Max Welling

University of Amsterdam | UVA · Department of Computer Systems

It has long been known in both neuroscience and AI that ``binding'' between neurons leads to a form of competitive learning where representations are compressed in order to represent more abstract concepts in deeper layers of the network. More recently, it was also hypothesized that dynamic (spatiotemporal) representations play an important role in...

There is now substantial evidence for traveling waves and other structured spatiotemporal recurrent neural dynamics in cortical structures; but these observations have typically been difficult to reconcile with notions of topographically organized selectivity and feedforward receptive fields. We introduce a new 'spacetime' perspective on neural com...

Deep learning foundation models are revolutionizing many facets of science by leveraging vast amounts of data to learn general-purpose representations that can be adapted to tackle diverse downstream tasks. Foundation models hold the promise to also transform our ability to model our planet and its subsystems by exploiting the vast expanse of Earth...

Fragment-based drug discovery has been an effective paradigm in early-stage drug development. An open challenge in this area is designing linkers between disconnected molecular fragments of interest to obtain chemically relevant candidate drug molecules. In this work, we propose DiffLinker, an E(3)-equivariant three-dimensional conditional diffusio...

The pandemic in 2020 and 2021 had enormous economic and societal consequences, and studies show that contact tracing algorithms can be key in the early containment of the virus. While large strides have been made towards more effective contact tracing algorithms, we argue that privacy concerns currently hold deployment back. The essence of a contac...

Pool-based active learning (AL) is a promising technology for increasing data-efficiency of machine learning models. However, surveys show that performance of recent AL methods is very sensitive to the choice of dataset and training setting, making them unsuitable for general application. In order to tackle this problem, the field Learning Active L...

In the past years, the application of neural networks as an alternative to classical numerical methods to solve Partial Differential Equations has emerged as a potential paradigm shift in this century-old mathematical field. However, in terms of practical applicability, computational cost remains a substantial bottleneck. Classical approaches try t...

Solving the quantum many-body Schr\"odinger equation is a fundamental and challenging problem in the fields of quantum physics, quantum chemistry, and material sciences. One of the common computational approaches to this problem is Quantum Variational Monte Carlo (QVMC), in which ground-state solutions are obtained by minimizing the energy of the s...

The binding problem in human cognition, concerning how the brain represents and connects objects within a fixed network of neural connections, remains a subject of intense debate. Most machine learning efforts addressing this issue in an unsupervised setting have focused on slot-based methods, which may be limiting due to their discrete nature and...

Quantum error correction is a critical component for scaling up quantum computing. Given a quantum code, an optimal decoder maps the measured code violations to the most likely error that occurred, but its cost scales exponentially with the system size. Neural network decoders are an appealing solution since they can learn from data an efficient ap...

We propose Geometric Clifford Algebra Networks (GCANs) that are based on symmetry group transformations using geometric (Clifford) algebras. GCANs are particularly well-suited for representing and manipulating geometric transformations, often found in dynamical systems. We first review the quintessence of modern (plane-based) geometric algebra, whi...

Structure-based drug design (SBDD) aims to design small-molecule ligands that bind with high affinity and specificity to pre-determined protein targets. Traditional SBDD pipelines start with large-scale docking of compound libraries from public databases, thus limiting the exploration of chemical space to existent previously studied regions. Recent...

Fragment-based drug discovery has been an effective paradigm in early-stage drug development. An open challenge in this area is designing linkers between disconnected molecular fragments of interest to obtain chemically-relevant candidate drug molecules. In this work, we propose DiffLinker, an E(3)-equivariant 3D-conditional diffusion model for mol...

Efficiency and robustness are increasingly needed for applications on 3D point clouds, with the ubiquitous use of edge devices in scenarios like autonomous driving and robotics, which often demand real-time and reliable responses. The paper tackles the challenge by designing a general framework to construct 3D learning architectures with SO(3) equi...

Partial differential equations (PDEs) see widespread use in sciences and engineering to describe simulation of physical processes as scalar and vector fields interacting and coevolving over time. Due to the computationally expensive nature of their standard solution methods, neural PDE surrogates have become an active research topic to accelerate t...

Macro placement is the problem of placing memory blocks on a chip canvas. It can be formulated as a combinatorial optimization problem over sequence pairs, a representation which describes the relative positions of macros. Solving this problem is particularly challenging since the objective function is expensive to evaluate. In this paper, we devel...

