Yaron Lipman

Yaron Lipman, Ricky T. Q. Chen, Heli Ben-Hamu et al. · meta-ai

We introduce a new paradigm for generative modeling built on Continuous Normalizing Flows (CNFs), allowing us to train CNFs at unprecedented scale. Specifically, we present the notion of Flow Matching (FM), a simulation-free approach for training CNFs based on regressing vector fields of fixed conditional probability paths. Flow Matching is compatible with a general family of Gaussian probability paths for transforming between noise and data samples -- which subsumes existing diffusion paths as specific instances. Interestingly, we find that employing FM with diffusion paths results in a more robust and stable alternative for training diffusion models. Furthermore, Flow Matching opens the door to training CNFs with other, non-diffusion probability paths. An instance of particular interest is using Optimal Transport (OT) displacement interpolation to define the conditional probability paths. These paths are more efficient than diffusion paths, provide faster training and sampling, and result in better generalization. Training CNFs using Flow Matching on ImageNet leads to consistently better performance than alternative diffusion-based methods in terms of both likelihood and sample quality, and allows fast and reliable sample generation using off-the-shelf numerical ODE solvers.

Aram-Alexandre Pooladian, Heli Ben-Hamu, Carles Domingo-Enrich et al. · meta-ai

Simulation-free methods for training continuous-time generative models construct probability paths that go between noise distributions and individual data samples. Recent works, such as Flow Matching, derived paths that are optimal for each data sample. However, these algorithms rely on independent data and noise samples, and do not exploit underlying structure in the data distribution for constructing probability paths. We propose Multisample Flow Matching, a more general framework that uses non-trivial couplings between data and noise samples while satisfying the correct marginal constraints. At very small overhead costs, this generalization allows us to (i) reduce gradient variance during training, (ii) obtain straighter flows for the learned vector field, which allows us to generate high-quality samples using fewer function evaluations, and (iii) obtain transport maps with lower cost in high dimensions, which has applications beyond generative modeling. Importantly, we do so in a completely simulation-free manner with a simple minimization objective. We show that our proposed methods improve sample consistency on downsampled ImageNet data sets, and lead to better low-cost sample generation.

Heli Ben-Hamu, Samuel Cohen, Joey Bose et al. · meta-ai

Continuous Normalizing Flows (CNFs) are a class of generative models that transform a prior distribution to a model distribution by solving an ordinary differential equation (ODE). We propose to train CNFs on manifolds by minimizing probability path divergence (PPD), a novel family of divergences between the probability density path generated by the CNF and a target probability density path. PPD is formulated using a logarithmic mass conservation formula which is a linear first order partial differential equation relating the log target probabilities and the CNF's defining vector field. PPD has several key benefits over existing methods: it sidesteps the need to solve an ODE per iteration, readily applies to manifold data, scales to high dimensions, and is compatible with a large family of target paths interpolating pure noise and data in finite time. Theoretically, PPD is shown to bound classical probability divergences. Empirically, we show that CNFs learned by minimizing PPD achieve state-of-the-art results in likelihoods and sample quality on existing low-dimensional manifold benchmarks, and is the first example of a generative model to scale to moderately high dimensional manifolds.

Omri Puny, Derek Lim, Bobak T. Kiani et al. · mit, nvidia

Graph Neural Networks (GNN) are inherently limited in their expressive power. Recent seminal works (Xu et al., 2019; Morris et al., 2019b) introduced the Weisfeiler-Lehman (WL) hierarchy as a measure of expressive power. Although this hierarchy has propelled significant advances in GNN analysis and architecture developments, it suffers from several significant limitations. These include a complex definition that lacks direct guidance for model improvement and a WL hierarchy that is too coarse to study current GNNs. This paper introduces an alternative expressive power hierarchy based on the ability of GNNs to calculate equivariant polynomials of a certain degree. As a first step, we provide a full characterization of all equivariant graph polynomials by introducing a concrete basis, significantly generalizing previous results. Each basis element corresponds to a specific multi-graph, and its computation over some graph data input corresponds to a tensor contraction problem. Second, we propose algorithmic tools for evaluating the expressiveness of GNNs using tensor contraction sequences, and calculate the expressive power of popular GNNs. Finally, we enhance the expressivity of common GNN architectures by adding polynomial features or additional operations / aggregations inspired by our theory. These enhanced GNNs demonstrate state-of-the-art results in experiments across multiple graph learning benchmarks.

Guan-Horng Liu, Yaron Lipman, Maximilian Nickel et al.

Modern distribution matching algorithms for training diffusion or flow models directly prescribe the time evolution of the marginal distributions between two boundary distributions. In this work, we consider a generalized distribution matching setup, where these marginals are only implicitly described as a solution to some task-specific objective function. The problem setup, known as the Generalized Schrödinger Bridge (GSB), appears prevalently in many scientific areas both within and without machine learning. We propose Generalized Schrödinger Bridge Matching (GSBM), a new matching algorithm inspired by recent advances, generalizing them beyond kinetic energy minimization and to account for task-specific state costs. We show that such a generalization can be cast as solving conditional stochastic optimal control, for which efficient variational approximations can be used, and further debiased with the aid of path integral theory. Compared to prior methods for solving GSB problems, our GSBM algorithm better preserves a feasible transport map between the boundary distributions throughout training, thereby enabling stable convergence and significantly improved scalability. We empirically validate our claims on an extensive suite of experimental setups, including crowd navigation, opinion depolarization, LiDAR manifolds, and image domain transfer. Our work brings new algorithmic opportunities for training diffusion models enhanced with task-specific optimality structures. Code available at https://github.com/facebookresearch/generalized-schrodinger-bridge-matching

Omer Bar-Tal, Lior Yariv, Yaron Lipman et al.

