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Dec 12

All-atom Diffusion Transformers: Unified generative modelling of molecules and materials

Diffusion models are the standard toolkit for generative modelling of 3D atomic systems. However, for different types of atomic systems - such as molecules and materials - the generative processes are usually highly specific to the target system despite the underlying physics being the same. We introduce the All-atom Diffusion Transformer (ADiT), a unified latent diffusion framework for jointly generating both periodic materials and non-periodic molecular systems using the same model: (1) An autoencoder maps a unified, all-atom representations of molecules and materials to a shared latent embedding space; and (2) A diffusion model is trained to generate new latent embeddings that the autoencoder can decode to sample new molecules or materials. Experiments on QM9 and MP20 datasets demonstrate that jointly trained ADiT generates realistic and valid molecules as well as materials, exceeding state-of-the-art results from molecule and crystal-specific models. ADiT uses standard Transformers for both the autoencoder and diffusion model, resulting in significant speedups during training and inference compared to equivariant diffusion models. Scaling ADiT up to half a billion parameters predictably improves performance, representing a step towards broadly generalizable foundation models for generative chemistry. Open source code: https://github.com/facebookresearch/all-atom-diffusion-transformer

  • 7 authors
·
Mar 5

DiffRenderGAN: Addressing Training Data Scarcity in Deep Segmentation Networks for Quantitative Nanomaterial Analysis through Differentiable Rendering and Generative Modelling

Nanomaterials exhibit distinctive properties governed by parameters such as size, shape, and surface characteristics, which critically influence their applications and interactions across technological, biological, and environmental contexts. Accurate quantification and understanding of these materials are essential for advancing research and innovation. In this regard, deep learning segmentation networks have emerged as powerful tools that enable automated insights and replace subjective methods with precise quantitative analysis. However, their efficacy depends on representative annotated datasets, which are challenging to obtain due to the costly imaging of nanoparticles and the labor-intensive nature of manual annotations. To overcome these limitations, we introduce DiffRenderGAN, a novel generative model designed to produce annotated synthetic data. By integrating a differentiable renderer into a Generative Adversarial Network (GAN) framework, DiffRenderGAN optimizes textural rendering parameters to generate realistic, annotated nanoparticle images from non-annotated real microscopy images. This approach reduces the need for manual intervention and enhances segmentation performance compared to existing synthetic data methods by generating diverse and realistic data. Tested on multiple ion and electron microscopy cases, including titanium dioxide (TiO_2), silicon dioxide (SiO_2)), and silver nanowires (AgNW), DiffRenderGAN bridges the gap between synthetic and real data, advancing the quantification and understanding of complex nanomaterial systems.

  • 14 authors
·
Feb 13

Antagonising explanation and revealing bias directly through sequencing and multimodal inference

Deep generative models produce data according to a learned representation, e.g. diffusion models, through a process of approximation computing possible samples. Approximation can be understood as reconstruction and the large datasets used to train models as sets of records in which we represent the physical world with some data structure (photographs, audio recordings, manuscripts). During the process of reconstruction, e.g., image frames develop each timestep towards a textual input description. While moving forward in time, frame sets are shaped according to learned bias and their production, we argue here, can be considered as going back in time; not by inspiration on the backward diffusion process but acknowledging culture is specifically marked in the records. Futures of generative modelling, namely in film and audiovisual arts, can benefit by dealing with diffusion systems as a process to compute the future by inevitably being tied to the past, if acknowledging the records as to capture fields of view at a specific time, and to correlate with our own finite memory ideals. Models generating new data distributions can target video production as signal processors and by developing sequences through timelines we ourselves also go back to decade-old algorithmic and multi-track methodologies revealing the actual predictive failure of contemporary approaches to synthesis in moving image, both as relevant to composition and not explanatory.

  • 3 authors
·
Aug 25, 2023

A Closer Look at Fourier Spectrum Discrepancies for CNN-generated Images Detection

CNN-based generative modelling has evolved to produce synthetic images indistinguishable from real images in the RGB pixel space. Recent works have observed that CNN-generated images share a systematic shortcoming in replicating high frequency Fourier spectrum decay attributes. Furthermore, these works have successfully exploited this systematic shortcoming to detect CNN-generated images reporting up to 99% accuracy across multiple state-of-the-art GAN models. In this work, we investigate the validity of assertions claiming that CNN-generated images are unable to achieve high frequency spectral decay consistency. We meticulously construct a counterexample space of high frequency spectral decay consistent CNN-generated images emerging from our handcrafted experiments using DCGAN, LSGAN, WGAN-GP and StarGAN, where we empirically show that this frequency discrepancy can be avoided by a minor architecture change in the last upsampling operation. We subsequently use images from this counterexample space to successfully bypass the recently proposed forensics detector which leverages on high frequency Fourier spectrum decay attributes for CNN-generated image detection. Through this study, we show that high frequency Fourier spectrum decay discrepancies are not inherent characteristics for existing CNN-based generative models--contrary to the belief of some existing work--, and such features are not robust to perform synthetic image detection. Our results prompt re-thinking of using high frequency Fourier spectrum decay attributes for CNN-generated image detection. Code and models are available at https://keshik6.github.io/Fourier-Discrepancies-CNN-Detection/

  • 3 authors
·
Mar 31, 2021

How Well Does Your Tabular Generator Learn the Structure of Tabular Data?

