Siamak Ravanbakhsh

Mehran Shakerinava, Motahareh Sohrabi, Siamak Ravanbakhsh et al. · mila

Weight-sharing is ubiquitous in deep learning. Motivated by this, we propose a "weight-sharing regularization" penalty on the weights $w \in \mathbb{R}^d$ of a neural network, defined as $\mathcal{R}(w) = \frac{1}{d - 1}\sum_{i > j}^d |w_i - w_j|$. We study the proximal mapping of $\mathcal{R}$ and provide an intuitive interpretation of it in terms of a physical system of interacting particles. We also parallelize existing algorithms for $\operatorname{prox}_\mathcal{R}$ (to run on GPU) and find that one of them is fast in practice but slow ($O(d)$) for worst-case inputs. Using the physical interpretation, we design a novel parallel algorithm which runs in $O(\log^3 d)$ when sufficient processors are available, thus guaranteeing fast training. Our experiments reveal that weight-sharing regularization enables fully connected networks to learn convolution-like filters even when pixels have been shuffled while convolutional neural networks fail in this setting. Our code is available on github.

Sékou-Oumar Kaba, Arnab Kumar Mondal, Yan Zhang et al.

Symmetry-based neural networks often constrain the architecture in order to achieve invariance or equivariance to a group of transformations. In this paper, we propose an alternative that avoids this architectural constraint by learning to produce canonical representations of the data. These canonicalization functions can readily be plugged into non-equivariant backbone architectures. We offer explicit ways to implement them for some groups of interest. We show that this approach enjoys universality while providing interpretable insights. Our main hypothesis, supported by our empirical results, is that learning a small neural network to perform canonicalization is better than using predefined heuristics. Our experiments show that learning the canonicalization function is competitive with existing techniques for learning equivariant functions across many tasks, including image classification, $N$-body dynamics prediction, point cloud classification and part segmentation, while being faster across the board.

Mehran Shakerinava, Siamak Ravanbakhsh · mila

The von Neumann-Morgenstern (VNM) utility theorem shows that under certain axioms of rationality, decision-making is reduced to maximizing the expectation of some utility function. We extend these axioms to increasingly structured sequential decision making settings and identify the structure of the corresponding utility functions. In particular, we show that memoryless preferences lead to a utility in the form of a per transition reward and multiplicative factor on the future return. This result motivates a generalization of Markov Decision Processes (MDPs) with this structure on the agent's returns, which we call Affine-Reward MDPs. A stronger constraint on preferences is needed to recover the commonly used cumulative sum of scalar rewards in MDPs. A yet stronger constraint simplifies the utility function for goal-seeking agents in the form of a difference in some function of states that we call potential functions. Our necessary and sufficient conditions demystify the reward hypothesis that underlies the design of rational agents in reinforcement learning by adding an axiom to the VNM rationality axioms and motivates new directions for AI research involving sequential decision making.

Jinwoo Kim, Sékou-Oumar Kaba, Jiyun Park et al.

We study the problem of transformation inversion on general Lie groups: a datum is transformed by an unknown group element, and the goal is to recover an inverse transformation that maps it back to the original data distribution. Such unknown transformations arise widely in machine learning and scientific modeling, where they can significantly distort observations. We take a probabilistic view and model the posterior over transformations as a Boltzmann distribution defined by an energy function on data space. To sample from this posterior, we introduce a diffusion process on Lie groups that keeps all updates on-manifold and only requires computations in the associated Lie algebra. Our method, Transformation-Inverting Energy Diffusion (TIED), relies on a new trivialized target-score identity that enables efficient score-based sampling of the transformation posterior. As a key application, we focus on test-time equivariance, where the objective is to improve the robustness of pretrained neural networks to input transformations. Experiments on image homographies and PDE symmetries demonstrate that TIED can restore transformed inputs to the training distribution at test time, showing improved performance over strong canonicalization and sampling baselines. Code is available at https://github.com/jw9730/tied.

Christopher Morris, Gaurav Rattan, Sandra Kiefer et al.

While (message-passing) graph neural networks have clear limitations in approximating permutation-equivariant functions over graphs or general relational data, more expressive, higher-order graph neural networks do not scale to large graphs. They either operate on $k$-order tensors or consider all $k$-node subgraphs, implying an exponential dependence on $k$ in memory requirements, and do not adapt to the sparsity of the graph. By introducing new heuristics for the graph isomorphism problem, we devise a class of universal, permutation-equivariant graph networks, which, unlike previous architectures, offer a fine-grained control between expressivity and scalability and adapt to the sparsity of the graph. These architectures lead to vastly reduced computation times compared to standard higher-order graph networks in the supervised node- and graph-level classification and regression regime while significantly improving over standard graph neural network and graph kernel architectures in terms of predictive performance.

Arnab Kumar Mondal, Siba Smarak Panigrahi, Sékou-Oumar Kaba et al.

Equivariant networks are specifically designed to ensure consistent behavior with respect to a set of input transformations, leading to higher sample efficiency and more accurate and robust predictions. However, redesigning each component of prevalent deep neural network architectures to achieve chosen equivariance is a difficult problem and can result in a computationally expensive network during both training and inference. A recently proposed alternative towards equivariance that removes the architectural constraints is to use a simple canonicalization network that transforms the input to a canonical form before feeding it to an unconstrained prediction network. We show here that this approach can effectively be used to make a large pretrained network equivariant. However, we observe that the produced canonical orientations can be misaligned with those of the training distribution, hindering performance. Using dataset-dependent priors to inform the canonicalization function, we are able to make large pretrained models equivariant while maintaining their performance. This significantly improves the robustness of these models to deterministic transformations of the data, such as rotations. We believe this equivariant adaptation of large pretrained models can help their domain-specific applications with known symmetry priors.