We consider the problem of Sampling Transition Paths. Given two metastable conformational states of a molecular system, eg. a folded and unfolded protein, we aim to sample the most likely transition path between the two states. Sampling such a transition path is computationally expensive due to the existence of high free energy barriers between the...

Routing problems are a class of combinatorial problems with many practical applications. Recently, end-to-end deep learning methods have been proposed to learn approximate solution heuristics for such problems. In contrast, classical dynamic programming (DP) algorithms guarantee optimal solutions, but scale badly with the problem size. We propose D...

Object-centric representations form the basis of human perception and enable us to reason about the world and to systematically generalize to new settings. Currently, most machine learning work on unsupervised object discovery focuses on slot-based approaches, which explicitly separate the latent representations of individual objects. While the res...

This work introduces a diffusion model for molecule generation in 3D that is equivariant to Euclidean transformations. Our E(3) Equivariant Diffusion Model (EDM) learns to denoise a diffusion process with an equivariant network that jointly operates on both continuous (atom coordinates) and categorical features (atom types). In addition, we provide...

In the literature on adversarial examples, white box and black box attacks have received the most attention. The adversary is assumed to have either full (white) or no (black) access to the defender's model. In this work, we focus on the equally practical gray box setting, assuming an attacker has partial information. We propose a novel defense tha...

Variational autoencoders (VAEs) are deep generative models used in various domains. VAEs can generate complex objects and provide meaningful latent representations, which can be further used in downstream tasks such as classification. As previous work has shown, one can easily fool VAEs to produce unexpected latent representations and reconstructio...

We present a neural network architecture for jointly learning user locations and environment mapping up to isometry, in an unsupervised way, from channel state information (CSI) values with no location information. The model is based on an encoder-decoder architecture. The encoder network maps CSI values to the user location. The decoder network mo...

Neural networks are increasingly being used to solve partial differential equations (PDEs), replacing slower numerical solvers. However, a critical issue is that neural PDE solvers require high-quality ground truth data, which usually must come from the very solvers they are designed to replace. Thus, we are presented with a proverbial chicken-and-...

The numerical solution of partial differential equations (PDEs) is difficult, having led to a century of research so far. Recently, there have been pushes to build neural--numerical hybrid solvers, which piggy-backs the modern trend towards fully end-to-end learned systems. Most works so far can only generalize over a subset of properties to which...

Energy-based modeling is a promising approach to unsupervised learning, which yields many downstream applications from a single model. The main difficulty in learning energy-based models with the "contrastive approaches" is the generation of samples from the current energy function at each iteration. Many advances have been made to accomplish this...

Federated learning describes the distributed training of models across multiple clients while keeping the data private on-device. In this work, we view the server-orchestrated federated learning process as a hierarchical latent variable model where the server provides the parameters of a prior distribution over the client-specific model parameters....

Category-selectivity in the brain describes the observation that certain spatially localized areas of the cerebral cortex tend to respond robustly and selectively to stimuli from specific limited categories. One of the most well known examples of category-selectivity is the Fusiform Face Area (FFA), an area of the inferior temporal cortex in primat...

This paper introduces Multi-Agent MDP Homomorphic Networks, a class of networks that allows distributed execution using only local information, yet is able to share experience between global symmetries in the joint state-action space of cooperative multi-agent systems. In cooperative multi-agent systems, complex symmetries arise between different c...

Including covariant information, such as position, force, velocity or spin is important in many tasks in computational physics and chemistry. We introduce Steerable E(3) Equivariant Graph Neural Networks (SEGNNs) that generalise equivariant graph networks, such that node and edge attributes are not restricted to invariant scalars, but can contain c...

We propose Hypernetwork Kalman Filter (HKF) for tracking applications with multiple different dynamics. The HKF combines generalization power of Kalman filters with expressive power of neural networks. Instead of keeping a bank of Kalman filters and choosing one based on approximating the actual dynamics, HKF adapts itself to each dynamics based on...

The 2019 fastMRI challenge was an open challenge designed to advance research in the field of machine learning for MR image reconstruction. The goal for the participants was to reconstruct undersampled MRI k-space data. The original challenge left an open question as to how well the reconstruction methods will perform in the setting where there is...

