arXiv subjects

Avishek Joey Bose

Publications and source records attributed to Avishek Joey Bose.

At least 37 records · Page 2Linked to original sources

arXiv2024

Metric Flow Matching for Smooth Interpolations on the Data Manifold

Matching objectives underpin the success of modern generative models and rely on constructing conditional paths that transform a source distribution into a target distribution. Despite being a fundamental building block, conditional paths have been designed principally under the assumption of Euclidean geometry, resulting in straight interpolations. However, this can be particularly restrictive for tasks such as trajectory inference, where straight paths might lie outside the data manifold, thus failing to capture the underlying dynamics giving rise to the observed marginals. In this paper, we propose Metric Flow Matching (MFM), a novel simulation-free framework for conditional flow matching where interpolants are approximate geodesics learned by minimizing the kinetic energy of a data-induced Riemannian metric. This way, the generative model matches vector fields on the data manifold, which corresponds to lower uncertainty and more meaningful interpolations. We prescribe general metrics to instantiate MFM, independent of the task, and test it on a suite of challenging problems including LiDAR navigation, unpaired image translation, and modeling cellular dynamics. We observe that MFM outperforms the Euclidean baselines, particularly achieving SOTA on single-cell trajectory prediction.

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arXiv2024

Fisher Flow Matching for Generative Modeling over Discrete Data

Generative modeling over discrete data has recently seen numerous success stories, with applications spanning language modeling, biological sequence design, and graph-structured molecular data. The predominant generative modeling paradigm for discrete data is still autoregressive, with more recent alternatives based on diffusion or flow-matching falling short of their impressive performance in continuous data settings, such as image or video generation. In this work, we introduce Fisher-Flow, a novel flow-matching model for discrete data. Fisher-Flow takes a manifestly geometric perspective by considering categorical distributions over discrete data as points residing on a statistical manifold equipped with its natural Riemannian metric: the $\textit{Fisher-Rao metric}$. As a result, we demonstrate discrete data itself can be continuously reparameterised to points on the positive orthant of the $d$-hypersphere $\mathbb{S}^d_+$, which allows us to define flows that map any source distribution to target in a principled manner by transporting mass along (closed-form) geodesics of $\mathbb{S}^d_+$. Furthermore, the learned flows in Fisher-Flow can be further bootstrapped by leveraging Riemannian optimal transport leading to improved training dynamics. We prove that the gradient flow induced by Fisher-Flow is optimal in reducing the forward KL divergence. We evaluate Fisher-Flow on an array of synthetic and diverse real-world benchmarks, including designing DNA Promoter, and DNA Enhancer sequences. Empirically, we find that Fisher-Flow improves over prior diffusion and flow-matching models on these benchmarks.

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arXiv2024

Steering Masked Discrete Diffusion Models via Discrete Denoising Posterior Prediction

Generative modeling of discrete data underlies important applications spanning text-based agents like ChatGPT to the design of the very building blocks of life in protein sequences. However, application domains need to exert control over the generated data by steering the generative process - typically via RLHF - to satisfy a specified property, reward, or affinity metric. In this paper, we study the problem of steering Masked Diffusion Models (MDMs), a recent class of discrete diffusion models that offer a compelling alternative to traditional autoregressive models. We introduce Discrete Denoising Posterior Prediction (DDPP), a novel framework that casts the task of steering pre-trained MDMs as a problem of probabilistic inference by learning to sample from a target Bayesian posterior. Our DDPP framework leads to a family of three novel objectives that are all simulation-free, and thus scalable while applying to general non-differentiable reward functions. Empirically, we instantiate DDPP by steering MDMs to perform class-conditional pixel-level image modeling, RLHF-based alignment of MDMs using text-based rewards, and finetuning protein language models to generate more diverse secondary structures and shorter proteins. We substantiate our designs via wet-lab validation, where we observe transient expression of reward-optimized protein sequences.

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arXiv2024

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.