Sékou-Oumar Kaba, Siamak Ravanbakhsh

Supervised learning with deep models has tremendous potential for applications in materials science. Recently, graph neural networks have been used in this context, drawing direct inspiration from models for molecules. However, materials are typically much more structured than molecules, which is a feature that these models do not leverage. In this work, we introduce a class of models that are equivariant with respect to crystalline symmetry groups. We do this by defining a generalization of the message passing operations that can be used with more general permutation groups, or that can alternatively be seen as defining an expressive convolution operation on the crystal graph. Empirically, these models achieve competitive results with state-of-the-art on property prediction tasks.

Tara Akhound-Sadegh, Laurence Perreault-Levasseur, Johannes Brandstetter et al.

Symmetries have been leveraged to improve the generalization of neural networks through different mechanisms from data augmentation to equivariant architectures. However, despite their potential, their integration into neural solvers for partial differential equations (PDEs) remains largely unexplored. We explore the integration of PDE symmetries, known as Lie point symmetries, in a major family of neural solvers known as physics-informed neural networks (PINNs). We propose a loss function that informs the network about Lie point symmetries in the same way that PINN models try to enforce the underlying PDE through a loss function. Intuitively, our symmetry loss ensures that the infinitesimal generators of the Lie group conserve the PDE solutions. Effectively, this means that once the network learns a solution, it also learns the neighbouring solutions generated by Lie point symmetries. Empirical evaluations indicate that the inductive bias introduced by the Lie point symmetries of the PDEs greatly boosts the sample efficiency of PINNs.

Kusha Sareen, Mohammad Pedramfar, Sékou-Oumar Kaba et al.

Overparameterization is central to the success of deep learning, yet the mechanisms by which it improves optimization remain incompletely understood. We analyze weight-space symmetries in neural networks and show that overparameterization introduces additional symmetries that benefit optimization in two distinct ways. First, we prove that these symmetries act as a form of diagonal preconditioning on the Hessian, enabling the existence of better-conditioned minima within each equivalence class of functionally identical solutions. Second, we show that overparameterization increases the probability mass of global minima near typical initializations, making these favorable solutions more reachable. Teacher-student network experiments validate our theoretical predictions: as width increases, the Hessian trace decreases, condition numbers improve, and convergence accelerates. Our analysis provides a unified framework for understanding overparameterization and width growth as a geometric transformation of the loss landscape.

Vineet Jain, Siamak Ravanbakhsh

We present a novel perspective on goal-conditioned reinforcement learning by framing it within the context of denoising diffusion models. Analogous to the diffusion process, where Gaussian noise is used to create random trajectories that walk away from the data manifold, we construct trajectories that move away from potential goal states. We then learn a goal-conditioned policy to reverse these deviations, analogous to the score function. This approach, which we call Merlin, can reach specified goals from arbitrary initial states without learning a separate value function. In contrast to recent works utilizing diffusion models in offline RL, Merlin stands out as the first method to perform diffusion in the state space, requiring only one ``denoising" iteration per environment step. We experimentally validate our approach in various offline goal-reaching tasks, demonstrating substantial performance enhancements compared to state-of-the-art methods while improving computational efficiency over other diffusion-based RL methods by an order of magnitude. Our results suggest that this perspective on diffusion for RL is a simple and scalable approach for sequential decision making.

Arnab Kumar Mondal, Siba Smarak Panigrahi, Sai Rajeswar et al.

The accurate modeling of dynamics in interactive environments is critical for successful long-range prediction. Such a capability could advance Reinforcement Learning (RL) and Planning algorithms, but achieving it is challenging. Inaccuracies in model estimates can compound, resulting in increased errors over long horizons. We approach this problem from the lens of Koopman theory, where the nonlinear dynamics of the environment can be linearized in a high-dimensional latent space. This allows us to efficiently parallelize the sequential problem of long-range prediction using convolution while accounting for the agent's action at every time step. Our approach also enables stability analysis and better control over gradients through time. Taken together, these advantages result in significant improvement over the existing approaches, both in the efficiency and the accuracy of modeling dynamics over extended horizons. We also show that this model can be easily incorporated into dynamics modeling for model-based planning and model-free RL and report promising experimental results.

Daniel Levy, Sékou-Oumar Kaba, Carmelo Gonzales et al.

We present a natural extension to E(n)-equivariant graph neural networks that uses multiple equivariant vectors per node. We formulate the extension and show that it improves performance across different physical systems benchmark tasks, with minimal differences in runtime or number of parameters. The proposed multichannel EGNN outperforms the standard singlechannel EGNN on N-body charged particle dynamics, molecular property predictions, and predicting the trajectories of solar system bodies. Given the additional benefits and minimal additional cost of multi-channel EGNN, we suggest that this extension may be of practical use to researchers working in machine learning for the physical sciences

Mehran Shakerinava, Behnoush Khavari, Siamak Ravanbakhsh et al.

State-Space Models (SSMs) have recently been shown to achieve strong empirical performance on a variety of long-range sequence modeling tasks while remaining efficient and highly-parallelizable. However, the theoretical understanding of their expressive power remains limited. In this work, we study the expressivity of input-Dependent Complex-valued Diagonal (DCD) SSMs on sequential state-tracking tasks. We show that single-layer DCD SSMs cannot express state-tracking of any non-Abelian group at finite precision. More generally, we show that $k$-layer DCD SSMs can express state-tracking of a group if and only if that group has a subnormal series of length $k$, with Abelian factors. That is, we identify the precise expressivity range of $k$-layer DCD SSMs within the solvable groups. Empirically, we find that multi-layer models often fail to learn state-tracking for non-Abelian groups, highlighting a gap between expressivity and learnability.