In healthcare applications, predictive uncertainty has been used to assess predictive accuracy. In this paper, we demonstrate that predictive uncertainty estimated by the current methods does not highly correlate with prediction error by decomposing the latter into random and systematic errors, and showing that the former is equivalent to the varia...

In this work we seek to bridge the concepts of topographic organization and equivariance in neural networks. To accomplish this, we introduce the Topographic VAE: a novel method for efficiently training deep generative models with topographically organized latent variables. We show that such a model indeed learns to organize its activations accordi...

Federated learning (FL) has emerged as the predominant approach for collaborative training of neural network models across multiple users, without the need to gather the data at a central location. One of the important challenges in this setting is data heterogeneity, i.e. different users have different data characteristics. For this reason, traini...

Objective Develop and validate models that predict mortality of patients diagnosed with COVID-19 admitted to the hospital. Design Retrospective cohort study. Setting A multicentre cohort across 10 Dutch hospitals including patients from 27 February to 8 June 2020. Participants SARS-CoV-2 positive patients (age ≥18) admitted to the hospital. Mai...

Deterministic dynamics is an essential part of many MCMC algorithms, e.g. Hybrid Monte Carlo or samplers utilizing normalizing flows. This paper presents a general construction of deterministic measure-preserving dynamics using autonomous ODEs and tools from differential geometry. We show how Hybrid Monte Carlo and other deterministic samplers foll...

We focus on the problem of efficient sampling and learning of probability densities by incorporating symmetries in probabilistic models. We first introduce Equivariant Stein Variational Gradient Descent algorithm -- an equivariant sampling method based on Stein's identity for sampling from densities with symmetries. Equivariant SVGD explicitly inco...

Motivated by the vast success of deep convolutional networks, there is a great interest in generalizing convolutions to non-Euclidean manifolds. A major complication in comparison to flat spaces is that it is unclear in which alignment a convolution kernel should be applied on a manifold. The underlying reason for this ambiguity is that general man...

This paper introduces a generative model equivariant to Euclidean symmetries: E(n) Equivariant Normalizing Flows (E-NFs). To construct E-NFs, we take the discriminative E(n) graph neural networks and integrate them as a differential equation to obtain an invertible equivariant function: a continuous-time normalizing flow. We demonstrate that E-NFs...

Symmetries and equivariance are fundamental to the generalization of neural networks on domains such as images, graphs, and point clouds. Existing work has primarily focused on a small number of groups, such as the translation, rotation, and permutation groups. In this work we provide a completely general algorithm for solving for the equivariant l...

We consider the problem of training User Verification (UV) models in federated setting, where each user has access to the data of only one class and user embeddings cannot be shared with the server or other users. To address this problem, we propose Federated User Verification (FedUV), a framework in which users jointly learn a set of vectors and m...

In this work, we explore adversarial attacks on the Variational Autoencoders (VAE). We show how to modify data point to obtain a prescribed latent code (supervised attack) or just get a drastically different code (unsupervised attack). We examine the influence of model modifications ($\beta$-VAE, NVAE) on the robustness of VAEs and suggest metrics...

In this work we develop a quantum field theory formalism for deep learning, where input signals are encoded in Gaussian states, a generalization of Gaussian processes which encode the agent's uncertainty about the input signal. We show how to represent linear and non-linear layers as unitary quantum gates, and interpret the fundamental excitations...

Unobserved confounding is one of the main challenges when estimating causal effects. We propose a novel causal reduction method that replaces an arbitrary number of possibly high-dimensional latent confounders with a single latent confounder that lives in the same space as the treatment variable without changing the observational and interventional...

In this work we propose a batch Bayesian optimization method for combinatorial problems on permutations, which is well suited for expensive cost functions on permutations. We introduce LAW, a new efficient batch acquisition method based on the determinantal point process, using an acquisition weighted kernel. Relying on multiple parallel evaluation...

The sample efficiency of Bayesian optimization(BO) is often boosted by Gaussian Process(GP) surrogate models. However, on mixed variable spaces, surrogate models other than GPs are prevalent, mainly due to the lack of kernels which can model complex dependencies across different types of variables. In this paper, we propose the frequency modulated...

Routing problems are a class of combinatorial problems with many practical applications. Recently, end-to-end deep learning methods have been proposed to learn approximate solution heuristics for such problems. In contrast, classical dynamic programming (DP) algorithms can find optimal solutions, but scale badly with the problem size. We propose De...