Recent advances in text-to-image generation with diffusion models present transformative capabilities in image quality. However, user controllability of the generated image, and fast adaptation to new tasks still remains an open challenge, currently mostly addressed by costly and long re-training and fine-tuning or ad-hoc adaptations to specific image generation tasks. In this work, we present MultiDiffusion, a unified framework that enables versatile and controllable image generation, using a pre-trained text-to-image diffusion model, without any further training or finetuning. At the center of our approach is a new generation process, based on an optimization task that binds together multiple diffusion generation processes with a shared set of parameters or constraints. We show that MultiDiffusion can be readily applied to generate high quality and diverse images that adhere to user-provided controls, such as desired aspect ratio (e.g., panorama), and spatial guiding signals, ranging from tight segmentation masks to bounding boxes. Project webpage: https://multidiffusion.github.io

Itai Gat, Tal Remez, Neta Shaul et al.

Despite Flow Matching and diffusion models having emerged as powerful generative paradigms for continuous variables such as images and videos, their application to high-dimensional discrete data, such as language, is still limited. In this work, we present Discrete Flow Matching, a novel discrete flow paradigm designed specifically for generating discrete data. Discrete Flow Matching offers several key contributions:(i) it works with a general family of probability paths interpolating between source and target distributions; (ii) it allows for a generic formula for sampling from these probability paths using learned posteriors such as the probability denoiser ($x$-prediction) and noise-prediction ($ε$-prediction); (iii) practically, focusing on specific probability paths defined with different schedulers improves generative perplexity compared to previous discrete diffusion and flow models; and (iv) by scaling Discrete Flow Matching models up to 1.7B parameters, we reach 6.7% Pass@1 and 13.4% Pass@10 on HumanEval and 6.7% Pass@1 and 20.6% Pass@10 on 1-shot MBPP coding benchmarks. Our approach is capable of generating high-quality discrete data in a non-autoregressive fashion, significantly closing the gap between autoregressive models and discrete flow models.

Ricky T. Q. Chen, Yaron Lipman

We propose Riemannian Flow Matching (RFM), a simple yet powerful framework for training continuous normalizing flows on manifolds. Existing methods for generative modeling on manifolds either require expensive simulation, are inherently unable to scale to high dimensions, or use approximations for limiting quantities that result in biased training objectives. Riemannian Flow Matching bypasses these limitations and offers several advantages over previous approaches: it is simulation-free on simple geometries, does not require divergence computation, and computes its target vector field in closed-form. The key ingredient behind RFM is the construction of a relatively simple premetric for defining target vector fields, which encompasses the existing Euclidean case. To extend to general geometries, we rely on the use of spectral decompositions to efficiently compute premetrics on the fly. Our method achieves state-of-the-art performance on many real-world non-Euclidean datasets, and we demonstrate tractable training on general geometries, including triangular meshes with highly non-trivial curvature and boundaries.

Qinqing Zheng, Matt Le, Neta Shaul et al.

Classifier-free guidance is a key component for enhancing the performance of conditional generative models across diverse tasks. While it has previously demonstrated remarkable improvements for the sample quality, it has only been exclusively employed for diffusion models. In this paper, we integrate classifier-free guidance into Flow Matching (FM) models, an alternative simulation-free approach that trains Continuous Normalizing Flows (CNFs) based on regressing vector fields. We explore the usage of \emph{Guided Flows} for a variety of downstream applications. We show that Guided Flows significantly improves the sample quality in conditional image generation and zero-shot text-to-speech synthesis, boasting state-of-the-art performance. Notably, we are the first to apply flow models for plan generation in the offline reinforcement learning setting, showcasing a 10x speedup in computation compared to diffusion models while maintaining comparable performance.

Jack Richter-Powell, Yaron Lipman, Ricky T. Q. Chen

We investigate the parameterization of deep neural networks that by design satisfy the continuity equation, a fundamental conservation law. This is enabled by the observation that any solution of the continuity equation can be represented as a divergence-free vector field. We hence propose building divergence-free neural networks through the concept of differential forms, and with the aid of automatic differentiation, realize two practical constructions. As a result, we can parameterize pairs of densities and vector fields that always exactly satisfy the continuity equation, foregoing the need for extra penalty methods or expensive numerical simulation. Furthermore, we prove these models are universal and so can be used to represent any divergence-free vector field. Finally, we experimentally validate our approaches by computing neural network-based solutions to fluid equations, solving for the Hodge decomposition, and learning dynamical optimal transport maps.

Yaron Lipman, Jesus Puente, Ingrid Daubechies

This paper is a companion paper to [Lipman and Daubechies 2011]. We provide numerical procedures and algorithms for computing the alignment of and distance between two disk type surfaces. We provide a convergence analysis of the discrete approximation to the arising mass-transportation problems. We furthermore generalize the framework to support sphere-type surfaces, and prove a result connecting this distance to local geodesic distortion. Lastly, we provide numerical experiments on several surfaces' datasets and compare to state of the art method.

Neta Shaul, Ricky T. Q. Chen, Maximilian Nickel et al.

Recent successful generative models are trained by fitting a neural network to an a-priori defined tractable probability density path taking noise to training examples. In this paper we investigate the space of Gaussian probability paths, which includes diffusion paths as an instance, and look for an optimal member in some useful sense. In particular, minimizing the Kinetic Energy (KE) of a path is known to make particles' trajectories simple, hence easier to sample, and empirically improve performance in terms of likelihood of unseen data and sample generation quality. We investigate Kinetic Optimal (KO) Gaussian paths and offer the following observations: (i) We show the KE takes a simplified form on the space of Gaussian paths, where the data is incorporated only through a single, one dimensional scalar function, called the \emph{data separation function}. (ii) We characterize the KO solutions with a one dimensional ODE. (iii) We approximate data-dependent KO paths by approximating the data separation function and minimizing the KE. (iv) We prove that the data separation function converges to $1$ in the general case of arbitrary normalized dataset consisting of $n$ samples in $d$ dimension as $n/\sqrt{d}\rightarrow 0$. A consequence of this result is that the Conditional Optimal Transport (Cond-OT) path becomes \emph{kinetic optimal} as $n/\sqrt{d}\rightarrow 0$. We further support this theory with empirical experiments on ImageNet.

Neta Shaul, Juan Perez, Ricky T. Q. Chen et al.