Tianwei Ni, Esther Derman, Vineet Jain et al.

Popular offline reinforcement learning (RL) methods rely on conservatism, either by penalizing out-of-dataset actions or by restricting rollout horizons. In this work, we question the universality of this principle and instead revisit a complementary one: a Bayesian perspective. Rather than enforcing conservatism, the Bayesian approach tackles epistemic uncertainty in offline data by modeling a posterior distribution over plausible world models and training a history-dependent agent to maximize expected rewards, enabling test-time generalization. We first illustrate, in a bandit setting, that Bayesianism excels on low-quality datasets where conservatism fails. We then scale this principle to realistic tasks and show that long-horizon planning is critical for reducing value overestimation once conservatism is removed. To make this feasible, we introduce key design choices for performing and learning from long-horizon rollouts while controlling compounding errors. These yield our algorithm, NEUBAY, grounded in the neutral Bayesian principle. On D4RL and NeoRL benchmarks, NEUBAY generally matches or surpasses leading conservative algorithms, achieving new state-of-the-art on 7 datasets. Notably, it succeeds with rollout horizons of several hundred steps, contrary to dominant practice. Finally, we characterize datasets by quality and coverage, showing when NEUBAY is preferable to conservative methods. Together, we argue NEUBAY lays the foundation for a new practical direction in offline and model-based RL.

Sékou-Oumar Kaba, Kusha Sareen, Daniel Levy et al.

Effectively leveraging prior knowledge of a system's physics is crucial for applications of machine learning to scientific domains. Previous approaches mostly focused on incorporating physical insights at the architectural level. In this paper, we propose a framework to leverage physical information directly into the loss function for prediction and generative modeling tasks on systems like molecules and spins. We derive energy loss functions assuming that each data sample is in thermal equilibrium with respect to an approximate energy landscape. By using the reverse KL divergence with a Boltzmann distribution around the data, we obtain the loss as an energy difference between the data and the model predictions. This perspective also recasts traditional objectives like MSE as energy-based, but with a physically meaningless energy. In contrast, our formulation yields physically grounded loss functions with gradients that better align with valid configurations, while being architecture-agnostic and computationally efficient. The energy loss functions also inherently respect physical symmetries. We demonstrate our approach on molecular generation and spin ground-state prediction and report significant improvements over baselines.

Tara Akhound-Sadegh, Jungyoon Lee, Avishek Joey Bose et al.

Sampling efficiently from a target unnormalized probability density remains a core challenge, with relevance across countless high-impact scientific applications. A promising approach towards this challenge is the design of amortized samplers that borrow key ideas, such as probability path design, from state-of-the-art generative diffusion models. However, all existing diffusion-based samplers remain unable to draw samples from distributions at the scale of even simple molecular systems. In this paper, we propose Progressive Inference-Time Annealing (PITA), a novel framework to learn diffusion-based samplers that combines two complementary interpolation techniques: I.) Annealing of the Boltzmann distribution and II.) Diffusion smoothing. PITA trains a sequence of diffusion models from high to low temperatures by sequentially training each model at progressively higher temperatures, leveraging engineered easy access to samples of the temperature-annealed target density. In the subsequent step, PITA enables simulating the trained diffusion model to procure training samples at a lower temperature for the next diffusion model through inference-time annealing using a novel Feynman-Kac PDE combined with Sequential Monte Carlo. Empirically, PITA enables, for the first time, equilibrium sampling of N-body particle systems, Alanine Dipeptide, and tripeptides in Cartesian coordinates with dramatically lower energy function evaluations. Code available at: https://github.com/taraak/pita

Thuan Trang, Nhat Khang Ngo, Daniel Levy et al.

Triangular meshes are widely used to represent three-dimensional objects. As a result, many recent works have address the need for geometric deep learning on 3D mesh. However, we observe that the complexities in many of these architectures does not translate to practical performance, and simple deep models for geometric graphs are competitive in practice. Motivated by this observation, we minimally extend the update equations of E(n)-Equivariant Graph Neural Networks (EGNNs) (Satorras et al., 2021) to incorporate mesh face information, and further improve it to account for long-range interactions through hierarchy. The resulting architecture, Equivariant Mesh Neural Network (EMNN), outperforms other, more complicated equivariant methods on mesh tasks, with a fast run-time and no expensive pre-processing. Our implementation is available at https://github.com/HySonLab/EquiMesh

Mehran Shakerinava, Siamak Ravanbakhsh

Pixelizations of Platonic solids such as the cube and icosahedron have been widely used to represent spherical data, from climate records to Cosmic Microwave Background maps. Platonic solids have well-known global symmetries. Once we pixelize each face of the solid, each face also possesses its own local symmetries in the form of Euclidean isometries. One way to combine these symmetries is through a hierarchy. However, this approach does not adequately model the interplay between the two levels of symmetry transformations. We show how to model this interplay using ideas from group theory, identify the equivariant linear maps, and introduce equivariant padding that respects these symmetries. Deep networks that use these maps as their building blocks generalize gauge equivariant CNNs on pixelized spheres. These deep networks achieve state-of-the-art results on semantic segmentation for climate data and omnidirectional image processing. Code is available at https://git.io/JGiZA.

Tara Akhound-Sadegh, Jarrid Rector-Brooks, Avishek Joey Bose et al.