This paper introduces a new model to learn graph neural networks equivariant to rotations, translations, reflections and permutations called E(n)-Equivariant Graph Neural Networks (EGNNs). In contrast with existing methods, our work does not require computationally expensive higher-order representations in intermediate layers while it still achieve...

The field of language modelling has been largely dominated by autoregressive models, for which sampling is inherently difficult to parallelize. This paper introduces two new classes of generative models for categorical data such as language or image segmentation: Argmax Flows and Multinomial Diffusion. Argmax Flows are defined by a composition of a...

Hybrid Monte Carlo is a powerful Markov Chain Monte Carlo method for sampling from complex continuous distributions. However, a major limitation of HMC is its inability to be applied to discrete domains due to the lack of gradient signal. In this work, we introduce a new approach based on augmenting Monte Carlo methods with SurVAE Flows to sample f...

Objective: To systematically collect clinical data from patients with a proven COVID-19 infection in the Netherlands. Design: Data from 2579 patients with COVID-19 admitted to 10 Dutch centers in the period February to July 2020 are described. The clinical data are based on the WHO COVID case record form (CRF) and supplemented with patient chara...

In this paper, we present a novel neural network architecture for MIMO symbol detection, the Recurrent Equivariant MIMO detector (RE-MIMO). It incorporates several important considerations in wireless communication systems, such as robustness to channel misspecification, the ability to handle a varying number of users with a single model, and inv...

Efficient gradient computation of the Jacobian determinant term is a core problem of the normalizing flow framework. Thus, most proposed flow models either restrict to a function class with easy evaluation of the Jacobian determinant, or an efficient estimator thereof. However, these restrictions limit the performance of such density models, freque...

In today's clinical practice, magnetic resonance imaging (MRI) is routinely accelerated through subsampling of the associated Fourier domain. Currently, the construction of these subsampling strategies - known as experimental design - relies primarily on heuristics. We propose to learn experimental design strategies for accelerated MRI with policy...

Continuous input signals like images and time series that are irregularly sampled or have missing values are challenging for existing deep learning methods. Coherently defined feature representations must depend on the values in unobserved regions of the input. Drawing from the work in probabilistic numerics, we propose Probabilistic Numeric Convol...

We develop a new quantum neural network layer designed to run efficiently on a quantum computer but that can be simulated on a classical computer when restricted in the way it entangles input states. We first ask how a classical neural network architecture, both fully connected or convolutional, can be executed on a quantum computer using quantum p...

Markov Chain Monte Carlo (MCMC) is a computational approach to fundamental problems such as inference, integration, optimization, and simulation. Recently, the framework (Involutive MCMC) was proposed describing a large body of MCMC algorithms via two components: a stochastic acceptance test and an involutive deterministic function. This paper demo...

We define hybrid intelligence (HI) as the combination of human and machine intelligence, augmenting human intellect and capabilities instead of replacing them and achieving goals that were unreachable by either humans or machines. HI is an important new research focus for artificial intelligence, and we set a research agenda for HI by formulating f...

Conventional neural message passing algorithms are invariant under permutation of the messages and hence forget how the information flows through the network. Studying the local symmetries of graphs, we propose a more general algorithm that uses different kernels on different edges, making the network equivariant to local and global graph isomorphi...

Machine learning-based User Authentication (UA) models have been widely deployed in smart devices. UA models are trained to map input data of different users to highly separable embedding vectors, which are then used to accept or reject new inputs at test time. Training UA models requires having direct access to the raw inputs and embedding vectors...

Normalizing flows and variational autoencoders are powerful generative models that can represent complicated density functions. However, they both impose constraints on the models: Normalizing flows use bijective transformations to model densities whereas VAEs learn stochastic transformations that are non-invertible and thus typically do not provid...

Many applications of Bayesian data analysis involve sensitive information such as personal documents or medical records, motivating methods which ensure that privacy is protected. We introduce a general privacy-preserving framework for Variational Bayes (VB), a widely used optimization-based Bayesian inference method. Our framework respects differe...

This paper introduces MDP homomorphic networks for deep reinforcement learning. MDP homomorphic networks are neural networks that are equivariant under symmetries in the joint state-action space of an MDP. Current approaches to deep reinforcement learning do not usually exploit knowledge about such structure. By building this prior knowledge into p...

