Score-Optimal Diffusion Schedules

Denoising diffusion models (DDMs) offer a flexible framework for sampling from high dimensional data distributions. DDMs generate a path of probability distributions interpolating between a reference Gaussian distribution and a data distribution by incrementally injecting noise into the data. To numerically simulate the sampling process, a discretisation schedule from the reference back towards clean data must be chosen. An appropriate discretisation schedule is crucial to obtain high quality samples. However, beyond hand crafted heuristics, a general method for choosing this schedule remains elusive. This paper presents a novel algorithm for adaptively selecting an optimal discretisation schedule with respect to a cost that we derive. Our cost measures the work done by the simulation procedure to transport samples from one point in the diffusion path to the next. Our method does not require hyperparameter tuning and adapts to the dynamics and geometry of the diffusion path. Our algorithm only involves the evaluation of the estimated Stein score, making it scalable to existing pre-trained models at inference time and online during training. We find that our learned schedule recovers performant schedules previously only discovered through manual search and obtains competitive FID scores on image datasets.

Think While You Generate: Discrete Diffusion with Planned Denoising

Discrete diffusion has achieved state-of-the-art performance, outperforming or approaching autoregressive models on standard benchmarks. In this work, we introduce Discrete Diffusion with Planned Denoising (DDPD), a novel framework that separates the generation process into two models: a planner and a denoiser. At inference time, the planner selects which positions to denoise next by identifying the most corrupted positions in need of denoising, including both initially corrupted and those requiring additional refinement. This plan-and-denoise approach enables more efficient reconstruction during generation by iteratively identifying and denoising corruptions in the optimal order. DDPD outperforms traditional denoiser-only mask diffusion methods, achieving superior results on language modeling benchmarks such as text8, OpenWebText, and token-based generation on ImageNet $256 \times 256$. Notably, in language modeling, DDPD significantly reduces the performance gap between diffusion-based and autoregressive methods in terms of generative perplexity. Code is available at https://github.com/liusulin/DDPD.

Generative Flows on Discrete State-Spaces: Enabling Multimodal Flows with Applications to Protein Co-Design

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.

Improved motif-scaffolding with SE(3) flow matching

Protein design often begins with knowledge of a desired function from a motif which motif-scaffolding aims to construct a functional protein around. Recently, generative models have achieved breakthrough success in designing scaffolds for a diverse range of motifs. However, the generated scaffolds tend to lack structural diversity, which can hinder success in wet-lab validation. In this work, we extend FrameFlow, an SE(3) flow matching model for protein backbone generation, to perform motif-scaffolding with two complementary approaches. The first is motif amortization, in which FrameFlow is trained with the motif as input using a data augmentation strategy. The second is motif guidance, which performs scaffolding using an estimate of the conditional score from FrameFlow, and requires no additional training. Both approaches achieve an equivalent or higher success rate than previous state-of-the-art methods, with 2.5 times more structurally diverse scaffolds. Code: https://github.com/ microsoft/frame-flow.

MALCOM-PSGD: Inexact Proximal Stochastic Gradient Descent for Communication-Efficient Decentralized Machine Learning

Recent research indicates that frequent model communication stands as a major bottleneck to the efficiency of decentralized machine learning (ML), particularly for large-scale and over-parameterized neural networks (NNs). In this paper, we introduce MALCOM-PSGD, a new decentralized ML algorithm that strategically integrates gradient compression techniques with model sparsification. MALCOM-PSGD leverages proximal stochastic gradient descent to handle the non-smoothness resulting from the $\ell_1$ regularization in model sparsification. Furthermore, we adapt vector source coding and dithering-based quantization for compressed gradient communication of sparsified models. Our analysis shows that decentralized proximal stochastic gradient descent with compressed communication has a convergence rate of $\mathcal{O}\left(\ln(t)/\sqrt{t}\right)$ assuming a diminishing learning rate and where $t$ denotes the number of iterations. Numerical results verify our theoretical findings and demonstrate that our method reduces communication costs by approximately $75\%$ when compared to the state-of-the-art method.