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arXiv2024

Self-Consuming Generative Models with Curated Data Provably Optimize Human Preferences

The rapid progress in generative models has resulted in impressive leaps in generation quality, blurring the lines between synthetic and real data. Web-scale datasets are now prone to the inevitable contamination by synthetic data, directly impacting the training of future generated models. Already, some theoretical results on self-consuming generative models (a.k.a., iterative retraining) have emerged in the literature, showcasing that either model collapse or stability could be possible depending on the fraction of generated data used at each retraining step. However, in practice, synthetic data is often subject to human feedback and curated by users before being used and uploaded online. For instance, many interfaces of popular text-to-image generative models, such as Stable Diffusion or Midjourney, produce several variations of an image for a given query which can eventually be curated by the users. In this paper, we theoretically study the impact of data curation on iterated retraining of generative models and show that it can be seen as an \emph{implicit preference optimization mechanism}. However, unlike standard preference optimization, the generative model does not have access to the reward function or negative samples needed for pairwise comparisons. Moreover, our study doesn't require access to the density function, only to samples. We prove that, if the data is curated according to a reward model, then the expected reward of the iterative retraining procedure is maximized. We further provide theoretical results on the stability of the retraining loop when using a positive fraction of real data at each step. Finally, we conduct illustrative experiments on both synthetic datasets and on CIFAR10 showing that such a procedure amplifies biases of the reward model.

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arXiv2024

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 FoldFlow, a series of novel generative models of increasing modeling power based on the flow-matching paradigm over $3\mathrm{D}$ rigid motions -- i.e. the group $\text{SE}(3)$ -- enabling accurate modeling of protein backbones. We first introduce 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 FoldFlow-OT, leading to the construction of both more simple and stable flows. Finally, we design FoldFlow-SFM, coupling both Riemannian OT and simulation-free training to learn stochastic continuous-time dynamics over $\text{SE}(3)$. Our family of FoldFlow, generative models offers 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 FoldFlow, on protein backbone generation of up to $300$ amino acids leading to high-quality designable, diverse, and novel samples.

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arXiv2024

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 will be trained on both clean 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 -- from classical training on real data to self-consuming generative models trained on purely synthetic data. 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.

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arXiv2024

Feature Likelihood Divergence: Evaluating the Generalization of Generative Models Using Samples

The past few years have seen impressive progress in the development of deep generative models capable of producing high-dimensional, complex, and photo-realistic data. However, current methods for evaluating such models remain incomplete: standard likelihood-based metrics do not always apply and rarely correlate with perceptual fidelity, while sample-based metrics, such as FID, are insensitive to overfitting, i.e., inability to generalize beyond the training set. To address these limitations, we propose a new metric called the Feature Likelihood Divergence (FLD), a parametric sample-based metric that uses density estimation to provide a comprehensive trichotomic evaluation accounting for novelty (i.e., different from the training samples), fidelity, and diversity of generated samples. We empirically demonstrate the ability of FLD to identify overfitting problem cases, even when previously proposed metrics fail. We also extensively evaluate FLD on various image datasets and model classes, demonstrating its ability to match intuitions of previous metrics like FID while offering a more comprehensive evaluation of generative models. Code is available at https://github.com/marcojira/fld.

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arXiv2022

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.

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arXiv2022

Equivariant Finite Normalizing Flows

Generative modeling seeks to uncover the underlying factors that give rise to observed data that can often be modeled as the natural symmetries that manifest themselves through invariances and equivariances to certain transformation laws. However, current approaches to representing these symmetries 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 three new equivariant flows: $G$-Residual Flows, $G$-Coupling Flows, and $G$-Inverse Autoregressive Flows that elevate classical Residual, Coupling, and Inverse Autoregressive 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 demonstrative experiments -- for the first time -- on image datasets like CIFAR-10 and show $G$-Equivariant Finite Normalizing flows lead to increased data efficiency, faster convergence, and improved likelihood estimates.

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arXiv2022

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 $k$-secretary problem in theoretical computer science and propose Virtual+, a simple yet practical online algorithm. Our main theoretical result shows Virtual+ yields provably the best competitive ratio over all single-threshold algorithms for $k<5$ -- extending the previous analysis of the $k$-secretary problem. We also introduce the \textit{stochastic $k$-secretary} -- effectively reducing online blackbox transfer attacks to a $k$-secretary problem under noise -- and prove theoretical bounds on the performance of Virtual+ adapted to this setting. Finally, we complement our theoretical results by conducting experiments on MNIST, CIFAR-10, and Imagenet classifiers, revealing the necessity of online algorithms in achieving near-optimal performance and also the rich interplay between attack strategies and online attack selection, enabling simple strategies like FGSM to outperform stronger adversaries.

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arXiv2021

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 dialogue responses by 20.35% based on FeQA (Durmus et al., 2020).