Markov Chain Monte Carlo (MCMC) is a computational approach to fundamental problems such as inference, integration, optimization, and simulation. The field has developed a broad spectrum of algorithms, varying in the way they are motivated, the way they are applied and how efficiently they sample. Despite all the differences, many of them share the...

In this paper, we present a novel neural network for MIMO symbol detection. It is motivated by several important considerations in wireless communication systems; permutation equivariance and a variable number of users. The neural detector learns an iterative decoding algorithm that is implemented as a stack of iterative units. Each iterative unit...

We introduce the SE(3)-Transformer, a variant of the self-attention module for 3D point clouds, which is equivariant}under continuous 3D roto-translations. Equivariance is important to ensure stable and predictable performance in the presence of nuisance transformations of the data input. A positive corollary of equivariance is increased weight-tyi...

Standard causal discovery methods must fit a new model whenever they encounter samples from a new underlying causal graph. However, these samples often share relevant information - for instance, the dynamics describing the effects of causal relations - which is lost when following this approach. We propose Amortized Causal Discovery, a novel framew...

This paper introduces a new method to build linear flows, by taking the exponential of a linear transformation. This linear transformation does not need to be invertible itself, and the exponential has the following desirable properties: it is guaranteed to be invertible, its inverse is straightforward to compute and the log Jacobian determinant is...

Graph refinement, or the task of obtaining subgraphs of interest from over-complete graphs, can have many varied applications. In this work, we extract trees or collection of sub-trees from image data by, first deriving a graph-based representation of the volumetric data and then, posing the tree extraction as a graph refinement task. We present tw...

We introduce Bayesian Bits, a practical method for joint mixed precision quantization and pruning through gradient based optimization. Bayesian Bits employs a novel decomposition of the quantization operation, which sequentially considers doubling the bit width. At each new bit width, the residual error between the full precision value and the prev...

Stochastic elements in reinforcement learning (RL) have shown promise to improve exploration and handling of uncertainty, such as the utilization of stochastic weights in NoisyNets and stochastic policies in the maximum entropy RL frameworks. Yet effective and general approaches to include such elements in actor-critic models are still lacking. Ins...

Thanks to their improved data efficiency, equivariant neural networks have gained increased interest in the deep learning community. They have been successfully applied in the medical domain where symmetries in the data can be effectively exploited to build more accurate and robust models. To be able to reach a much larger body of patients, mobile,...

We propose an algorithm, guided variational autoencoder (Guided-VAE), that is able to learn a controllable generative model by performing latent representation disentanglement learning. The learning objective is achieved by providing signals to the latent encoding/embedding in VAE without changing its main backbone architecture, hence retaining the...

A common approach to define convolutions on meshes is to interpret them as a graph and apply graph convolutional networks (GCNs). Such GCNs utilize isotropic kernels and are therefore insensitive to the relative orientation of vertices and thus to the geometry of the mesh as a whole. We propose Gauge Equivariant Mesh CNNs which generalize GCNs to a...

A graphical model is a structured representation of locally dependent random variables. A traditional method to reason over these random variables is to perform inference using belief propagation. When provided with the true data generating process, belief propagation can infer the optimal posterior probability estimates in tree structured factor g...

This work exploits action equivariance for representation learning in reinforcement learning. Equivariance under actions states that transitions in the input space are mirrored by equivalent transitions in latent space, while the map and transition functions should also commute. We introduce a contrastive loss function that enforces action equivari...

We analyze the effect of quantizing weights and activations of neural networks on their loss and derive a simple regularization scheme that improves robustness against post-training quantization. By training quantization-ready networks, our approach enables storing a single set of weights that can be quantized on-demand to different bit-widths as e...

We derive an unbiased estimator for expectations over discrete random variables based on sampling without replacement, which reduces variance as it avoids duplicate samples. We show that our estimator can be derived as the Rao-Blackwellization of three different estimators. Combining our estimator with REINFORCE, we obtain a policy gradient estimat...

Accurate uncertainty quantification is crucial for many applications where decisions are in play. Examples include medical diagnosis and self-driving vehicles. We propose a new method that is based directly on the bias-variance decomposition, where the parameter uncertainty is given by the variance of an ensemble divided by the number of members in...