Heterogeneous tabular data poses unique challenges in generative modelling due to its fundamentally different underlying data structure compared to homogeneous modalities, such as images and text. Although previous research has sought to adapt the successes of generative modelling in homogeneous modalities to the tabular domain, defining an effective generator for tabular data remains an open problem. One major reason is that the evaluation criteria inherited from other modalities often fail to adequately assess whether tabular generative models effectively capture or utilise the unique structural information encoded in tabular data. In this paper, we carefully examine the limitations of the prevailing evaluation framework and introduce TabStruct, a novel evaluation benchmark that positions structural fidelity as a core evaluation dimension. Specifically, TabStruct evaluates the alignment of causal structures in real and synthetic data, providing a direct measure of how effectively tabular generative models learn the structure of tabular data. Through extensive experiments using generators from eight categories on seven datasets with expert-validated causal graphical structures, we show that structural fidelity offers a task-independent, domain-agnostic evaluation dimension. Our findings highlight the importance of tabular data structure and offer practical guidance for developing more effective and robust tabular generative models. Code is available at https://github.com/SilenceX12138/TabStruct.

  • 3 authors
·
Mar 12

Label-Only Model Inversion Attacks via Knowledge Transfer

In a model inversion (MI) attack, an adversary abuses access to a machine learning (ML) model to infer and reconstruct private training data. Remarkable progress has been made in the white-box and black-box setups, where the adversary has access to the complete model or the model's soft output respectively. However, there is very limited study in the most challenging but practically important setup: Label-only MI attacks, where the adversary only has access to the model's predicted label (hard label) without confidence scores nor any other model information. In this work, we propose LOKT, a novel approach for label-only MI attacks. Our idea is based on transfer of knowledge from the opaque target model to surrogate models. Subsequently, using these surrogate models, our approach can harness advanced white-box attacks. We propose knowledge transfer based on generative modelling, and introduce a new model, Target model-assisted ACGAN (T-ACGAN), for effective knowledge transfer. Our method casts the challenging label-only MI into the more tractable white-box setup. We provide analysis to support that surrogate models based on our approach serve as effective proxies for the target model for MI. Our experiments show that our method significantly outperforms existing SOTA Label-only MI attack by more than 15% across all MI benchmarks. Furthermore, our method compares favorably in terms of query budget. Our study highlights rising privacy threats for ML models even when minimal information (i.e., hard labels) is exposed. Our study highlights rising privacy threats for ML models even when minimal information (i.e., hard labels) is exposed. Our code, demo, models and reconstructed data are available at our project page: https://ngoc-nguyen-0.github.io/lokt/

  • 4 authors
·
Oct 30, 2023

Closing the ODE-SDE gap in score-based diffusion models through the Fokker-Planck equation

Score-based diffusion models have emerged as one of the most promising frameworks for deep generative modelling, due to their state-of-the art performance in many generation tasks while relying on mathematical foundations such as stochastic differential equations (SDEs) and ordinary differential equations (ODEs). Empirically, it has been reported that ODE based samples are inferior to SDE based samples. In this paper we rigorously describe the range of dynamics and approximations that arise when training score-based diffusion models, including the true SDE dynamics, the neural approximations, the various approximate particle dynamics that result, as well as their associated Fokker--Planck equations and the neural network approximations of these Fokker--Planck equations. We systematically analyse the difference between the ODE and SDE dynamics of score-based diffusion models, and link it to an associated Fokker--Planck equation. We derive a theoretical upper bound on the Wasserstein 2-distance between the ODE- and SDE-induced distributions in terms of a Fokker--Planck residual. We also show numerically that conventional score-based diffusion models can exhibit significant differences between ODE- and SDE-induced distributions which we demonstrate using explicit comparisons. Moreover, we show numerically that reducing the Fokker--Planck residual by adding it as an additional regularisation term leads to closing the gap between ODE- and SDE-induced distributions. Our experiments suggest that this regularisation can improve the distribution generated by the ODE, however that this can come at the cost of degraded SDE sample quality.

  • 5 authors
·
Nov 27, 2023

Ghost on the Shell: An Expressive Representation of General 3D Shapes

The creation of photorealistic virtual worlds requires the accurate modeling of 3D surface geometry for a wide range of objects. For this, meshes are appealing since they 1) enable fast physics-based rendering with realistic material and lighting, 2) support physical simulation, and 3) are memory-efficient for modern graphics pipelines. Recent work on reconstructing and statistically modeling 3D shape, however, has critiqued meshes as being topologically inflexible. To capture a wide range of object shapes, any 3D representation must be able to model solid, watertight, shapes as well as thin, open, surfaces. Recent work has focused on the former, and methods for reconstructing open surfaces do not support fast reconstruction with material and lighting or unconditional generative modelling. Inspired by the observation that open surfaces can be seen as islands floating on watertight surfaces, we parameterize open surfaces by defining a manifold signed distance field on watertight templates. With this parameterization, we further develop a grid-based and differentiable representation that parameterizes both watertight and non-watertight meshes of arbitrary topology. Our new representation, called Ghost-on-the-Shell (G-Shell), enables two important applications: differentiable rasterization-based reconstruction from multiview images and generative modelling of non-watertight meshes. We empirically demonstrate that G-Shell achieves state-of-the-art performance on non-watertight mesh reconstruction and generation tasks, while also performing effectively for watertight meshes.