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

Daniel Levy, Siba Smarak Panigrahi, Sékou-Oumar Kaba et al. · deepmind

Generating novel crystalline materials has the potential to lead to advancements in fields such as electronics, energy storage, and catalysis. The defining characteristic of crystals is their symmetry, which plays a central role in determining their physical properties. However, existing crystal generation methods either fail to generate materials that display the symmetries of real-world crystals, or simply replicate the symmetry information from examples in a database. To address this limitation, we propose SymmCD, a novel diffusion-based generative model that explicitly incorporates crystallographic symmetry into the generative process. We decompose crystals into two components and learn their joint distribution through diffusion: 1) the asymmetric unit, the smallest subset of the crystal which can generate the whole crystal through symmetry transformations, and; 2) the symmetry transformations needed to be applied to each atom in the asymmetric unit. We also use a novel and interpretable representation for these transformations, enabling generalization across different crystallographic symmetry groups. We showcase the competitive performance of SymmCD on a subset of the Materials Project, obtaining diverse and valid crystals with realistic symmetries and predicted properties.

Sékou-Oumar Kaba, Siamak Ravanbakhsh

Using symmetry as an inductive bias in deep learning has been proven to be a principled approach for sample-efficient model design. However, the relationship between symmetry and the imperative for equivariance in neural networks is not always obvious. Here, we analyze a key limitation that arises in equivariant functions: their incapacity to break symmetry at the level of individual data samples. In response, we introduce a novel notion of 'relaxed equivariance' that circumvents this limitation. We further demonstrate how to incorporate this relaxation into equivariant multilayer perceptrons (E-MLPs), offering an alternative to the noise-injection method. The relevance of symmetry breaking is then discussed in various application domains: physics, graph representation learning, combinatorial optimization and equivariant decoding.

Vineet Jain, Kusha Sareen, Mohammad Pedramfar et al.

Adapting a pretrained diffusion model to new objectives at inference time remains an open problem in generative modeling. Existing steering methods suffer from inaccurate value estimation, especially at high noise levels, which biases guidance. Moreover, information from past runs is not reused to improve sample quality, resulting in inefficient use of compute. Inspired by the success of Monte Carlo Tree Search, we address these limitations by casting inference-time alignment as a search problem that reuses past computations. We introduce a tree-based approach that samples from the reward-aligned target density by propagating terminal rewards back through the diffusion chain and iteratively refining value estimates with each additional generation. Our proposed method, Diffusion Tree Sampling (DTS), produces asymptotically exact samples from the target distribution in the limit of infinite rollouts, and its greedy variant, Diffusion Tree Search (DTS$^\star$), performs a global search for high reward samples. On MNIST and CIFAR-10 class-conditional generation, DTS matches the FID of the best-performing baseline with up to $10\times$ less compute. In text-to-image generation and language completion tasks, DTS$^\star$ effectively searches for high reward samples that match best-of-N with up to $5\times$ less compute. By reusing information from previous generations, we get an anytime algorithm that turns additional compute into steadily better samples, providing a scalable approach for inference-time alignment of diffusion models.

Kusha Sareen, Daniel Levy, Arnab Kumar Mondal et al.

Generative modeling of symmetric densities has a range of applications in AI for science, from drug discovery to physics simulations. The existing generative modeling paradigm for invariant densities combines an invariant prior with an equivariant generative process. However, we observe that this technique is not necessary and has several drawbacks resulting from the limitations of equivariant networks. Instead, we propose to model a learned slice of the density so that only one representative element per orbit is learned. To accomplish this, we learn a group-equivariant canonicalization network that maps training samples to a canonical pose and train a non-equivariant generative model over these canonicalized samples. We implement this idea in the context of diffusion models. Our preliminary experimental results on molecular modeling are promising, demonstrating improved sample quality and faster inference time.

Khang Ngo, Siamak Ravanbakhsh

We present an empirical study in the geometric task of learning interatomic potentials, which shows equivariance matters even more at larger scales; we show a clear power-law scaling behaviour with respect to data, parameters and compute with ``architecture-dependent exponents''. In particular, we observe that equivariant architectures, which leverage task symmetry, scale better than non-equivariant models. Moreover, among equivariant architectures, higher-order representations translate to better scaling exponents. Our analysis also suggests that for compute-optimal training, the data and model sizes should scale in tandem regardless of the architecture. At a high level, these results suggest that, contrary to common belief, we should not leave it to the model to discover fundamental inductive biases such as symmetry, especially as we scale, because they change the inherent difficulty of the task and its scaling laws.

Behnoush Khavari, Mehran Shakerinava, Jayesh Khullar et al.

Recent work has shown that LRNN models such as S4D, Mamba, and DeltaNet lack state-tracking capability due to either time-invariant transition matrices or restricted eigenvalue ranges. To address this, input-dependent transition matrices, particularly those that are complex or non-triangular, have been proposed to enhance SSM performance on such tasks. While existing theorems demonstrate that both input-independent and non-negative SSMs are incapable of solving simple state-tracking tasks, such as parity, regardless of depth, they do not explore whether combining these two types in a multilayer SSM could help. We investigate this question for efficient SSMs with diagonal transition matrices and show that such combinations still fail to solve parity. This implies that a recurrence layer must both be input-dependent and include negative eigenvalues. Our experiments support this conclusion by analyzing an SSM model that combines S4D and Mamba layers.