Space Object Identification and Classification from Hyperspectral Material Analysis

This paper presents a data processing pipeline designed to extract information from the hyperspectral signature of unknown space objects. The methodology proposed in this paper determines the material composition of space objects from single pixel images. Two techniques are used for material identification and classification: one based on machine learning and the other based on a least square match with a library of known spectra. From this information, a supervised machine learning algorithm is used to classify the object into one of several categories based on the detection of materials on the object. The behaviour of the material classification methods is investigated under non-ideal circumstances, to determine the effect of weathered materials, and the behaviour when the training library is missing a material that is present in the object being observed. Finally the paper will present some preliminary results on the identification and classification of space objects.

Rare Life Event Detection via Mobile Sensing Using Multi-Task Learning

Rare life events significantly impact mental health, and their detection in behavioral studies is a crucial step towards health-based interventions. We envision that mobile sensing data can be used to detect these anomalies. However, the human-centered nature of the problem, combined with the infrequency and uniqueness of these events makes it challenging for unsupervised machine learning methods. In this paper, we first investigate granger-causality between life events and human behavior using sensing data. Next, we propose a multi-task framework with an unsupervised autoencoder to capture irregular behavior, and an auxiliary sequence predictor that identifies transitions in workplace performance to contextualize events. We perform experiments using data from a mobile sensing study comprising N=126 information workers from multiple industries, spanning 10106 days with 198 rare events (<2%). Through personalized inference, we detect the exact day of a rare event with an F1 of 0.34, demonstrating that our method outperforms several baselines. Finally, we discuss the implications of our work from the context of real-world deployment.

Trans-Dimensional Generative Modeling via Jump Diffusion Models

We propose a new class of generative models that naturally handle data of varying dimensionality by jointly modeling the state and dimension of each datapoint. The generative process is formulated as a jump diffusion process that makes jumps between different dimensional spaces. We first define a dimension destroying forward noising process, before deriving the dimension creating time-reversed generative process along with a novel evidence lower bound training objective for learning to approximate it. Simulating our learned approximation to the time-reversed generative process then provides an effective way of sampling data of varying dimensionality by jointly generating state values and dimensions. We demonstrate our approach on molecular and video datasets of varying dimensionality, reporting better compatibility with test-time diffusion guidance imputation tasks and improved interpolation capabilities versus fixed dimensional models that generate state values and dimensions separately.

Diffusion Schrödinger Bridge Matching

Solving transport problems, i.e. finding a map transporting one given distribution to another, has numerous applications in machine learning. Novel mass transport methods motivated by generative modeling have recently been proposed, e.g. Denoising Diffusion Models (DDMs) and Flow Matching Models (FMMs) implement such a transport through a Stochastic Differential Equation (SDE) or an Ordinary Differential Equation (ODE). However, while it is desirable in many applications to approximate the deterministic dynamic Optimal Transport (OT) map which admits attractive properties, DDMs and FMMs are not guaranteed to provide transports close to the OT map. In contrast, Schr\"odinger bridges (SBs) compute stochastic dynamic mappings which recover entropy-regularized versions of OT. Unfortunately, existing numerical methods approximating SBs either scale poorly with dimension or accumulate errors across iterations. In this work, we introduce Iterative Markovian Fitting, a new methodology for solving SB problems, and Diffusion Schr\"odinger Bridge Matching (DSBM), a novel numerical algorithm for computing IMF iterates. DSBM significantly improves over previous SB numerics and recovers as special/limiting cases various recent transport methods. We demonstrate the performance of DSBM on a variety of problems.

A Continuous Time Framework for Discrete Denoising Models

We provide the first complete continuous time framework for denoising diffusion models of discrete data. This is achieved by formulating the forward noising process and corresponding reverse time generative process as Continuous Time Markov Chains (CTMCs). The model can be efficiently trained using a continuous time version of the ELBO. We simulate the high dimensional CTMC using techniques developed in chemical physics and exploit our continuous time framework to derive high performance samplers that we show can outperform discrete time methods for discrete data. The continuous time treatment also enables us to derive a novel theoretical result bounding the error between the generated sample distribution and the true data distribution.