Tommi Jaakkola

Andrew Campbell, Jason Yim, Regina Barzilay et al.

Combining discrete and continuous data is an important capability for generative models. We present Discrete Flow Models (DFMs), a new flow-based model of discrete data that provides the missing link in enabling flow-based generative models to be applied to multimodal continuous and discrete data problems. Our key insight is that the discrete equivalent of continuous space flow matching can be realized using Continuous Time Markov Chains. DFMs benefit from a simple derivation that includes discrete diffusion models as a specific instance while allowing improved performance over existing diffusion-based approaches. We utilize our DFMs method to build a multimodal flow-based modeling framework. We apply this capability to the task of protein co-design, wherein we learn a model for jointly generating protein structure and sequence. Our approach achieves state-of-the-art co-design performance while allowing the same multimodal model to be used for flexible generation of the sequence or structure.

Egor Lifar, Semyon Savkin, Timur Garipov et al.

In this paper, we propose Diffusion Domain Expansion (DDE), a method that efficiently extends pre-trained diffusion models to generate larger objects and handle more complex conditioning beyond their original capabilities. Our method employs a compact trainable network designed to coordinate the denoised outputs of pre-trained diffusion models. We demonstrate that the coordinator can be universally simple while being capable of generalizing to domains larger than those observed during its training time. We evaluate DDE on long audio track generation and conditional image generation, demonstrating its applicability across domains. DDE outperforms other approaches to coordinated generation with diffusion models in qualitative and quantitative evaluations.

Peter Holderrieth, Marton Havasi, Jason Yim et al.

We introduce Generator Matching, a modality-agnostic framework for generative modeling using arbitrary Markov processes. Generators characterize the infinitesimal evolution of a Markov process, which we leverage for generative modeling in a similar vein to flow matching: we construct conditional generators which generate single data points, then learn to approximate the marginal generator which generates the full data distribution. We show that Generator Matching unifies various generative modeling methods, including diffusion models, flow matching and discrete diffusion models. Furthermore, it expands the design space to new and unexplored Markov processes such as jump processes. Finally, Generator Matching enables the construction of superpositions of Markov generative models and enables the construction of multimodal models in a rigorous manner. We empirically validate our method on image and multimodal generation, e.g. showing that superposition with a jump process improves performance.

Peter Holderrieth, Michael S. Albergo, Tommi Jaakkola

We propose "LEAPS", an algorithm to sample from discrete distributions known up to normalization by learning a rate matrix of a continuous-time Markov chain (CTMC). LEAPS can be seen as a continuous-time formulation of annealed importance sampling and sequential Monte Carlo methods, extended so that the variance of the importance weights is offset by the inclusion of the CTMC. To derive these importance weights, we introduce a set of Radon-Nikodym derivatives of CTMCs over their path measures. Because the computation of these weights is intractable with standard neural network parameterizations of rate matrices, we devise a new compact representation for rate matrices via what we call "locally equivariant" functions. To parameterize them, we introduce a family of locally equivariant multilayer perceptrons, attention layers, and convolutional networks, and provide an approach to make deep networks that preserve the local equivariance. This property allows us to propose a scalable training algorithm for the rate matrix such that the variance of the importance weights associated to the CTMC are minimal. We demonstrate the efficacy of LEAPS on problems in statistical physics.

Peter Holderrieth, Yilun Xu, Tommi Jaakkola · mit

Classical Hamiltonian mechanics has been widely used in machine learning in the form of Hamiltonian Monte Carlo for applications with predetermined force fields. In this work, we explore the potential of deliberately designing force fields for Hamiltonian ODEs, introducing Hamiltonian velocity predictors (HVPs) as a tool for score matching and generative models. We present two innovations constructed with HVPs: Hamiltonian Score Matching (HSM), which estimates score functions by augmenting data via Hamiltonian trajectories, and Hamiltonian Generative Flows (HGFs), a novel generative model that encompasses diffusion models and flow matching as HGFs with zero force fields. We showcase the extended design space of force fields by introducing Oscillation HGFs, a generative model inspired by harmonic oscillators. Our experiments validate our theoretical insights about HSM as a novel score matching metric and demonstrate that HGFs rival leading generative modeling techniques.

Peter Holderrieth, Uriel Singer, Tommi Jaakkola et al.

The performance of flow matching and diffusion models can be greatly improved at inference time using reward alignment algorithms, yet efficiency remains a major limitation. While several algorithms were proposed, we demonstrate that a common bottleneck is the sampling method these algorithms rely on: many algorithms require to sample Markov transitions via SDE sampling, which is significantly less efficient and often less performant than ODE sampling. To remove this bottleneck, we introduce GLASS Flows, a new sampling paradigm that simulates a "flow matching model within a flow matching model" to sample Markov transitions. As we show in this work, this "inner" flow matching model can be retrieved from a pre-trained model without any re-training, combining the efficiency of ODEs with the stochastic evolution of SDEs. On large-scale text-to-image models, we show that GLASS Flows eliminate the trade-off between stochastic evolution and efficiency. Combined with Feynman-Kac Steering, GLASS Flows improve state-of-the-art performance in text-to-image generation, making it a simple, drop-in solution for inference-time scaling of flow and diffusion models.