  • 7 authors
·
Oct 23, 2023

Future Token Prediction -- Causal Language Modelling with Per-Token Semantic State Vector for Multi-Token Prediction

Causal decoder-only transformer models used for generative language modelling, such as Generative Pre-trained Transformers (GPT), are trained to predict the next token in a sequence based only on its previous tokens. Despite this simple training objective, they have proved to be powerful AI tools. However, only predicting the next token results in top layer embedding vectors that are highly token-focused. There may be benefits in generating embedding vectors at each token position that better capture the overall meaning of longer sequences of future text. Recent studies matching brain scans with deep language models suggest that humans also predict upcoming words when listening or reading but consider multiple future tokens rather than just one. This research investigates a new pretraining method called Future Token Prediction (FTP). In FTP, a large transformer encoder generates top layer embedding vectors for each token position, which, instead of being passed to a language head, are linearly and expansively projected to a pseudo-sequence, which is cross attended to by a small transformer decoder to predict the next N tokens forward from that position in the sequence. The top layer embedding vectors from FTP models exhibit distinct properties compared to those from standard GPT models, varying smoothly along a text sequence as measured by cosine similarity between adjacent tokens. Text generated by FTP models show improved topic coherence compared to standard GPT-like models trained with the same prediction perplexity for the next single token. The vectors are shown to better represent the topic of text based on the results of text classification examples. On a toy, but complex, coding problem, FTP networks produce significantly better results than GPT networks.

  • 1 authors
·
Oct 23, 2024

Zero-shot spatial layout conditioning for text-to-image diffusion models

Large-scale text-to-image diffusion models have significantly improved the state of the art in generative image modelling and allow for an intuitive and powerful user interface to drive the image generation process. Expressing spatial constraints, e.g. to position specific objects in particular locations, is cumbersome using text; and current text-based image generation models are not able to accurately follow such instructions. In this paper we consider image generation from text associated with segments on the image canvas, which combines an intuitive natural language interface with precise spatial control over the generated content. We propose ZestGuide, a zero-shot segmentation guidance approach that can be plugged into pre-trained text-to-image diffusion models, and does not require any additional training. It leverages implicit segmentation maps that can be extracted from cross-attention layers, and uses them to align the generation with input masks. Our experimental results combine high image quality with accurate alignment of generated content with input segmentations, and improve over prior work both quantitatively and qualitatively, including methods that require training on images with corresponding segmentations. Compared to Paint with Words, the previous state-of-the art in image generation with zero-shot segmentation conditioning, we improve by 5 to 10 mIoU points on the COCO dataset with similar FID scores.

  • 5 authors
·
Jun 23, 2023 1

Generative Point Tracking with Flow Matching

Tracking a point through a video can be a challenging task due to uncertainty arising from visual obfuscations, such as appearance changes and occlusions. Although current state-of-the-art discriminative models excel in regressing long-term point trajectory estimates -- even through occlusions -- they are limited to regressing to a mean (or mode) in the presence of uncertainty, and fail to capture multi-modality. To overcome this limitation, we introduce Generative Point Tracker (GenPT), a generative framework for modelling multi-modal trajectories. GenPT is trained with a novel flow matching formulation that combines the iterative refinement of discriminative trackers, a window-dependent prior for cross-window consistency, and a variance schedule tuned specifically for point coordinates. We show how our model's generative capabilities can be leveraged to improve point trajectory estimates by utilizing a best-first search strategy on generated samples during inference, guided by the model's own confidence of its predictions. Empirically, we evaluate GenPT against the current state of the art on the standard PointOdyssey, Dynamic Replica, and TAP-Vid benchmarks. Further, we introduce a TAP-Vid variant with additional occlusions to assess occluded point tracking performance and highlight our model's ability to capture multi-modality. GenPT is capable of capturing the multi-modality in point trajectories, which translates to state-of-the-art tracking accuracy on occluded points, while maintaining competitive tracking accuracy on visible points compared to extant discriminative point trackers.

  • 5 authors
·
Oct 23

It's All in The [MASK]: Simple Instruction-Tuning Enables BERT-like Masked Language Models As Generative Classifiers

While encoder-only models such as BERT and ModernBERT are ubiquitous in real-world NLP applications, their conventional reliance on task-specific classification heads can limit their applicability compared to decoder-based large language models (LLMs). In this work, we introduce ModernBERT-Large-Instruct, a 0.4B-parameter encoder model that leverages its masked language modelling (MLM) head for generative classification. Our approach employs an intentionally simple training loop and inference mechanism that requires no heavy pre-processing, heavily engineered prompting, or architectural modifications. ModernBERT-Large-Instruct exhibits strong zero-shot performance on both classification and knowledge-based tasks, outperforming similarly sized LLMs on MMLU and achieving 93% of Llama3-1B's MMLU performance with 60% less parameters. We also demonstrate that, when fine-tuned, the generative approach using the MLM head matches or even surpasses traditional classification-head methods across diverse NLU tasks.This capability emerges specifically in models trained on contemporary, diverse data mixes, with models trained on lower volume, less-diverse data yielding considerably weaker performance. Although preliminary, these results demonstrate the potential of using the original generative masked language modelling head over traditional task-specific heads for downstream tasks. Our work suggests that further exploration into this area is warranted, highlighting many avenues for future improvements.

