Iterated Denoising Energy Matching for Sampling from Boltzmann Densities

Efficiently generating statistically independent samples from an unnormalized probability distribution, such as equilibrium samples of many-body systems, is a foundational problem in science. In this paper, we propose Iterated Denoising Energy Matching (iDEM), an iterative algorithm that uses a novel stochastic score matching objective leveraging solely the energy function and its gradient -- and no data samples -- to train a diffusion-based sampler. Specifically, iDEM alternates between (I) sampling regions of high model density from a diffusion-based sampler and (II) using these samples in our stochastic matching objective to further improve the sampler. iDEM is scalable to high dimensions as the inner matching objective, is simulation-free, and requires no MCMC samples. Moreover, by leveraging the fast mode mixing behavior of diffusion, iDEM smooths out the energy landscape enabling efficient exploration and learning of an amortized sampler. We evaluate iDEM on a suite of tasks ranging from standard synthetic energy functions to invariant $n$-body particle systems. We show that the proposed approach achieves state-of-the-art performance on all metrics and trains $2-5\times$ faster, which allows it to be the first method to train using energy on the challenging $55$-particle Lennard-Jones system.

SE(3)-Stochastic Flow Matching for Protein Backbone Generation

The computational design of novel protein structures has the potential to impact numerous scientific disciplines greatly. Toward this goal, we introduce $\text{FoldFlow}$ a series of novel generative models of increasing modeling power based on the flow-matching paradigm over $3\text{D}$ rigid motions -- i.e. the group $\text{SE(3)}$ -- enabling accurate modeling of protein backbones. We first introduce $\text{FoldFlow-Base}$, a simulation-free approach to learning deterministic continuous-time dynamics and matching invariant target distributions on $\text{SE(3)}$. We next accelerate training by incorporating Riemannian optimal transport to create $\text{FoldFlow-OT}$, leading to the construction of both more simple and stable flows. Finally, we design $\text{FoldFlow-SFM}$ coupling both Riemannian OT and simulation-free training to learn stochastic continuous-time dynamics over $\text{SE(3)}$. Our family of $\text{FoldFlow}$ generative models offer several key advantages over previous approaches to the generative modeling of proteins: they are more stable and faster to train than diffusion-based approaches, and our models enjoy the ability to map any invariant source distribution to any invariant target distribution over $\text{SE(3)}$. Empirically, we validate our FoldFlow models on protein backbone generation of up to $300$ amino acids leading to high-quality designable, diverse, and novel samples.

On the Stability of Iterative Retraining of Generative Models on their own Data

Deep generative models have made tremendous progress in modeling complex data, often exhibiting generation quality that surpasses a typical human's ability to discern the authenticity of samples. Undeniably, a key driver of this success is enabled by the massive amounts of web-scale data consumed by these models. Due to these models' striking performance and ease of availability, the web will inevitably be increasingly populated with synthetic content. Such a fact directly implies that future iterations of generative models must contend with the reality that their training is curated from both clean data and artificially generated data from past models. In this paper, we develop a framework to rigorously study the impact of training generative models on mixed datasets (of real and synthetic data) on their stability. We first prove the stability of iterative training under the condition that the initial generative models approximate the data distribution well enough and the proportion of clean training data (w.r.t. synthetic data) is large enough. We empirically validate our theory on both synthetic and natural images by iteratively training normalizing flows and state-of-the-art diffusion models on CIFAR10 and FFHQ.

Feature Likelihood Score: Evaluating Generalization of Generative Models Using Samples

Deep generative models have demonstrated the ability to generate complex, high-dimensional, and photo-realistic data. However, a unified framework for evaluating different generative modeling families remains a challenge. Indeed, likelihood-based metrics do not apply in many cases while pure sample-based metrics such as FID fail to capture known failure modes such as overfitting on training data. In this work, we introduce the Feature Likelihood Score (FLS), a parametric sample-based score that uses density estimation to quantitatively measure the quality/diversity of generated samples while taking into account overfitting. We empirically demonstrate the ability of FLS to identify specific overfitting problem cases, even when previously proposed metrics fail. We further perform an extensive experimental evaluation on various image datasets and model classes. Our results indicate that FLS matches intuitions of previous metrics, such as FID, while providing a more holistic evaluation of generative models that highlights models whose generalization abilities are under or overappreciated. Code for computing FLS is provided at https://github.com/marcojira/fls

Riemannian Diffusion Models

Diffusion models are recent state-of-the-art methods for image generation and likelihood estimation. In this work, we generalize continuous-time diffusion models to arbitrary Riemannian manifolds and derive a variational framework for likelihood estimation. Computationally, we propose new methods for computing the Riemannian divergence which is needed in the likelihood estimation. Moreover, in generalizing the Euclidean case, we prove that maximizing this variational lower-bound is equivalent to Riemannian score matching. Empirically, we demonstrate the expressive power of Riemannian diffusion models on a wide spectrum of smooth manifolds, such as spheres, tori, hyperboloids, and orthogonal groups. Our proposed method achieves new state-of-the-art likelihoods on all benchmarks.

