariates, and disentangling meaningful factors of variation. Unfortunately, learning representations that…