  • 3 authors
·
Feb 6

REPA Works Until It Doesn't: Early-Stopped, Holistic Alignment Supercharges Diffusion Training

Diffusion Transformers (DiTs) deliver state-of-the-art image quality, yet their training remains notoriously slow. A recent remedy -- representation alignment (REPA) that matches DiT hidden features to those of a non-generative teacher (e.g. DINO) -- dramatically accelerates the early epochs but plateaus or even degrades performance later. We trace this failure to a capacity mismatch: once the generative student begins modelling the joint data distribution, the teacher's lower-dimensional embeddings and attention patterns become a straitjacket rather than a guide. We then introduce HASTE (Holistic Alignment with Stage-wise Termination for Efficient training), a two-phase schedule that keeps the help and drops the hindrance. Phase I applies a holistic alignment loss that simultaneously distills attention maps (relational priors) and feature projections (semantic anchors) from the teacher into mid-level layers of the DiT, yielding rapid convergence. Phase II then performs one-shot termination that deactivates the alignment loss, once a simple trigger such as a fixed iteration is hit, freeing the DiT to focus on denoising and exploit its generative capacity. HASTE speeds up training of diverse DiTs without architecture changes. On ImageNet 256X256, it reaches the vanilla SiT-XL/2 baseline FID in 50 epochs and matches REPA's best FID in 500 epochs, amounting to a 28X reduction in optimization steps. HASTE also improves text-to-image DiTs on MS-COCO, demonstrating to be a simple yet principled recipe for efficient diffusion training across various tasks. Our code is available at https://github.com/NUS-HPC-AI-Lab/HASTE .

  • 12 authors
·
May 22

Foresight -- Generative Pretrained Transformer (GPT) for Modelling of Patient Timelines using EHRs

Background: Electronic Health Records hold detailed longitudinal information about each patient's health status and general clinical history, a large portion of which is stored within the unstructured text. Existing approaches focus mostly on structured data and a subset of single-domain outcomes. We explore how temporal modelling of patients from free text and structured data, using deep generative transformers can be used to forecast a wide range of future disorders, substances, procedures or findings. Methods: We present Foresight, a novel transformer-based pipeline that uses named entity recognition and linking tools to convert document text into structured, coded concepts, followed by providing probabilistic forecasts for future medical events such as disorders, substances, procedures and findings. We processed the entire free-text portion from three different hospital datasets totalling 811336 patients covering both physical and mental health. Findings: On tests in two UK hospitals (King's College Hospital, South London and Maudsley) and the US MIMIC-III dataset precision@10 0.68, 0.76 and 0.88 was achieved for forecasting the next disorder in a patient timeline, while precision@10 of 0.80, 0.81 and 0.91 was achieved for forecasting the next biomedical concept. Foresight was also validated on 34 synthetic patient timelines by five clinicians and achieved relevancy of 97% for the top forecasted candidate disorder. As a generative model, it can forecast follow-on biomedical concepts for as many steps as required. Interpretation: Foresight is a general-purpose model for biomedical concept modelling that can be used for real-world risk forecasting, virtual trials and clinical research to study the progression of disorders, simulate interventions and counterfactuals, and educational purposes.

  • 12 authors
·
Dec 13, 2022

GPTQ: Accurate Post-Training Quantization for Generative Pre-trained Transformers

Generative Pre-trained Transformer models, known as GPT or OPT, set themselves apart through breakthrough performance across complex language modelling tasks, but also by their extremely high computational and storage costs. Specifically, due to their massive size, even inference for large, highly-accurate GPT models may require multiple performant GPUs, which limits the usability of such models. While there is emerging work on relieving this pressure via model compression, the applicability and performance of existing compression techniques is limited by the scale and complexity of GPT models. In this paper, we address this challenge, and propose GPTQ, a new one-shot weight quantization method based on approximate second-order information, that is both highly-accurate and highly-efficient. Specifically, GPTQ can quantize GPT models with 175 billion parameters in approximately four GPU hours, reducing the bitwidth down to 3 or 4 bits per weight, with negligible accuracy degradation relative to the uncompressed baseline. Our method more than doubles the compression gains relative to previously-proposed one-shot quantization methods, preserving accuracy, allowing us for the first time to execute an 175 billion-parameter model inside a single GPU for generative inference. Moreover, we also show that our method can still provide reasonable accuracy in the extreme quantization regime, in which weights are quantized to 2-bit or even ternary quantization levels. We show experimentally that these improvements can be leveraged for end-to-end inference speedups over FP16, of around 3.25x when using high-end GPUs (NVIDIA A100) and 4.5x when using more cost-effective ones (NVIDIA A6000). The implementation is available at https://github.com/IST-DASLab/gptq.

  • 4 authors
·
Oct 31, 2022

Quantifying Bias in Text-to-Image Generative Models

Bias in text-to-image (T2I) models can propagate unfair social representations and may be used to aggressively market ideas or push controversial agendas. Existing T2I model bias evaluation methods only focus on social biases. We look beyond that and instead propose an evaluation methodology to quantify general biases in T2I generative models, without any preconceived notions. We assess four state-of-the-art T2I models and compare their baseline bias characteristics to their respective variants (two for each), where certain biases have been intentionally induced. We propose three evaluation metrics to assess model biases including: (i) Distribution bias, (ii) Jaccard hallucination and (iii) Generative miss-rate. We conduct two evaluation studies, modelling biases under general, and task-oriented conditions, using a marketing scenario as the domain for the latter. We also quantify social biases to compare our findings to related works. Finally, our methodology is transferred to evaluate captioned-image datasets and measure their bias. Our approach is objective, domain-agnostic and consistently measures different forms of T2I model biases. We have developed a web application and practical implementation of what has been proposed in this work, which is at https://huggingface.co/spaces/JVice/try-before-you-bias. A video series with demonstrations is available at https://www.youtube.com/channel/UCk-0xyUyT0MSd_hkp4jQt1Q