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arXiv2021

Adversarial Example Games

The existence of adversarial examples capable of fooling trained neural network classifiers calls for a much better understanding of possible attacks to guide the development of safeguards against them. This includes attack methods in the challenging non-interactive blackbox setting, where adversarial attacks are generated without any access, including queries, to the target model. Prior attacks in this setting have relied mainly on algorithmic innovations derived from empirical observations (e.g., that momentum helps), lacking principled transferability guarantees. In this work, we provide a theoretical foundation for crafting transferable adversarial examples to entire hypothesis classes. We introduce Adversarial Example Games (AEG), a framework that models the crafting of adversarial examples as a min-max game between a generator of attacks and a classifier. AEG provides a new way to design adversarial examples by adversarially training a generator and a classifier from a given hypothesis class (e.g., architecture). We prove that this game has an equilibrium, and that the optimal generator is able to craft adversarial examples that can attack any classifier from the corresponding hypothesis class. We demonstrate the efficacy of AEG on the MNIST and CIFAR-10 datasets, outperforming prior state-of-the-art approaches with an average relative improvement of $29.9\%$ and $47.2\%$ against undefended and robust models (Table 2 & 3) respectively.

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arXiv2020

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.

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arXiv2020

Latent Variable Modelling with Hyperbolic Normalizing Flows

The choice of approximate posterior distributions plays a central role in stochastic variational inference (SVI). One effective solution is the use of normalizing flows \cut{defined on Euclidean spaces} to construct flexible posterior distributions. However, one key limitation of existing normalizing flows is that they are restricted to the Euclidean space and are ill-equipped to model data with an underlying hierarchical structure. To address this fundamental limitation, we present the first extension of normalizing flows to hyperbolic spaces. We first elevate normalizing flows to hyperbolic spaces using coupling transforms defined on the tangent bundle, termed Tangent Coupling ($\mathcal{TC}$). We further introduce Wrapped Hyperboloid Coupling ($\mathcal{W}\mathbb{H}C$), a fully invertible and learnable transformation that explicitly utilizes the geometric structure of hyperbolic spaces, allowing for expressive posteriors while being efficient to sample from. We demonstrate the efficacy of our novel normalizing flow over hyperbolic VAEs and Euclidean normalizing flows. Our approach achieves improved performance on density estimation, as well as reconstruction of real-world graph data, which exhibit a hierarchical structure. Finally, we show that our approach can be used to power a generative model over hierarchical data using hyperbolic latent variables.

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arXiv2020

Meta-Graph: Few Shot Link Prediction via Meta Learning

We consider the task of few shot link prediction on graphs. The goal is to learn from a distribution over graphs so that a model is able to quickly infer missing edges in a new graph after a small amount of training. We show that current link prediction methods are generally ill-equipped to handle this task. They cannot effectively transfer learned knowledge from one graph to another and are unable to effectively learn from sparse samples of edges. To address this challenge, we introduce a new gradient-based meta learning framework, Meta-Graph. Our framework leverages higher-order gradients along with a learned graph signature function that conditionally generates a graph neural network initialization. Using a novel set of few shot link prediction benchmarks, we show that Meta-Graph can learn to quickly adapt to a new graph using only a small sample of true edges, enabling not only fast adaptation but also improved results at convergence.

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arXiv2020

Generalizable Adversarial Attacks with Latent Variable Perturbation Modelling

Adversarial attacks on deep neural networks traditionally rely on a constrained optimization paradigm, where an optimization procedure is used to obtain a single adversarial perturbation for a given input example. In this work we frame the problem as learning a distribution of adversarial perturbations, enabling us to generate diverse adversarial distributions given an unperturbed input. We show that this framework is domain-agnostic in that the same framework can be employed to attack different input domains with minimal modification. Across three diverse domains---images, text, and graphs---our approach generates whitebox attacks with success rates that are competitive with or superior to existing approaches, with a new state-of-the-art achieved in the graph domain. Finally, we demonstrate that our framework can efficiently generate a diverse set of attacks for a single given input, and is even capable of attacking \textit{unseen} test instances in a zero-shot manner, exhibiting attack generalization.

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arXiv2019

Compositional Fairness Constraints for Graph Embeddings

Learning high-quality node embeddings is a key building block for machine learning models that operate on graph data, such as social networks and recommender systems. However, existing graph embedding techniques are unable to cope with fairness constraints, e.g., ensuring that the learned representations do not correlate with certain attributes, such as age or gender. Here, we introduce an adversarial framework to enforce fairness constraints on graph embeddings. Our approach is compositional---meaning that it can flexibly accommodate different combinations of fairness constraints during inference. For instance, in the context of social recommendations, our framework would allow one user to request that their recommendations are invariant to both their age and gender, while also allowing another user to request invariance to just their age. Experiments on standard knowledge graph and recommender system benchmarks highlight the utility of our proposed framework.

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