Diffusion or flow-based models are powerful generative paradigms that are notoriously hard to sample as samples are defined as solutions to high-dimensional Ordinary or Stochastic Differential Equations (ODEs/SDEs) which require a large Number of Function Evaluations (NFE) to approximate well. Existing methods to alleviate the costly sampling process include model distillation and designing dedicated ODE solvers. However, distillation is costly to train and sometimes can deteriorate quality, while dedicated solvers still require relatively large NFE to produce high quality samples. In this paper we introduce "Bespoke solvers", a novel framework for constructing custom ODE solvers tailored to the ODE of a given pre-trained flow model. Our approach optimizes an order consistent and parameter-efficient solver (e.g., with 80 learnable parameters), is trained for roughly 1% of the GPU time required for training the pre-trained model, and significantly improves approximation and generation quality compared to dedicated solvers. For example, a Bespoke solver for a CIFAR10 model produces samples with Fréchet Inception Distance (FID) of 2.73 with 10 NFE, and gets to 1% of the Ground Truth (GT) FID (2.59) for this model with only 20 NFE. On the more challenging ImageNet-64$\times$64, Bespoke samples at 2.2 FID with 10 NFE, and gets within 2% of GT FID (1.71) with 20 NFE.

Albert Pumarola, Artsiom Sanakoyeu, Lior Yariv et al.

Surface reconstruction has been seeing a lot of progress lately by utilizing Implicit Neural Representations (INRs). Despite their success, INRs often introduce hard to control inductive bias (i.e., the solution surface can exhibit unexplainable behaviours), have costly inference, and are slow to train. The goal of this work is to show that replacing neural networks with simple grid functions, along with two novel geometric priors achieve comparable results to INRs, with instant inference, and improved training times. To that end we introduce VisCo Grids: a grid-based surface reconstruction method incorporating Viscosity and Coarea priors. Intuitively, the Viscosity prior replaces the smoothness inductive bias of INRs, while the Coarea favors a minimal area solution. Experimenting with VisCo Grids on a standard reconstruction baseline provided comparable results to the best performing INRs on this dataset.

Yaron Lipman, Marton Havasi, Peter Holderrieth et al. · meta-ai

Flow Matching (FM) is a recent framework for generative modeling that has achieved state-of-the-art performance across various domains, including image, video, audio, speech, and biological structures. This guide offers a comprehensive and self-contained review of FM, covering its mathematical foundations, design choices, and extensions. By also providing a PyTorch package featuring relevant examples (e.g., image and text generation), this work aims to serve as a resource for both novice and experienced researchers interested in understanding, applying and further developing FM.

Samuel Cohen, Brandon Amos, Yaron Lipman

Modeling distributions on Riemannian manifolds is a crucial component in understanding non-Euclidean data that arises, e.g., in physics and geology. The budding approaches in this space are limited by representational and computational tradeoffs. We propose and study a class of flows that uses convex potentials from Riemannian optimal transport. These are universal and can model distributions on any compact Riemannian manifold without requiring domain knowledge of the manifold to be integrated into the architecture. We demonstrate that these flows can model standard distributions on spheres, and tori, on synthetic and geological data. Our source code is freely available online at http://github.com/facebookresearch/rcpm

Heli Ben-Hamu, Omri Puny, Itai Gat et al. · meta-ai

Taming the generation outcome of state of the art Diffusion and Flow-Matching (FM) models without having to re-train a task-specific model unlocks a powerful tool for solving inverse problems, conditional generation, and controlled generation in general. In this work we introduce D-Flow, a simple framework for controlling the generation process by differentiating through the flow, optimizing for the source (noise) point. We motivate this framework by our key observation stating that for Diffusion/FM models trained with Gaussian probability paths, differentiating through the generation process projects gradient on the data manifold, implicitly injecting the prior into the optimization process. We validate our framework on linear and non-linear controlled generation problems including: image and audio inverse problems and conditional molecule generation reaching state of the art performance across all.

Lior Yariv, Omri Puny, Natalia Neverova et al.

Current diffusion or flow-based generative models for 3D shapes divide to two: distilling pre-trained 2D image diffusion models, and training directly on 3D shapes. When training a diffusion or flow models on 3D shapes a crucial design choice is the shape representation. An effective shape representation needs to adhere three design principles: it should allow an efficient conversion of large 3D datasets to the representation form; it should provide a good tradeoff of approximation power versus number of parameters; and it should have a simple tensorial form that is compatible with existing powerful neural architectures. While standard 3D shape representations such as volumetric grids and point clouds do not adhere to all these principles simultaneously, we advocate in this paper a new representation that does. We introduce Mosaic-SDF (M-SDF): a simple 3D shape representation that approximates the Signed Distance Function (SDF) of a given shape by using a set of local grids spread near the shape's boundary. The M-SDF representation is fast to compute for each shape individually making it readily parallelizable; it is parameter efficient as it only covers the space around the shape's boundary; and it has a simple matrix form, compatible with Transformer-based architectures. We demonstrate the efficacy of the M-SDF representation by using it to train a 3D generative flow model including class-conditioned generation with the 3D Warehouse dataset, and text-to-3D generation using a dataset of about 600k caption-shape pairs.

Peter Holderrieth, Marton Havasi, Jason Yim et al.

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

Neta Shaul, Itai Gat, Marton Havasi et al. · baidu, cmu

The design space of discrete-space diffusion or flow generative models are significantly less well-understood than their continuous-space counterparts, with many works focusing only on a simple masked construction. In this work, we aim to take a holistic approach to the construction of discrete generative models based on continuous-time Markov chains, and for the first time, allow the use of arbitrary discrete probability paths, or colloquially, corruption processes. Through the lens of optimizing the symmetric kinetic energy, we propose velocity formulas that can be applied to any given probability path, completely decoupling the probability and velocity, and giving the user the freedom to specify any desirable probability path based on expert knowledge specific to the data domain. Furthermore, we find that a special construction of mixture probability paths optimizes the symmetric kinetic energy for the discrete case. We empirically validate the usefulness of this new design space across multiple modalities: text generation, inorganic material generation, and image generation. We find that we can outperform the mask construction even in text with kinetic-optimal mixture paths, while we can make use of domain-specific constructions of the probability path over the visual domain.