  • 4 authors
·
Dec 20, 2023

Chaos as an interpretable benchmark for forecasting and data-driven modelling

The striking fractal geometry of strange attractors underscores the generative nature of chaos: like probability distributions, chaotic systems can be repeatedly measured to produce arbitrarily-detailed information about the underlying attractor. Chaotic systems thus pose a unique challenge to modern statistical learning techniques, while retaining quantifiable mathematical properties that make them controllable and interpretable as benchmarks. Here, we present a growing database currently comprising 131 known chaotic dynamical systems spanning fields such as astrophysics, climatology, and biochemistry. Each system is paired with precomputed multivariate and univariate time series. Our dataset has comparable scale to existing static time series databases; however, our systems can be re-integrated to produce additional datasets of arbitrary length and granularity. Our dataset is annotated with known mathematical properties of each system, and we perform feature analysis to broadly categorize the diverse dynamics present across the collection. Chaotic systems inherently challenge forecasting models, and across extensive benchmarks we correlate forecasting performance with the degree of chaos present. We also exploit the unique generative properties of our dataset in several proof-of-concept experiments: surrogate transfer learning to improve time series classification, importance sampling to accelerate model training, and benchmarking symbolic regression algorithms.

  • 1 authors
·
Oct 11, 2021

Unifying Molecular and Textual Representations via Multi-task Language Modelling

The recent advances in neural language models have also been successfully applied to the field of chemistry, offering generative solutions for classical problems in molecular design and synthesis planning. These new methods have the potential to optimize laboratory operations and fuel a new era of data-driven automation in scientific discovery. However, specialized models are still typically required for each task, leading to the need for problem-specific fine-tuning and neglecting task interrelations. The main obstacle in this field is the lack of a unified representation between natural language and chemical representations, complicating and limiting human-machine interaction. Here, we propose a multi-domain, multi-task language model to solve a wide range of tasks in both the chemical and natural language domains. By leveraging multi-task learning, our model can handle chemical and natural language concurrently, without requiring expensive pre-training on single domains or task-specific models. Interestingly, sharing weights across domains remarkably improves our model when benchmarked against state-of-the-art baselines on single-domain and cross-domain tasks. In particular, sharing information across domains and tasks gives rise to large improvements in cross-domain tasks, the magnitude of which increase with scale, as measured by more than a dozen of relevant metrics. Our work suggests that such models can robustly and efficiently accelerate discovery in physical sciences by superseding problem-specific fine-tuning and enhancing human-model interactions.

  • 6 authors
·
Jan 29, 2023

MarS: a Financial Market Simulation Engine Powered by Generative Foundation Model

Generative models aim to simulate realistic effects of various actions across different contexts, from text generation to visual effects. Despite significant efforts to build real-world simulators, the application of generative models to virtual worlds, like financial markets, remains under-explored. In financial markets, generative models can simulate complex market effects of participants with various behaviors, enabling interaction under different market conditions, and training strategies without financial risk. This simulation relies on the finest structured data in financial market like orders thus building the finest realistic simulation. We propose Large Market Model (LMM), an order-level generative foundation model, for financial market simulation, akin to language modeling in the digital world. Our financial Market Simulation engine (MarS), powered by LMM, addresses the domain-specific need for realistic, interactive and controllable order generation. Key observations include LMM's strong scalability across data size and model complexity, and MarS's robust and practicable realism in controlled generation with market impact. We showcase MarS as a forecast tool, detection system, analysis platform, and agent training environment, thus demonstrating MarS's "paradigm shift" potential for a variety of financial applications. We release the code of MarS at https://github.com/microsoft/MarS/.

  • 7 authors
·
Sep 4, 2024 1

You Only Submit One Image to Find the Most Suitable Generative Model

Deep generative models have achieved promising results in image generation, and various generative model hubs, e.g., Hugging Face and Civitai, have been developed that enable model developers to upload models and users to download models. However, these model hubs lack advanced model management and identification mechanisms, resulting in users only searching for models through text matching, download sorting, etc., making it difficult to efficiently find the model that best meets user requirements. In this paper, we propose a novel setting called Generative Model Identification (GMI), which aims to enable the user to identify the most appropriate generative model(s) for the user's requirements from a large number of candidate models efficiently. To our best knowledge, it has not been studied yet. In this paper, we introduce a comprehensive solution consisting of three pivotal modules: a weighted Reduced Kernel Mean Embedding (RKME) framework for capturing the generated image distribution and the relationship between images and prompts, a pre-trained vision-language model aimed at addressing dimensionality challenges, and an image interrogator designed to tackle cross-modality issues. Extensive empirical results demonstrate the proposal is both efficient and effective. For example, users only need to submit a single example image to describe their requirements, and the model platform can achieve an average top-4 identification accuracy of more than 80%.

  • 4 authors
·
Dec 16, 2024

Semi-Parametric Neural Image Synthesis

Novel architectures have recently improved generative image synthesis leading to excellent visual quality in various tasks. Much of this success is due to the scalability of these architectures and hence caused by a dramatic increase in model complexity and in the computational resources invested in training these models. Our work questions the underlying paradigm of compressing large training data into ever growing parametric representations. We rather present an orthogonal, semi-parametric approach. We complement comparably small diffusion or autoregressive models with a separate image database and a retrieval strategy. During training we retrieve a set of nearest neighbors from this external database for each training instance and condition the generative model on these informative samples. While the retrieval approach is providing the (local) content, the model is focusing on learning the composition of scenes based on this content. As demonstrated by our experiments, simply swapping the database for one with different contents transfers a trained model post-hoc to a novel domain. The evaluation shows competitive performance on tasks which the generative model has not been trained on, such as class-conditional synthesis, zero-shot stylization or text-to-image synthesis without requiring paired text-image data. With negligible memory and computational overhead for the external database and retrieval we can significantly reduce the parameter count of the generative model and still outperform the state-of-the-art.