Equivariant Discrete Normalizing Flows

At its core, generative modeling seeks to uncover the underlying factors that give rise to observed data that can often be modelled as the natural symmetries that manifest themselves through invariances and equivariances to certain transformations laws. However, current approaches are couched in the formalism of continuous normalizing flows that require the construction of equivariant vector fields -- inhibiting their simple application to conventional higher dimensional generative modelling domains like natural images. In this paper we focus on building equivariant normalizing flows using discrete layers. We first theoretically prove the existence of an equivariant map for compact groups whose actions are on compact spaces. We further introduce two new equivariant flows: $G$-coupling Flows and $G$-Residual Flows that elevate classical Coupling and Residual Flows with equivariant maps to a prescribed group $G$. Our construction of $G$-Residual Flows are also universal, in the sense that we prove an $G$-equivariant diffeomorphism can be exactly mapped by a $G$-residual flow. Finally, we complement our theoretical insights with experiments -- for the first time -- on image datasets like CIFAR-10 and show $G$-Equivariant Discrete Normalizing flows lead to increased data efficiency, faster convergence, and improved likelihood estimates.

Neural Path Hunter: Reducing Hallucination in Dialogue Systems via Path Grounding

Dialogue systems powered by large pre-trained language models (LM) exhibit an innate ability to deliver fluent and natural-looking responses. Despite their impressive generation performance, these models can often generate factually incorrect statements impeding their widespread adoption. In this paper, we focus on the task of improving the faithfulness -- and thus reduce hallucination -- of Neural Dialogue Systems to known facts supplied by a Knowledge Graph (KG). We propose Neural Path Hunter which follows a generate-then-refine strategy whereby a generated response is amended using the k-hop subgraph of a KG. Neural Path Hunter leverages a separate token-level fact critic to identify plausible sources of hallucination followed by a refinement stage consisting of a chain of two neural LM's that retrieves correct entities by crafting a query signal that is propagated over the k-hop subgraph. Our proposed model can easily be applied to any dialogue generated responses without retraining the model. We empirically validate our proposed approach on the OpenDialKG dataset against a suite of metrics and report a relative improvement of faithfulness over GPT2 dialogue responses by 8.4%.

Online Adversarial Attacks

Adversarial attacks expose important vulnerabilities of deep learning models, yet little attention has been paid to settings where data arrives as a stream. In this paper, we formalize the online adversarial attack problem, emphasizing two key elements found in real-world use-cases: attackers must operate under partial knowledge of the target model, and the decisions made by the attacker are irrevocable since they operate on a transient data stream. We first rigorously analyze a deterministic variant of the online threat model by drawing parallels to the well-studied $k$-\textit{secretary problem} and propose \algoname, a simple yet practical algorithm yielding a provably better competitive ratio for $k=2$ over the current best single threshold algorithm. We also introduce the \textit{stochastic $k$-secretary} -- effectively reducing online blackbox attacks to a $k$-secretary problem under noise -- and prove theoretical bounds on the competitive ratios of \textit{any} online algorithms adapted to this setting. Finally, we complement our theoretical results by conducting a systematic suite of experiments on MNIST and CIFAR-10 with both vanilla and robust classifiers, revealing that, by leveraging online secretary algorithms, like \algoname, we can get an online attack success rate close to the one achieved by the optimal offline solution.

Structure Aware Negative Sampling in Knowledge Graphs

Learning low-dimensional representations for entities and relations in knowledge graphs using contrastive estimation represents a scalable and effective method for inferring connectivity patterns. A crucial aspect of contrastive learning approaches is the choice of corruption distribution that generates hard negative samples, which force the embedding model to learn discriminative representations and find critical characteristics of observed data. While earlier methods either employ too simple corruption distributions, i.e. uniform, yielding easy uninformative negatives or sophisticated adversarial distributions with challenging optimization schemes, they do not explicitly incorporate known graph structure resulting in suboptimal negatives. In this paper, we propose Structure Aware Negative Sampling (SANS), an inexpensive negative sampling strategy that utilizes the rich graph structure by selecting negative samples from a node's k-hop neighborhood. Empirically, we demonstrate that SANS finds semantically meaningful negatives and is competitive with SOTA approaches while requires no additional parameters nor difficult adversarial optimization.