Neta Shaul, Uriel Singer, Ricky T. Q. Chen et al.

This paper introduces Bespoke Non-Stationary (BNS) Solvers, a solver distillation approach to improve sample efficiency of Diffusion and Flow models. BNS solvers are based on a family of non-stationary solvers that provably subsumes existing numerical ODE solvers and consequently demonstrate considerable improvement in sample approximation (PSNR) over these baselines. Compared to model distillation, BNS solvers benefit from a tiny parameter space ($<$200 parameters), fast optimization (two orders of magnitude faster), maintain diversity of samples, and in contrast to previous solver distillation approaches nearly close the gap from standard distillation methods such as Progressive Distillation in the low-medium NFE regime. For example, BNS solver achieves 45 PSNR / 1.76 FID using 16 NFE in class-conditional ImageNet-64. We experimented with BNS solvers for conditional image generation, text-to-image generation, and text-2-audio generation showing significant improvement in sample approximation (PSNR) in all.

Itai Gat, Heli Ben-Hamu, Marton Havasi et al. · meta-ai

Autoregressive next token prediction language models offer powerful capabilities but face significant challenges in practical deployment due to the high computational and memory costs of inference, particularly during the decoding stage. We introduce Set Block Decoding (SBD), a simple and flexible paradigm that accelerates generation by integrating standard next token prediction (NTP) and masked token prediction (MATP) within a single architecture. SBD allows the model to sample multiple, not necessarily consecutive, future tokens in parallel, a key distinction from previous acceleration methods. This flexibility allows the use of advanced solvers from the discrete diffusion literature, offering significant speedups without sacrificing accuracy. SBD requires no architectural changes or extra training hyperparameters, maintains compatibility with exact KV-caching, and can be implemented by fine-tuning existing next token prediction models. By fine-tuning Llama-3.1 8B and Qwen-3 8B, we demonstrate that SBD enables a 3-5x reduction in the number of forward passes required for generation while achieving same performance as equivalent NTP training.

Neta Shaul, Uriel Singer, Itai Gat et al.

Diffusion and flow matching models have significantly advanced media generation, yet their design space is well-explored, somewhat limiting further improvements. Concurrently, autoregressive (AR) models, particularly those generating continuous tokens, have emerged as a promising direction for unifying text and media generation. This paper introduces Transition Matching (TM), a novel discrete-time, continuous-state generative paradigm that unifies and advances both diffusion/flow models and continuous AR generation. TM decomposes complex generation tasks into simpler Markov transitions, allowing for expressive non-deterministic probability transition kernels and arbitrary non-continuous supervision processes, thereby unlocking new flexible design avenues. We explore these choices through three TM variants: (i) Difference Transition Matching (DTM), which generalizes flow matching to discrete-time by directly learning transition probabilities, yielding state-of-the-art image quality and text adherence as well as improved sampling efficiency. (ii) Autoregressive Transition Matching (ARTM) and (iii) Full History Transition Matching (FHTM) are partially and fully causal models, respectively, that generalize continuous AR methods. They achieve continuous causal AR generation quality comparable to non-causal approaches and potentially enable seamless integration with existing AR text generation techniques. Notably, FHTM is the first fully causal model to match or surpass the performance of flow-based methods on text-to-image task in continuous domains. We demonstrate these contributions through a rigorous large-scale comparison of TM variants and relevant baselines, maintaining a fixed architecture, training data, and hyperparameters.

Uriel Singer, Yaron Lipman

Transition Matching (TM) is an emerging paradigm for generative modeling that generalizes diffusion and flow-matching models as well as continuous-state autoregressive models. TM, similar to previous paradigms, gradually transforms noise samples to data samples, however it uses a second ``internal'' generative model to implement the transition steps, making the transitions more expressive compared to diffusion and flow models. To make this paradigm tractable, TM employs a large backbone network and a smaller "head" module to efficiently execute the generative transition step. In this work, we present a large-scale, systematic investigation into the design, training and sampling of the head in TM frameworks, focusing on its time-continuous bidirectional variant. Through comprehensive ablations and experimentation involving training 56 different 1.7B text-to-image models (resulting in 549 unique evaluations) we evaluate the affect of the head module architecture and modeling during training as-well as a useful family of stochastic TM samplers. We analyze the impact on generation quality, training, and inference efficiency. We find that TM with an MLP head, trained with a particular time weighting and sampled with high frequency sampler provides best ranking across all metrics reaching state-of-the-art among all tested baselines, while Transformer head with sequence scaling and low frequency sampling is a runner up excelling at image aesthetics. Lastly, we believe the experiments presented highlight the design aspects that are likely to provide most quality and efficiency gains, while at the same time indicate what design choices are not likely to provide further gains.

Peter Holderrieth, Uriel Singer, Tommi Jaakkola et al.

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

Omri Puny, Yaron Lipman, Benjamin Kurt Miller

Inorganic crystals are periodic, highly-symmetric arrangements of atoms in three-dimensional space. Their structures are constrained by the symmetry operations of a crystallographic \emph{space group} and restricted to lie in specific affine subspaces known as \emph{Wyckoff positions}. The frequency an atom appears in the crystal and its rough positioning are determined by its Wyckoff position. Most generative models that predict atomic coordinates overlook these symmetry constraints, leading to unrealistically high populations of proposed crystals exhibiting limited symmetry. We introduce Space Group Conditional Flow Matching, a novel generative framework that samples significantly closer to the target population of highly-symmetric, stable crystals. We achieve this by conditioning the entire generation process on a given space group and set of Wyckoff positions; specifically, we define a conditionally symmetric noise base distribution and a group-conditioned, equivariant, parametric vector field that restricts the motion of atoms to their initial Wyckoff position. Our form of group-conditioned equivariance is achieved using an efficient reformulation of \emph{group averaging} tailored for symmetric crystals. Importantly, it reduces the computational overhead of symmetrization to a negligible level. We achieve state of the art results on crystal structure prediction and de novo generation benchmarks. We also perform relevant ablations.