  • 5 authors
·
Apr 25, 2022

A Mutual Information Perspective on Multiple Latent Variable Generative Models for Positive View Generation

In image generation, Multiple Latent Variable Generative Models (MLVGMs) employ multiple latent variables to gradually shape the final images, from global characteristics to finer and local details (e.g., StyleGAN, NVAE), emerging as powerful tools for diverse applications. Yet their generative dynamics remain only empirically observed, without a systematic understanding of each latent variable's impact. In this work, we propose a novel framework that quantifies the contribution of each latent variable using Mutual Information (MI) as a metric. Our analysis reveals that current MLVGMs often underutilize some latent variables, and provides actionable insights for their use in downstream applications. With this foundation, we introduce a method for generating synthetic data for Self-Supervised Contrastive Representation Learning (SSCRL). By leveraging the hierarchical and disentangled variables of MLVGMs, our approach produces diverse and semantically meaningful views without the need for real image data. Additionally, we introduce a Continuous Sampling (CS) strategy, where the generator dynamically creates new samples during SSCRL training, greatly increasing data variability. Our comprehensive experiments demonstrate the effectiveness of these contributions, showing that MLVGMs' generated views compete on par with or even surpass views generated from real data. This work establishes a principled approach to understanding and exploiting MLVGMs, advancing both generative modeling and self-supervised learning. Code and pre-trained models at: https://github.com/SerezD/mi_ml_gen.

  • 5 authors
·
Jan 23

On Neural Differential Equations

The conjoining of dynamical systems and deep learning has become a topic of great interest. In particular, neural differential equations (NDEs) demonstrate that neural networks and differential equation are two sides of the same coin. Traditional parameterised differential equations are a special case. Many popular neural network architectures, such as residual networks and recurrent networks, are discretisations. NDEs are suitable for tackling generative problems, dynamical systems, and time series (particularly in physics, finance, ...) and are thus of interest to both modern machine learning and traditional mathematical modelling. NDEs offer high-capacity function approximation, strong priors on model space, the ability to handle irregular data, memory efficiency, and a wealth of available theory on both sides. This doctoral thesis provides an in-depth survey of the field. Topics include: neural ordinary differential equations (e.g. for hybrid neural/mechanistic modelling of physical systems); neural controlled differential equations (e.g. for learning functions of irregular time series); and neural stochastic differential equations (e.g. to produce generative models capable of representing complex stochastic dynamics, or sampling from complex high-dimensional distributions). Further topics include: numerical methods for NDEs (e.g. reversible differential equations solvers, backpropagation through differential equations, Brownian reconstruction); symbolic regression for dynamical systems (e.g. via regularised evolution); and deep implicit models (e.g. deep equilibrium models, differentiable optimisation). We anticipate this thesis will be of interest to anyone interested in the marriage of deep learning with dynamical systems, and hope it will provide a useful reference for the current state of the art.

  • 1 authors
·
Feb 4, 2022

FrameBridge: Improving Image-to-Video Generation with Bridge Models

Image-to-video (I2V) generation is gaining increasing attention with its wide application in video synthesis. Recently, diffusion-based I2V models have achieved remarkable progress given their novel design on network architecture, cascaded framework, and motion representation. However, restricted by their noise-to-data generation process, diffusion-based methods inevitably suffer the difficulty to generate video samples with both appearance consistency and temporal coherence from an uninformative Gaussian noise, which may limit their synthesis quality. In this work, we present FrameBridge, taking the given static image as the prior of video target and establishing a tractable bridge model between them. By formulating I2V synthesis as a frames-to-frames generation task and modelling it with a data-to-data process, we fully exploit the information in input image and facilitate the generative model to learn the image animation process. In two popular settings of training I2V models, namely fine-tuning a pre-trained text-to-video (T2V) model or training from scratch, we further propose two techniques, SNR-Aligned Fine-tuning (SAF) and neural prior, which improve the fine-tuning efficiency of diffusion-based T2V models to FrameBridge and the synthesis quality of bridge-based I2V models respectively. Experiments conducted on WebVid-2M and UCF-101 demonstrate that: (1) our FrameBridge achieves superior I2V quality in comparison with the diffusion counterpart (zero-shot FVD 83 vs. 176 on MSR-VTT and non-zero-shot FVD 122 vs. 171 on UCF-101); (2) our proposed SAF and neural prior effectively enhance the ability of bridge-based I2V models in the scenarios of fine-tuning and training from scratch. Demo samples can be visited at: https://framebridge-demo.github.io/.