Mohammad Pedramfar, Siamak Ravanbakhsh

This paper introduces the framework of multi-armed sampling, as the sampling counterpart to the optimization problem of multi-arm bandits. Our primary motivation is to rigorously examine the exploration-exploitation trade-off in the context of sampling. We systematically define plausible notions of regret for this framework and establish corresponding lower bounds. We then propose a simple algorithm that achieves these optimal regret bounds. Our theoretical results demonstrate that in contrast to optimization, sampling does not require exploration. To further connect our findings with those of multi-armed bandits, we define a continuous family of problems and associated regret measures that smoothly interpolates and unifies multi-armed sampling and multi-armed bandit problems using a temperature parameter. We believe the multi-armed sampling framework, and our findings in this setting can have a foundational role in the study of sampling including recent neural samplers, akin to the role of multi-armed bandits in reinforcement learning. In particular, our work sheds light on the need for exploration and the convergence properties of algorithm for entropy-regularized reinforcement learning, fine-tuning of pretrained models and reinforcement learning with human feedback (RLHF).

Mehran Shakerinava, Siamak Ravanbakhsh, Adam Oberman

Recent work has formalized the reward hypothesis through the lens of expected utility theory, by interpreting reward as utility. Hausner's foundational work showed that dropping the continuity axiom leads to a generalization of expected utility theory where utilities are lexicographically ordered vectors of arbitrary dimension. In this paper, we extend this result by identifying a simple and practical condition under which preferences cannot be represented by scalar rewards, necessitating a 2-dimensional reward function. We provide a full characterization of such reward functions, as well as the general d-dimensional case, in Markov Decision Processes (MDPs) under a memorylessness assumption on preferences. Furthermore, we show that optimal policies in this setting retain many desirable properties of their scalar-reward counterparts, while in the Constrained MDP (CMDP) setting -- another common multiobjective setting -- they do not.

Xiusi Li, Sékou-Oumar Kaba, Siamak Ravanbakhsh

Causal representation learning (CRL) enhances machine learning models' robustness and generalizability by learning structural causal models associated with data-generating processes. We focus on a family of CRL methods that uses contrastive data pairs in the observable space, generated before and after a random, unknown intervention, to identify the latent causal model. (Brehmer et al., 2022) showed that this is indeed possible, given that all latent variables can be intervened on individually. However, this is a highly restrictive assumption in many systems. In this work, we instead assume interventions on arbitrary subsets of latent variables, which is more realistic. We introduce a theoretical framework that calculates the degree to which we can identify a causal model, given a set of possible interventions, up to an abstraction that describes the system at a higher level of granularity.

Victor Livernoche, Vineet Jain, Yashar Hezaveh et al.

Known for their impressive performance in generative modeling, diffusion models are attractive candidates for density-based anomaly detection. This paper investigates different variations of diffusion modeling for unsupervised and semi-supervised anomaly detection. In particular, we find that Denoising Diffusion Probability Models (DDPM) are performant on anomaly detection benchmarks yet computationally expensive. By simplifying DDPM in application to anomaly detection, we are naturally led to an alternative approach called Diffusion Time Estimation (DTE). DTE estimates the distribution over diffusion time for a given input and uses the mode or mean of this distribution as the anomaly score. We derive an analytical form for this density and leverage a deep neural network to improve inference efficiency. Through empirical evaluations on the ADBench benchmark, we demonstrate that all diffusion-based anomaly detection methods perform competitively for both semi-supervised and unsupervised settings. Notably, DTE achieves orders of magnitude faster inference time than DDPM, while outperforming it on this benchmark. These results establish diffusion-based anomaly detection as a scalable alternative to traditional methods and recent deep-learning techniques for standard unsupervised and semi-supervised anomaly detection settings.

Mehran Shakerinava, Arnab Kumar Mondal, Siamak Ravanbakhsh

We present a simple non-generative approach to deep representation learning that seeks equivariant deep embedding through simple objectives. In contrast to existing equivariant networks, our transformation coding approach does not constrain the choice of the feed-forward layer or the architecture and allows for an unknown group action on the input space. We introduce several such transformation coding objectives for different Lie groups such as the Euclidean, Orthogonal and the Unitary groups. When using product groups, the representation is decomposed and disentangled. We show that the presence of additional information on different transformations improves disentanglement in transformation coding. We evaluate the representations learnt by transformation coding both qualitatively and quantitatively on downstream tasks, including reinforcement learning.

Renhao Wang, Marjan Albooyeh, Siamak Ravanbakhsh

While using invariant and equivariant maps, it is possible to apply deep learning to a range of primitive data structures, a formalism for dealing with hierarchy is lacking. This is a significant issue because many practical structures are hierarchies of simple building blocks; some examples include sequences of sets, graphs of graphs, or multiresolution images. Observing that the symmetry of a hierarchical structure is the "wreath product" of symmetries of the building blocks, we express the equivariant map for the hierarchy using an intuitive combination of the equivariant linear layers of the building blocks. More generally, we show that any equivariant map for the hierarchy has this form. To demonstrate the effectiveness of this approach to model design, we consider its application in the semantic segmentation of point-cloud data. By voxelizing the point cloud, we impose a hierarchy of translation and permutation symmetries on the data and report state-of-the-art on Semantic3D, S3DIS, and vKITTI, that include some of the largest real-world point-cloud benchmarks.

Siamak Ravanbakhsh

Group invariant and equivariant Multilayer Perceptrons (MLP), also known as Equivariant Networks, have achieved remarkable success in learning on a variety of data structures, such as sequences, images, sets, and graphs. Using tools from group theory, this paper proves the universality of a broad class of equivariant MLPs with a single hidden layer. In particular, it is shown that having a hidden layer on which the group acts regularly is sufficient for universal equivariance (invariance). A corollary is unconditional universality of equivariant MLPs for Abelian groups, such as CNNs with a single hidden layer. A second corollary is the universality of equivariant MLPs with a high-order hidden layer, where we give both group-agnostic bounds and means for calculating group-specific bounds on the order of hidden layer that guarantees universal equivariance (invariance).