Christopher Morris, Yaron Lipman, Haggai Maron et al.

In recent years, algorithms and neural architectures based on the Weisfeiler--Leman algorithm, a well-known heuristic for the graph isomorphism problem, have emerged as a powerful tool for machine learning with graphs and relational data. Here, we give a comprehensive overview of the algorithm's use in a machine-learning setting, focusing on the supervised regime. We discuss the theoretical background, show how to use it for supervised graph and node representation learning, discuss recent extensions, and outline the algorithm's connection to (permutation-)equivariant neural architectures. Moreover, we give an overview of current applications and future directions to stimulate further research.

Matan Atzmon, Koki Nagano, Sanja Fidler et al.

The task of shape space learning involves mapping a train set of shapes to and from a latent representation space with good generalization properties. Often, real-world collections of shapes have symmetries, which can be defined as transformations that do not change the essence of the shape. A natural way to incorporate symmetries in shape space learning is to ask that the mapping to the shape space (encoder) and mapping from the shape space (decoder) are equivariant to the relevant symmetries. In this paper, we present a framework for incorporating equivariance in encoders and decoders by introducing two contributions: (i) adapting the recent Frame Averaging (FA) framework for building generic, efficient, and maximally expressive Equivariant autoencoders; and (ii) constructing autoencoders equivariant to piecewise Euclidean motions applied to different parts of the shape. To the best of our knowledge, this is the first fully piecewise Euclidean equivariant autoencoder construction. Training our framework is simple: it uses standard reconstruction losses and does not require the introduction of new losses. Our architectures are built of standard (backbone) architectures with the appropriate frame averaging to make them equivariant. Testing our framework on both rigid shapes dataset using implicit neural representations, and articulated shape datasets using mesh-based neural networks show state-of-the-art generalization to unseen test shapes, improving relevant baselines by a large margin. In particular, our method demonstrates significant improvement in generalizing to unseen articulated poses.

Omri Puny, Matan Atzmon, Heli Ben-Hamu et al.

Many machine learning tasks involve learning functions that are known to be invariant or equivariant to certain symmetries of the input data. However, it is often challenging to design neural network architectures that respect these symmetries while being expressive and computationally efficient. For example, Euclidean motion invariant/equivariant graph or point cloud neural networks. We introduce Frame Averaging (FA), a general purpose and systematic framework for adapting known (backbone) architectures to become invariant or equivariant to new symmetry types. Our framework builds on the well known group averaging operator that guarantees invariance or equivariance but is intractable. In contrast, we observe that for many important classes of symmetries, this operator can be replaced with an averaging operator over a small subset of the group elements, called a frame. We show that averaging over a frame guarantees exact invariance or equivariance while often being much simpler to compute than averaging over the entire group. Furthermore, we prove that FA-based models have maximal expressive power in a broad setting and in general preserve the expressive power of their backbone architectures. Using frame averaging, we propose a new class of universal Graph Neural Networks (GNNs), universal Euclidean motion invariant point cloud networks, and Euclidean motion invariant Message Passing (MP) GNNs. We demonstrate the practical effectiveness of FA on several applications including point cloud normal estimation, beyond $2$-WL graph separation, and $n$-body dynamics prediction, achieving state-of-the-art results in all of these benchmarks.

Matan Atzmon, David Novotny, Andrea Vedaldi et al.

Implicit neural representation is a recent approach to learn shape collections as zero level-sets of neural networks, where each shape is represented by a latent code. So far, the focus has been shape reconstruction, while shape generalization was mostly left to generic encoder-decoder or auto-decoder regularization. In this paper we advocate deformation-aware regularization for implicit neural representations, aiming at producing plausible deformations as latent code changes. The challenge is that implicit representations do not capture correspondences between different shapes, which makes it difficult to represent and regularize their deformations. Thus, we propose to pair the implicit representation of the shapes with an explicit, piecewise linear deformation field, learned as an auxiliary function. We demonstrate that, by regularizing these deformation fields, we can encourage the implicit neural representation to induce natural deformations in the learned shape space, such as as-rigid-as-possible deformations.

Noam Rozen, Aditya Grover, Maximilian Nickel et al.

We are interested in learning generative models for complex geometries described via manifolds, such as spheres, tori, and other implicit surfaces. Current extensions of existing (Euclidean) generative models are restricted to specific geometries and typically suffer from high computational costs. We introduce Moser Flow (MF), a new class of generative models within the family of continuous normalizing flows (CNF). MF also produces a CNF via a solution to the change-of-variable formula, however differently from other CNF methods, its model (learned) density is parameterized as the source (prior) density minus the divergence of a neural network (NN). The divergence is a local, linear differential operator, easy to approximate and calculate on manifolds. Therefore, unlike other CNFs, MF does not require invoking or backpropagating through an ODE solver during training. Furthermore, representing the model density explicitly as the divergence of a NN rather than as a solution of an ODE facilitates learning high fidelity densities. Theoretically, we prove that MF constitutes a universal density approximator under suitable assumptions. Empirically, we demonstrate for the first time the use of flow models for sampling from general curved surfaces and achieve significant improvements in density estimation, sample quality, and training complexity over existing CNFs on challenging synthetic geometries and real-world benchmarks from the earth and climate sciences.

Lior Yariv, Jiatao Gu, Yoni Kasten et al.