  • 5 authors
·
Oct 20, 2024

RAVE: A variational autoencoder for fast and high-quality neural audio synthesis

Deep generative models applied to audio have improved by a large margin the state-of-the-art in many speech and music related tasks. However, as raw waveform modelling remains an inherently difficult task, audio generative models are either computationally intensive, rely on low sampling rates, are complicated to control or restrict the nature of possible signals. Among those models, Variational AutoEncoders (VAE) give control over the generation by exposing latent variables, although they usually suffer from low synthesis quality. In this paper, we introduce a Realtime Audio Variational autoEncoder (RAVE) allowing both fast and high-quality audio waveform synthesis. We introduce a novel two-stage training procedure, namely representation learning and adversarial fine-tuning. We show that using a post-training analysis of the latent space allows a direct control between the reconstruction fidelity and the representation compactness. By leveraging a multi-band decomposition of the raw waveform, we show that our model is the first able to generate 48kHz audio signals, while simultaneously running 20 times faster than real-time on a standard laptop CPU. We evaluate synthesis quality using both quantitative and qualitative subjective experiments and show the superiority of our approach compared to existing models. Finally, we present applications of our model for timbre transfer and signal compression. All of our source code and audio examples are publicly available.

  • 2 authors
·
Nov 9, 2021

Disentangling Shape and Pose for Object-Centric Deep Active Inference Models

Active inference is a first principles approach for understanding the brain in particular, and sentient agents in general, with the single imperative of minimizing free energy. As such, it provides a computational account for modelling artificial intelligent agents, by defining the agent's generative model and inferring the model parameters, actions and hidden state beliefs. However, the exact specification of the generative model and the hidden state space structure is left to the experimenter, whose design choices influence the resulting behaviour of the agent. Recently, deep learning methods have been proposed to learn a hidden state space structure purely from data, alleviating the experimenter from this tedious design task, but resulting in an entangled, non-interpreteable state space. In this paper, we hypothesize that such a learnt, entangled state space does not necessarily yield the best model in terms of free energy, and that enforcing different factors in the state space can yield a lower model complexity. In particular, we consider the problem of 3D object representation, and focus on different instances of the ShapeNet dataset. We propose a model that factorizes object shape, pose and category, while still learning a representation for each factor using a deep neural network. We show that models, with best disentanglement properties, perform best when adopted by an active agent in reaching preferred observations.

  • 5 authors
·
Sep 16, 2022

TabEBM: A Tabular Data Augmentation Method with Distinct Class-Specific Energy-Based Models

Data collection is often difficult in critical fields such as medicine, physics, and chemistry. As a result, classification methods usually perform poorly with these small datasets, leading to weak predictive performance. Increasing the training set with additional synthetic data, similar to data augmentation in images, is commonly believed to improve downstream classification performance. However, current tabular generative methods that learn either the joint distribution p(x, y) or the class-conditional distribution p(x mid y) often overfit on small datasets, resulting in poor-quality synthetic data, usually worsening classification performance compared to using real data alone. To solve these challenges, we introduce TabEBM, a novel class-conditional generative method using Energy-Based Models (EBMs). Unlike existing methods that use a shared model to approximate all class-conditional densities, our key innovation is to create distinct EBM generative models for each class, each modelling its class-specific data distribution individually. This approach creates robust energy landscapes, even in ambiguous class distributions. Our experiments show that TabEBM generates synthetic data with higher quality and better statistical fidelity than existing methods. When used for data augmentation, our synthetic data consistently improves the classification performance across diverse datasets of various sizes, especially small ones. Code is available at https://github.com/andreimargeloiu/TabEBM.

  • 4 authors
·
Sep 24, 2024

Unifying Self-Supervised Clustering and Energy-Based Models

Self-supervised learning excels at learning representations from large amounts of data. At the same time, generative models offer the complementary property of learning information about the underlying data generation process. In this study, we aim at establishing a principled connection between these two paradigms and highlight the benefits of their complementarity. In particular, we perform an analysis of self-supervised learning objectives, elucidating the underlying probabilistic graphical models and presenting a standardized methodology for their derivation from first principles. The analysis suggests a natural means of integrating self-supervised learning with likelihood-based generative models. We instantiate this concept within the realm of cluster-based self-supervised learning and energy models, introducing a lower bound proven to reliably penalize the most important failure modes and unlocking full unification. Our theoretical findings are substantiated through experiments on synthetic and real-world data, including SVHN, CIFAR10, and CIFAR100, demonstrating that our objective function allows to jointly train a backbone network in a discriminative and generative fashion, consequently outperforming existing self-supervised learning strategies in terms of clustering, generation and out-of-distribution detection performance by a wide margin. We also demonstrate that the solution can be integrated into a neuro-symbolic framework to tackle a simple yet non-trivial instantiation of the symbol grounding problem. The code is publicly available at https://github.com/emsansone/GEDI.

  • 2 authors
·
Dec 29, 2023

Time Series Generation Under Data Scarcity: A Unified Generative Modeling Approach

Generative modeling of time series is a central challenge in time series analysis, particularly under data-scarce conditions. Despite recent advances in generative modeling, a comprehensive understanding of how state-of-the-art generative models perform under limited supervision remains lacking. In this work, we conduct the first large-scale study evaluating leading generative models in data-scarce settings, revealing a substantial performance gap between full-data and data-scarce regimes. To close this gap, we propose a unified diffusion-based generative framework that can synthesize high-fidelity time series across diverse domains using just a few examples. Our model is pre-trained on a large, heterogeneous collection of time series datasets, enabling it to learn generalizable temporal representations. It further incorporates architectural innovations such as dynamic convolutional layers for flexible channel adaptation and dataset token conditioning for domain-aware generation. Without requiring abundant supervision, our unified model achieves state-of-the-art performance in few-shot settings-outperforming domain-specific baselines across a wide range of subset sizes. Remarkably, it also surpasses all baselines even when tested on full datasets benchmarks, highlighting the strength of pre-training and cross-domain generalization. We hope this work encourages the community to revisit few-shot generative modeling as a key problem in time series research and pursue unified solutions that scale efficiently across domains. Code is available at https://github.com/azencot-group/ImagenFew.