Marjan Albooyeh, Daniele Bertolini, Siamak Ravanbakhsh

Sparse incidence tensors can represent a variety of structured data. For example, we may represent attributed graphs using their node-node, node-edge, or edge-edge incidence matrices. In higher dimensions, incidence tensors can represent simplicial complexes and polytopes. In this paper, we formalize incidence tensors, analyze their structure, and present the family of equivariant networks that operate on them. We show that any incidence tensor decomposes into invariant subsets. This decomposition, in turn, leads to a decomposition of the corresponding equivariant linear maps, for which we prove an efficient pooling-and-broadcasting implementation.

Devon Graham, Junhao Wang, Siamak Ravanbakhsh

The relational model is a ubiquitous representation of big-data, in part due to its extensive use in databases. In this paper, we propose the Equivariant Entity-Relationship Network (EERN), which is a Multilayer Perceptron equivariant to the symmetry transformations of the Entity-Relationship model. To this end, we identify the most expressive family of linear maps that are exactly equivariant to entity relationship symmetries, and further show that they subsume recently introduced equivariant maps for sets, exchangeable tensors, and graphs. The proposed feed-forward layer has linear complexity in the data and can be used for both inductive and transductive reasoning about relational databases, including database embedding, and the prediction of missing records. This provides a principled theoretical foundation for the application of deep learning to one of the most abundant forms of data. Empirically, EERN outperforms different variants of coupled matrix tensor factorization in both synthetic and real-data experiments.

Bahare Fatemi, Siamak Ravanbakhsh, David Poole

Knowledge graphs are used to represent relational information in terms of triples. To enable learning about domains, embedding models, such as tensor factorization models, can be used to make predictions of new triples. Often there is background taxonomic information (in terms of subclasses and subproperties) that should also be taken into account. We show that existing fully expressive (a.k.a. universal) models cannot provably respect subclass and subproperty information. We show that minimal modifications to an existing knowledge graph completion method enables injection of taxonomic information. Moreover, we prove that our model is fully expressive, assuming a lower-bound on the size of the embeddings. Experimental results on public knowledge graphs show that despite its simplicity our approach is surprisingly effective.

Siyu He, Yin Li, Yu Feng et al.

Matter evolved under influence of gravity from minuscule density fluctuations. Non-perturbative structure formed hierarchically over all scales, and developed non-Gaussian features in the Universe, known as the Cosmic Web. To fully understand the structure formation of the Universe is one of the holy grails of modern astrophysics. Astrophysicists survey large volumes of the Universe and employ a large ensemble of computer simulations to compare with the observed data in order to extract the full information of our own Universe. However, to evolve trillions of galaxies over billions of years even with the simplest physics is a daunting task. We build a deep neural network, the Deep Density Displacement Model (hereafter D$^3$M), to predict the non-linear structure formation of the Universe from simple linear perturbation theory. Our extensive analysis, demonstrates that D$^3$M outperforms the second order perturbation theory (hereafter 2LPT), the commonly used fast approximate simulation method, in point-wise comparison, 2-point correlation, and 3-point correlation. We also show that D$^3$M is able to accurately extrapolate far beyond its training data, and predict structure formation for significantly different cosmological parameters. Our study proves, for the first time, that deep learning is a practical and accurate alternative to approximate simulations of the gravitational structure formation of the Universe.

Sumedha Singla, Mingming Gong, Siamak Ravanbakhsh et al.

We propose an attention-based method that aggregates local image features to a subject-level representation for predicting disease severity. In contrast to classical deep learning that requires a fixed dimensional input, our method operates on a set of image patches; hence it can accommodate variable length input image without image resizing. The model learns a clinically interpretable subject-level representation that is reflective of the disease severity. Our model consists of three mutually dependent modules which regulate each other: (1) a discriminative network that learns a fixed-length representation from local features and maps them to disease severity; (2) an attention mechanism that provides interpretability by focusing on the areas of the anatomy that contribute the most to the prediction task; and (3) a generative network that encourages the diversity of the local latent features. The generative term ensures that the attention weights are non-degenerate while maintaining the relevance of the local regions to the disease severity. We train our model end-to-end in the context of a large-scale lung CT study of Chronic Obstructive Pulmonary Disease (COPD). Our model gives state-of-the art performance in predicting clinical measures of severity for COPD. The distribution of the attention provides the regional relevance of lung tissue to the clinical measurements.

Jason Hartford, Devon R Graham, Kevin Leyton-Brown et al.

We use deep learning to model interactions across two or more sets of objects, such as user-movie ratings, protein-drug bindings, or ternary user-item-tag interactions. The canonical representation of such interactions is a matrix (or a higher-dimensional tensor) with an exchangeability property: the encoding's meaning is not changed by permuting rows or columns. We argue that models should hence be Permutation Equivariant (PE): constrained to make the same predictions across such permutations. We present a parameter-sharing scheme and prove that it could not be made any more expressive without violating PE. This scheme yields three benefits. First, we demonstrate state-of-the-art performance on multiple matrix completion benchmarks. Second, our models require a number of parameters independent of the numbers of objects, and thus scale well to large datasets. Third, models can be queried about new objects that were not available at training time, but for which interactions have since been observed. In experiments, our models achieved surprisingly good generalization performance on this matrix extrapolation task, both within domains (e.g., new users and new movies drawn from the same distribution used for training) and even across domains (e.g., predicting music ratings after training on movies).