Neural volume rendering became increasingly popular recently due to its success in synthesizing novel views of a scene from a sparse set of input images. So far, the geometry learned by neural volume rendering techniques was modeled using a generic density function. Furthermore, the geometry itself was extracted using an arbitrary level set of the density function leading to a noisy, often low fidelity reconstruction. The goal of this paper is to improve geometry representation and reconstruction in neural volume rendering. We achieve that by modeling the volume density as a function of the geometry. This is in contrast to previous work modeling the geometry as a function of the volume density. In more detail, we define the volume density function as Laplace's cumulative distribution function (CDF) applied to a signed distance function (SDF) representation. This simple density representation has three benefits: (i) it provides a useful inductive bias to the geometry learned in the neural volume rendering process; (ii) it facilitates a bound on the opacity approximation error, leading to an accurate sampling of the viewing ray. Accurate sampling is important to provide a precise coupling of geometry and radiance; and (iii) it allows efficient unsupervised disentanglement of shape and appearance in volume rendering. Applying this new density representation to challenging scene multiview datasets produced high quality geometry reconstructions, outperforming relevant baselines. Furthermore, switching shape and appearance between scenes is possible due to the disentanglement of the two.

Yaron Lipman

Representing surfaces as zero level sets of neural networks recently emerged as a powerful modeling paradigm, named Implicit Neural Representations (INRs), serving numerous downstream applications in geometric deep learning and 3D vision. Training INRs previously required choosing between occupancy and distance function representation and different losses with unknown limit behavior and/or bias. In this paper we draw inspiration from the theory of phase transitions of fluids and suggest a loss for training INRs that learns a density function that converges to a proper occupancy function, while its log transform converges to a distance function. Furthermore, we analyze the limit minimizer of this loss showing it satisfies the reconstruction constraints and has minimal surface perimeter, a desirable inductive bias for surface reconstruction. Training INRs with this new loss leads to state-of-the-art reconstructions on a standard benchmark.

Amos Gropp, Matan Atzmon, Yaron Lipman

High dimensional data is often assumed to be concentrated on or near a low-dimensional manifold. Autoencoders (AE) is a popular technique to learn representations of such data by pushing it through a neural network with a low dimension bottleneck while minimizing a reconstruction error. Using high capacity AE often leads to a large collection of minimizers, many of which represent a low dimensional manifold that fits the data well but generalizes poorly. Two sources of bad generalization are: extrinsic, where the learned manifold possesses extraneous parts that are far from the data; and intrinsic, where the encoder and decoder introduce arbitrary distortion in the low dimensional parameterization. An approach taken to alleviate these issues is to add a regularizer that favors a particular solution; common regularizers promote sparsity, small derivatives, or robustness to noise. In this paper, we advocate an isometry (i.e., local distance preserving) regularizer. Specifically, our regularizer encourages: (i) the decoder to be an isometry; and (ii) the encoder to be the decoder's pseudo-inverse, that is, the encoder extends the inverse of the decoder to the ambient space by orthogonal projection. In a nutshell, (i) and (ii) fix both intrinsic and extrinsic degrees of freedom and provide a non-linear generalization to principal component analysis (PCA). Experimenting with the isometry regularizer on dimensionality reduction tasks produces useful low-dimensional data representations.

Omri Puny, Heli Ben-Hamu, Yaron Lipman

This paper advocates incorporating a Low-Rank Global Attention (LRGA) module, a computation and memory efficient variant of the dot-product attention (Vaswani et al., 2017), to Graph Neural Networks (GNNs) for improving their generalization power. To theoretically quantify the generalization properties granted by adding the LRGA module to GNNs, we focus on a specific family of expressive GNNs and show that augmenting it with LRGA provides algorithmic alignment to a powerful graph isomorphism test, namely the 2-Folklore Weisfeiler-Lehman (2-FWL) algorithm. In more detail we: (i) consider the recent Random Graph Neural Network (RGNN) (Sato et al., 2020) framework and prove that it is universal in probability; (ii) show that RGNN augmented with LRGA aligns with 2-FWL update step via polynomial kernels; and (iii) bound the sample complexity of the kernel's feature map when learned with a randomly initialized two-layer MLP. From a practical point of view, augmenting existing GNN layers with LRGA produces state of the art results in current GNN benchmarks. Lastly, we observe that augmenting various GNN architectures with LRGA often closes the performance gap between different models.

Matan Atzmon, Yaron Lipman

Learning 3D geometry directly from raw data, such as point clouds, triangle soups, or unoriented meshes is still a challenging task that feeds many downstream computer vision and graphics applications. In this paper, we introduce SALD: a method for learning implicit neural representations of shapes directly from raw data. We generalize sign agnostic learning (SAL) to include derivatives: given an unsigned distance function to the input raw data, we advocate a novel sign agnostic regression loss, incorporating both pointwise values and gradients of the unsigned distance function. Optimizing this loss leads to a signed implicit function solution, the zero level set of which is a high quality and valid manifold approximation to the input 3D data. The motivation behind SALD is that incorporating derivatives in a regression loss leads to a lower sample complexity, and consequently better fitting. In addition, we prove that SAL enjoys a minimal length property in 2D, favoring minimal length solutions. More importantly, we are able to show that this property still holds for SALD, i.e., with derivatives included. We demonstrate the efficacy of SALD for shape space learning on two challenging datasets: ShapeNet that contains inconsistent orientation and non-manifold meshes, and D-Faust that contains raw 3D scans (triangle soups). On both these datasets, we present state-of-the-art results.

Lior Yariv, Yoni Kasten, Dror Moran et al.

In this work we address the challenging problem of multiview 3D surface reconstruction. We introduce a neural network architecture that simultaneously learns the unknown geometry, camera parameters, and a neural renderer that approximates the light reflected from the surface towards the camera. The geometry is represented as a zero level-set of a neural network, while the neural renderer, derived from the rendering equation, is capable of (implicitly) modeling a wide set of lighting conditions and materials. We trained our network on real world 2D images of objects with different material properties, lighting conditions, and noisy camera initializations from the DTU MVS dataset. We found our model to produce state of the art 3D surface reconstructions with high fidelity, resolution and detail.

Amos Gropp, Lior Yariv, Niv Haim et al.