  • 5 authors
·
May 26

DDMI: Domain-Agnostic Latent Diffusion Models for Synthesizing High-Quality Implicit Neural Representations

Recent studies have introduced a new class of generative models for synthesizing implicit neural representations (INRs) that capture arbitrary continuous signals in various domains. These models opened the door for domain-agnostic generative models, but they often fail to achieve high-quality generation. We observed that the existing methods generate the weights of neural networks to parameterize INRs and evaluate the network with fixed positional embeddings (PEs). Arguably, this architecture limits the expressive power of generative models and results in low-quality INR generation. To address this limitation, we propose Domain-agnostic Latent Diffusion Model for INRs (DDMI) that generates adaptive positional embeddings instead of neural networks' weights. Specifically, we develop a Discrete-to-continuous space Variational AutoEncoder (D2C-VAE), which seamlessly connects discrete data and the continuous signal functions in the shared latent space. Additionally, we introduce a novel conditioning mechanism for evaluating INRs with the hierarchically decomposed PEs to further enhance expressive power. Extensive experiments across four modalities, e.g., 2D images, 3D shapes, Neural Radiance Fields, and videos, with seven benchmark datasets, demonstrate the versatility of DDMI and its superior performance compared to the existing INR generative models.

  • 4 authors
·
Jan 23, 2024

Generative Visual Prompt: Unifying Distributional Control of Pre-Trained Generative Models

Generative models (e.g., GANs, diffusion models) learn the underlying data distribution in an unsupervised manner. However, many applications of interest require sampling from a particular region of the output space or sampling evenly over a range of characteristics. For efficient sampling in these scenarios, we propose Generative Visual Prompt (PromptGen), a framework for distributional control over pre-trained generative models by incorporating knowledge of other off-the-shelf models. PromptGen defines control as energy-based models (EBMs) and samples images in a feed-forward manner by approximating the EBM with invertible neural networks, avoiding optimization at inference. Our experiments demonstrate how PromptGen can efficiently sample from several unconditional generative models (e.g., StyleGAN2, StyleNeRF, diffusion autoencoder, NVAE) in a controlled or/and de-biased manner using various off-the-shelf models: (1) with the CLIP model as control, PromptGen can sample images guided by text, (2) with image classifiers as control, PromptGen can de-bias generative models across a set of attributes or attribute combinations, and (3) with inverse graphics models as control, PromptGen can sample images of the same identity in different poses. (4) Finally, PromptGen reveals that the CLIP model shows a "reporting bias" when used as control, and PromptGen can further de-bias this controlled distribution in an iterative manner. The code is available at https://github.com/ChenWu98/Generative-Visual-Prompt.

  • 4 authors
·
Sep 14, 2022

Aligning Optimization Trajectories with Diffusion Models for Constrained Design Generation

Generative models have had a profound impact on vision and language, paving the way for a new era of multimodal generative applications. While these successes have inspired researchers to explore using generative models in science and engineering to accelerate the design process and reduce the reliance on iterative optimization, challenges remain. Specifically, engineering optimization methods based on physics still outperform generative models when dealing with constrained environments where data is scarce and precision is paramount. To address these challenges, we introduce Diffusion Optimization Models (DOM) and Trajectory Alignment (TA), a learning framework that demonstrates the efficacy of aligning the sampling trajectory of diffusion models with the optimization trajectory derived from traditional physics-based methods. This alignment ensures that the sampling process remains grounded in the underlying physical principles. Our method allows for generating feasible and high-performance designs in as few as two steps without the need for expensive preprocessing, external surrogate models, or additional labeled data. We apply our framework to structural topology optimization, a fundamental problem in mechanical design, evaluating its performance on in- and out-of-distribution configurations. Our results demonstrate that TA outperforms state-of-the-art deep generative models on in-distribution configurations and halves the inference computational cost. When coupled with a few steps of optimization, it also improves manufacturability for out-of-distribution conditions. By significantly improving performance and inference efficiency, DOM enables us to generate high-quality designs in just a few steps and guide them toward regions of high performance and manufacturability, paving the way for the widespread application of generative models in large-scale data-driven design.

  • 4 authors
·
May 29, 2023

Generative AI for Medical Imaging: extending the MONAI Framework

Recent advances in generative AI have brought incredible breakthroughs in several areas, including medical imaging. These generative models have tremendous potential not only to help safely share medical data via synthetic datasets but also to perform an array of diverse applications, such as anomaly detection, image-to-image translation, denoising, and MRI reconstruction. However, due to the complexity of these models, their implementation and reproducibility can be difficult. This complexity can hinder progress, act as a use barrier, and dissuade the comparison of new methods with existing works. In this study, we present MONAI Generative Models, a freely available open-source platform that allows researchers and developers to easily train, evaluate, and deploy generative models and related applications. Our platform reproduces state-of-art studies in a standardised way involving different architectures (such as diffusion models, autoregressive transformers, and GANs), and provides pre-trained models for the community. We have implemented these models in a generalisable fashion, illustrating that their results can be extended to 2D or 3D scenarios, including medical images with different modalities (like CT, MRI, and X-Ray data) and from different anatomical areas. Finally, we adopt a modular and extensible approach, ensuring long-term maintainability and the extension of current applications for future features.

  • 24 authors
·
Jul 27, 2023