Siamak Ravanbakhsh, Junier Oliva, Sebastien Fromenteau et al.

A grand challenge of the 21st century cosmology is to accurately estimate the cosmological parameters of our Universe. A major approach to estimating the cosmological parameters is to use the large-scale matter distribution of the Universe. Galaxy surveys provide the means to map out cosmic large-scale structure in three dimensions. Information about galaxy locations is typically summarized in a "single" function of scale, such as the galaxy correlation function or power-spectrum. We show that it is possible to estimate these cosmological parameters directly from the distribution of matter. This paper presents the application of deep 3D convolutional networks to volumetric representation of dark-matter simulations as well as the results obtained using a recently proposed distribution regression framework, showing that machine learning techniques are comparable to, and can sometimes outperform, maximum-likelihood point estimates using "cosmological models". This opens the way to estimating the parameters of our Universe with higher accuracy.

Manzil Zaheer, Satwik Kottur, Siamak Ravanbakhsh et al.

We study the problem of designing models for machine learning tasks defined on \emph{sets}. In contrast to traditional approach of operating on fixed dimensional vectors, we consider objective functions defined on sets that are invariant to permutations. Such problems are widespread, ranging from estimation of population statistics \cite{poczos13aistats}, to anomaly detection in piezometer data of embankment dams \cite{Jung15Exploration}, to cosmology \cite{Ntampaka16Dynamical,Ravanbakhsh16ICML1}. Our main theorem characterizes the permutation invariant functions and provides a family of functions to which any permutation invariant objective function must belong. This family of functions has a special structure which enables us to design a deep network architecture that can operate on sets and which can be deployed on a variety of scenarios including both unsupervised and supervised learning tasks. We also derive the necessary and sufficient conditions for permutation equivariance in deep models. We demonstrate the applicability of our method on population statistic estimation, point cloud classification, set expansion, and outlier detection.

Siamak Ravanbakhsh, Jeff Schneider, Barnabas Poczos

We propose to study equivariance in deep neural networks through parameter symmetries. In particular, given a group $\mathcal{G}$ that acts discretely on the input and output of a standard neural network layer $φ_{W}: \Re^{M} \to \Re^{N}$, we show that $φ_{W}$ is equivariant with respect to $\mathcal{G}$-action iff $\mathcal{G}$ explains the symmetries of the network parameters $W$. Inspired by this observation, we then propose two parameter-sharing schemes to induce the desirable symmetry on $W$. Our procedures for tying the parameters achieve $\mathcal{G}$-equivariance and, under some conditions on the action of $\mathcal{G}$, they guarantee sensitivity to all other permutation groups outside $\mathcal{G}$.

Siamak Ravanbakhsh, Jeff Schneider, Barnabas Poczos

We introduce a simple permutation equivariant layer for deep learning with set structure.This type of layer, obtained by parameter-sharing, has a simple implementation and linear-time complexity in the size of each set. We use deep permutation-invariant networks to perform point-could classification and MNIST-digit summation, where in both cases the output is invariant to permutations of the input. In a semi-supervised setting, where the goal is make predictions for each instance within a set, we demonstrate the usefulness of this type of layer in set-outlier detection as well as semi-supervised learning with clustering side-information.

Chun-Liang Li, Siamak Ravanbakhsh, Barnabas Poczos

Restricted Boltzmann Machine (RBM) is a bipartite graphical model that is used as the building block in energy-based deep generative models. Due to numerical stability and quantifiability of the likelihood, RBM is commonly used with Bernoulli units. Here, we consider an alternative member of exponential family RBM with leaky rectified linear units -- called leaky RBM. We first study the joint and marginal distributions of leaky RBM under different leakiness, which provides us important insights by connecting the leaky RBM model and truncated Gaussian distributions. The connection leads us to a simple yet efficient method for sampling from this model, where the basic idea is to anneal the leakiness rather than the energy; -- i.e., start from a fully Gaussian/Linear unit and gradually decrease the leakiness over iterations. This serves as an alternative to the annealing of the temperature parameter and enables numerical estimation of the likelihood that are more efficient and more accurate than the commonly used annealed importance sampling (AIS). We further demonstrate that the proposed sampling algorithm enjoys faster mixing property than contrastive divergence algorithm, which benefits the training without any additional computational cost.

Siamak Ravanbakhsh, Francois Lanusse, Rachel Mandelbaum et al.

Understanding the nature of dark energy, the mysterious force driving the accelerated expansion of the Universe, is a major challenge of modern cosmology. The next generation of cosmological surveys, specifically designed to address this issue, rely on accurate measurements of the apparent shapes of distant galaxies. However, shape measurement methods suffer from various unavoidable biases and therefore will rely on a precise calibration to meet the accuracy requirements of the science analysis. This calibration process remains an open challenge as it requires large sets of high quality galaxy images. To this end, we study the application of deep conditional generative models in generating realistic galaxy images. In particular we consider variations on conditional variational autoencoder and introduce a new adversarial objective for training of conditional generative networks. Our results suggest a reliable alternative to the acquisition of expensive high quality observations for generating the calibration data needed by the next generation of cosmological surveys.

Siamak Ravanbakhsh, Barnabas Poczos, Jeff Schneider et al.