Representing shapes as level sets of neural networks has been recently proved to be useful for different shape analysis and reconstruction tasks. So far, such representations were computed using either: (i) pre-computed implicit shape representations; or (ii) loss functions explicitly defined over the neural level sets. In this paper we offer a new paradigm for computing high fidelity implicit neural representations directly from raw data (i.e., point clouds, with or without normal information). We observe that a rather simple loss function, encouraging the neural network to vanish on the input point cloud and to have a unit norm gradient, possesses an implicit geometric regularization property that favors smooth and natural zero level set surfaces, avoiding bad zero-loss solutions. We provide a theoretical analysis of this property for the linear case, and show that, in practice, our method leads to state of the art implicit neural representations with higher level-of-details and fidelity compared to previous methods.

Hadar Serviansky, Nimrod Segol, Jonathan Shlomi et al.

Many problems in machine learning can be cast as learning functions from sets to graphs, or more generally to hypergraphs; in short, Set2Graph functions. Examples include clustering, learning vertex and edge features on graphs, and learning features on triplets in a collection. A natural approach for building Set2Graph models is to characterize all linear equivariant set-to-hypergraph layers and stack them with non-linear activations. This poses two challenges: (i) the expressive power of these networks is not well understood; and (ii) these models would suffer from high, often intractable computational and memory complexity, as their dimension grows exponentially. This paper advocates a family of neural network models for learning Set2Graph functions that is both practical and of maximal expressive power (universal), that is, can approximate arbitrary continuous Set2Graph functions over compact sets. Testing these models on different machine learning tasks, mainly an application to particle physics, we find them favorable to existing baselines.

Matan Atzmon, Yaron Lipman

Recently, neural networks have been used as implicit representations for surface reconstruction, modelling, learning, and generation. So far, training neural networks to be implicit representations of surfaces required training data sampled from a ground-truth signed implicit functions such as signed distance or occupancy functions, which are notoriously hard to compute. In this paper we introduce Sign Agnostic Learning (SAL), a deep learning approach for learning implicit shape representations directly from raw, unsigned geometric data, such as point clouds and triangle soups. We have tested SAL on the challenging problem of surface reconstruction from an un-oriented point cloud, as well as end-to-end human shape space learning directly from raw scans dataset, and achieved state of the art reconstructions compared to current approaches. We believe SAL opens the door to many geometric deep learning applications with real-world data, alleviating the usual painstaking, often manual pre-process.

Nimrod Segol, Yaron Lipman

Using deep neural networks that are either invariant or equivariant to permutations in order to learn functions on unordered sets has become prevalent. The most popular, basic models are DeepSets [Zaheer et al. 2017] and PointNet [Qi et al. 2017]. While known to be universal for approximating invariant functions, DeepSets and PointNet are not known to be universal when approximating \emph{equivariant} set functions. On the other hand, several recent equivariant set architectures have been proven equivariant universal [Sannai et al. 2019], [Keriven et al. 2019], however these models either use layers that are not permutation equivariant (in the standard sense) and/or use higher order tensor variables which are less practical. There is, therefore, a gap in understanding the universality of popular equivariant set models versus theoretical ones. In this paper we close this gap by proving that: (i) PointNet is not equivariant universal; and (ii) adding a single linear transmission layer makes PointNet universal. We call this architecture PointNetST and argue it is the simplest permutation equivariant universal model known to date. Another consequence is that DeepSets is universal, and also PointNetSeg, a popular point cloud segmentation network (used eg, in [Qi et al. 2017]) is universal. The key theoretical tool used to prove the above results is an explicit characterization of all permutation equivariant polynomial layers. Lastly, we provide numerical experiments validating the theoretical results and comparing different permutation equivariant models.

Matan Atzmon, Niv Haim, Lior Yariv et al.

The level sets of neural networks represent fundamental properties such as decision boundaries of classifiers and are used to model non-linear manifold data such as curves and surfaces. Thus, methods for controlling the neural level sets could find many applications in machine learning. In this paper we present a simple and scalable approach to directly control level sets of a deep neural network. Our method consists of two parts: (i) sampling of the neural level sets, and (ii) relating the samples' positions to the network parameters. The latter is achieved by a sample network that is constructed by adding a single fixed linear layer to the original network. In turn, the sample network can be used to incorporate the level set samples into a loss function of interest. We have tested our method on three different learning tasks: improving generalization to unseen data, training networks robust to adversarial attacks, and curve and surface reconstruction from point clouds. For surface reconstruction, we produce high fidelity surfaces directly from raw 3D point clouds. When training small to medium networks to be robust to adversarial attacks we obtain robust accuracy comparable to state-of-the-art methods.

Haggai Maron, Heli Ben-Hamu, Hadar Serviansky et al.

Recently, the Weisfeiler-Lehman (WL) graph isomorphism test was used to measure the expressive power of graph neural networks (GNN). It was shown that the popular message passing GNN cannot distinguish between graphs that are indistinguishable by the 1-WL test (Morris et al. 2018; Xu et al. 2019). Unfortunately, many simple instances of graphs are indistinguishable by the 1-WL test. In search for more expressive graph learning models we build upon the recent k-order invariant and equivariant graph neural networks (Maron et al. 2019a,b) and present two results: First, we show that such k-order networks can distinguish between non-isomorphic graphs as good as the k-WL tests, which are provably stronger than the 1-WL test for k>2. This makes these models strictly stronger than message passing models. Unfortunately, the higher expressiveness of these models comes with a computational cost of processing high order tensors. Second, setting our goal at building a provably stronger, simple and scalable model we show that a reduced 2-order network containing just scaled identity operator, augmented with a single quadratic operation (matrix multiplication) has a provable 3-WL expressive power. Differently put, we suggest a simple model that interleaves applications of standard Multilayer-Perceptron (MLP) applied to the feature dimension and matrix multiplication. We validate this model by presenting state of the art results on popular graph classification and regression tasks. To the best of our knowledge, this is the first practical invariant/equivariant model with guaranteed 3-WL expressiveness, strictly stronger than message passing models.

Haggai Maron, Ethan Fetaya, Nimrod Segol et al.