We propose a Laplace approximation that creates a stochastic unit from any smooth monotonic activation function, using only Gaussian noise. This paper investigates the application of this stochastic approximation in training a family of Restricted Boltzmann Machines (RBM) that are closely linked to Bregman divergences. This family, that we call exponential family RBM (Exp-RBM), is a subset of the exponential family Harmoniums that expresses family members through a choice of smooth monotonic non-linearity for each neuron. Using contrastive divergence along with our Gaussian approximation, we show that Exp-RBM can learn useful representations using novel stochastic units.

Siamak Ravanbakhsh, Barnabas Poczos, Russell Greiner

Boolean matrix factorization and Boolean matrix completion from noisy observations are desirable unsupervised data-analysis methods due to their interpretability, but hard to perform due to their NP-hardness. We treat these problems as maximum a posteriori inference problems in a graphical model and present a message passing approach that scales linearly with the number of observations and factors. Our empirical study demonstrates that message passing is able to recover low-rank Boolean matrices, in the boundaries of theoretically possible recovery and compares favorably with state-of-the-art in real-world applications, such collaborative filtering with large-scale Boolean data.

Siamak Ravanbakhsh

Graphical models use the intuitive and well-studied methods of graph theory to implicitly represent dependencies between variables in large systems. They can model the global behaviour of a complex system by specifying only local factors. This thesis studies inference in discrete graphical models from an algebraic perspective and the ways inference can be used to express and approximate NP-hard combinatorial problems. We investigate the complexity and reducibility of various inference problems, in part by organizing them in an inference hierarchy. We then investigate tractable approximations for a subset of these problems using distributive law in the form of message passing. The quality of the resulting message passing procedure, called Belief Propagation (BP), depends on the influence of loops in the graphical model. We contribute to three classes of approximations that improve BP for loopy graphs A) loop correction techniques; B) survey propagation, another message passing technique that surpasses BP in some settings; and C) hybrid methods that interpolate between deterministic message passing and Markov Chain Monte Carlo inference. We then review the existing message passing solutions and provide novel graphical models and inference techniques for combinatorial problems under three broad classes: A) constraint satisfaction problems such as satisfiability, coloring, packing, set / clique-cover and dominating / independent set and their optimization counterparts; B) clustering problems such as hierarchical clustering, K-median, K-clustering, K-center and modularity optimization; C) problems over permutations including assignment, graph morphisms and alignment, finding symmetries and traveling salesman problem. In many cases we show that message passing is able to find solutions that are either near optimal or favourably compare with today's state-of-the-art approaches.

Siamak Ravanbakhsh, Russell Greiner

This paper studies the form and complexity of inference in graphical models using the abstraction offered by algebraic structures. In particular, we broadly formalize inference problems in graphical models by viewing them as a sequence of operations based on commutative semigroups. We then study the computational complexity of inference by organizing various problems into an "inference hierarchy". When the underlying structure of an inference problem is a commutative semiring -- i.e. a combination of two commutative semigroups with the distributive law -- a message passing procedure called belief propagation can leverage this distributive law to perform polynomial-time inference for certain problems. After establishing the NP-hardness of inference in any commutative semiring, we investigate the relation between algebraic properties in this setting and further show that polynomial-time inference using distributive law does not (trivially) extend to inference problems that are expressed using more than two commutative semigroups. We then extend the algebraic treatment of message passing procedures to survey propagation, providing a novel perspective using a combination of two commutative semirings. This formulation generalizes the application of survey propagation to new settings.

Siamak Ravanbakhsh, Philip Liu, Trent Bjorndahl et al.

Many diseases cause significant changes to the concentrations of small molecules (aka metabolites) that appear in a person's biofluids, which means such diseases can often be readily detected from a person's "metabolic profile". This information can be extracted from a biofluid's NMR spectrum. Today, this is often done manually by trained human experts, which means this process is relatively slow, expensive and error-prone. This paper presents a tool, Bayesil, that can quickly, accurately and autonomously produce a complex biofluid's (e.g., serum or CSF) metabolic profile from a 1D1H NMR spectrum. This requires first performing several spectral processing steps then matching the resulting spectrum against a reference compound library, which contains the "signatures" of each relevant metabolite. Many of these steps are novel algorithms and our matching step views spectral matching as an inference problem within a probabilistic graphical model that rapidly approximates the most probable metabolic profile. Our extensive studies on a diverse set of complex mixtures, show that Bayesil can autonomously find the concentration of all NMR-detectable metabolites accurately (~90% correct identification and ~10% quantification error), in <5minutes on a single CPU. These results demonstrate that Bayesil is the first fully-automatic publicly-accessible system that provides quantitative NMR spectral profiling effectively -- with an accuracy that meets or exceeds the performance of trained experts. We anticipate this tool will usher in high-throughput metabolomics and enable a wealth of new applications of NMR in clinical settings. Available at http://www.bayesil.ca.

Siamak Ravanbakhsh, Reihaneh Rabbany, Russell Greiner

The cutting plane method is an augmentative constrained optimization procedure that is often used with continuous-domain optimization techniques such as linear and convex programs. We investigate the viability of a similar idea within message passing -- which produces integral solutions -- in the context of two combinatorial problems: 1) For Traveling Salesman Problem (TSP), we propose a factor-graph based on Held-Karp formulation, with an exponential number of constraint factors, each of which has an exponential but sparse tabular form. 2) For graph-partitioning (a.k.a., community mining) using modularity optimization, we introduce a binary variable model with a large number of constraints that enforce formation of cliques. In both cases we are able to derive surprisingly simple message updates that lead to competitive solutions on benchmark instances. In particular for TSP we are able to find near-optimal solutions in the time that empirically grows with N^3, demonstrating that augmentation is practical and efficient.