Constraining linear layers in neural networks to respect symmetry transformations from a group $G$ is a common design principle for invariant networks that has found many applications in machine learning. In this paper, we consider a fundamental question that has received little attention to date: Can these networks approximate any (continuous) invariant function? We tackle the rather general case where $G\leq S_n$ (an arbitrary subgroup of the symmetric group) that acts on $\mathbb{R}^n$ by permuting coordinates. This setting includes several recent popular invariant networks. We present two main results: First, $G$-invariant networks are universal if high-order tensors are allowed. Second, there are groups $G$ for which higher-order tensors are unavoidable for obtaining universality. $G$-invariant networks consisting of only first-order tensors are of special interest due to their practical value. We conclude the paper by proving a necessary condition for the universality of $G$-invariant networks that incorporate only first-order tensors.

Niv Haim, Nimrod Segol, Heli Ben-Hamu et al.

Developing deep learning techniques for geometric data is an active and fruitful research area. This paper tackles the problem of sphere-type surface learning by developing a novel surface-to-image representation. Using this representation we are able to quickly adapt successful CNN models to the surface setting. The surface-image representation is based on a covering map from the image domain to the surface. Namely, the map wraps around the surface several times, making sure that every part of the surface is well represented in the image. Differently from previous surface-to-image representations, we provide a low distortion coverage of all surface parts in a single image. Specifically, for the use case of learning spherical signals, our representation provides a low distortion alternative to several popular spherical parameterizations used in deep learning. We have used the surface-to-image representation to apply standard CNN architectures to 3D models as well as spherical signals. We show that our method achieves state of the art or comparable results on the tasks of shape retrieval, shape classification and semantic shape segmentation.

Haggai Maron, Heli Ben-Hamu, Nadav Shamir et al.

Invariant and equivariant networks have been successfully used for learning images, sets, point clouds, and graphs. A basic challenge in developing such networks is finding the maximal collection of invariant and equivariant linear layers. Although this question is answered for the first three examples (for popular transformations, at-least), a full characterization of invariant and equivariant linear layers for graphs is not known. In this paper we provide a characterization of all permutation invariant and equivariant linear layers for (hyper-)graph data, and show that their dimension, in case of edge-value graph data, is 2 and 15, respectively. More generally, for graph data defined on k-tuples of nodes, the dimension is the k-th and 2k-th Bell numbers. Orthogonal bases for the layers are computed, including generalization to multi-graph data. The constant number of basis elements and their characteristics allow successfully applying the networks to different size graphs. From the theoretical point of view, our results generalize and unify recent advancement in equivariant deep learning. In particular, we show that our model is capable of approximating any message passing neural network Applying these new linear layers in a simple deep neural network framework is shown to achieve comparable results to state-of-the-art and to have better expressivity than previous invariant and equivariant bases.

Heli Ben-Hamu, Haggai Maron, Itay Kezurer et al.

This paper introduces a 3D shape generative model based on deep neural networks. A new image-like (i.e., tensor) data representation for genus-zero 3D shapes is devised. It is based on the observation that complicated shapes can be well represented by multiple parameterizations (charts), each focusing on a different part of the shape. The new tensor data representation is used as input to Generative Adversarial Networks for the task of 3D shape generation. The 3D shape tensor representation is based on a multi-chart structure that enjoys a shape covering property and scale-translation rigidity. Scale-translation rigidity facilitates high quality 3D shape learning and guarantees unique reconstruction. The multi-chart structure uses as input a dataset of 3D shapes (with arbitrary connectivity) and a sparse correspondence between them. The output of our algorithm is a generative model that learns the shape distribution and is able to generate novel shapes, interpolate shapes, and explore the generated shape space. The effectiveness of the method is demonstrated for the task of anatomic shape generation including human body and bone (teeth) shape generation.

Matan Atzmon, Haggai Maron, Yaron Lipman

This paper presents Point Convolutional Neural Networks (PCNN): a novel framework for applying convolutional neural networks to point clouds. The framework consists of two operators: extension and restriction, mapping point cloud functions to volumetric functions and vise-versa. A point cloud convolution is defined by pull-back of the Euclidean volumetric convolution via an extension-restriction mechanism. The point cloud convolution is computationally efficient, invariant to the order of points in the point cloud, robust to different samplings and varying densities, and translation invariant, that is the same convolution kernel is used at all points. PCNN generalizes image CNNs and allows readily adapting their architectures to the point cloud setting. Evaluation of PCNN on three central point cloud learning benchmarks convincingly outperform competing point cloud learning methods, and the vast majority of methods working with more informative shape representations such as surfaces and/or normals.

Ofer Bartal, Nati Ofir, Yaron Lipman et al.

Photometric Stereo methods seek to reconstruct the 3d shape of an object from motionless images obtained with varying illumination. Most existing methods solve a restricted problem where the physical reflectance model, such as Lambertian reflectance, is known in advance. In contrast, we do not restrict ourselves to a specific reflectance model. Instead, we offer a method that works on a wide variety of reflectances. Our approach uses a simple yet uncommonly used property of the problem - the sought after normals are points on a unit hemisphere. We present a novel embedding method that maps pixels to normals on the unit hemisphere. Our experiments demonstrate that this approach outperforms existing manifold learning methods for the task of hemisphere embedding. We further show successful reconstructions of objects from a wide variety of reflectances including smooth, rough, diffuse and specular surfaces, even in the presence of significant attached shadows. Finally, we empirically prove that under these challenging settings we obtain more accurate shape reconstructions than existing methods.

Meirav Galun, Tal Amir, Tal Hassner et al.

Finding correspondences in wide baseline setups is a challenging problem. Existing approaches have focused largely on developing better feature descriptors for correspondence and on accurate recovery of epipolar line constraints. This paper focuses on the challenging problem of finding correspondences once approximate epipolar constraints are given. We introduce a novel method that integrates a deformation model. Specifically, we formulate the problem as finding the largest number of corresponding points related by a bounded distortion map that obeys the given epipolar constraints. We show that, while the set of bounded distortion maps is not convex, the subset of maps that obey the epipolar line constraints is convex, allowing us to introduce an efficient algorithm for matching. We further utilize a robust cost function for matching and employ majorization-minimization for its optimization. Our experiments indicate that our method finds significantly more accurate maps than existing approaches.