Zoubin Ghahramani

Gemma Team, Morgane Riviere, Shreya Pathak et al. · deepmind

In this work, we introduce Gemma 2, a new addition to the Gemma family of lightweight, state-of-the-art open models, ranging in scale from 2 billion to 27 billion parameters. In this new version, we apply several known technical modifications to the Transformer architecture, such as interleaving local-global attentions (Beltagy et al., 2020a) and group-query attention (Ainslie et al., 2023). We also train the 2B and 9B models with knowledge distillation (Hinton et al., 2015) instead of next token prediction. The resulting models deliver the best performance for their size, and even offer competitive alternatives to models that are 2-3 times bigger. We release all our models to the community.

Dustin Tran, Jeremiah Liu, Michael W. Dusenberry et al. · oxford

A recent trend in artificial intelligence is the use of pretrained models for language and vision tasks, which have achieved extraordinary performance but also puzzling failures. Probing these models' abilities in diverse ways is therefore critical to the field. In this paper, we explore the reliability of models, where we define a reliable model as one that not only achieves strong predictive performance but also performs well consistently over many decision-making tasks involving uncertainty (e.g., selective prediction, open set recognition), robust generalization (e.g., accuracy and proper scoring rules such as log-likelihood on in- and out-of-distribution datasets), and adaptation (e.g., active learning, few-shot uncertainty). We devise 10 types of tasks over 40 datasets in order to evaluate different aspects of reliability on both vision and language domains. To improve reliability, we developed ViT-Plex and T5-Plex, pretrained large model extensions for vision and language modalities, respectively. Plex greatly improves the state-of-the-art across reliability tasks, and simplifies the traditional protocol as it improves the out-of-the-box performance and does not require designing scores or tuning the model for each task. We demonstrate scaling effects over model sizes up to 1B parameters and pretraining dataset sizes up to 4B examples. We also demonstrate Plex's capabilities on challenging tasks including zero-shot open set recognition, active learning, and uncertainty in conversational language understanding.

Zi Wang, George E. Dahl, Kevin Swersky et al.

Bayesian optimization (BO) has become a popular strategy for global optimization of many expensive real-world functions. Contrary to a common belief that BO is suited to optimizing black-box functions, it actually requires domain knowledge on characteristics of those functions to deploy BO successfully. Such domain knowledge often manifests in Gaussian process priors that specify initial beliefs on functions. However, even with expert knowledge, it is not an easy task to select a prior. This is especially true for hyperparameter tuning problems on complex machine learning models, where landscapes of tuning objectives are often difficult to comprehend. We seek an alternative practice for setting these functional priors. In particular, we consider the scenario where we have data from similar functions that allow us to pre-train a tighter distribution a priori. To verify our approach in realistic model training setups, we collected a large multi-task hyperparameter tuning dataset by training tens of thousands of configurations of near-state-of-the-art models on popular image and text datasets, as well as a protein sequence dataset. Our results show that on average, our method is able to locate good hyperparameters at least 3 times more efficiently than the best competing methods.

Vincent Dutordoir, Alan Saul, Zoubin Ghahramani et al.

Neural network approaches for meta-learning distributions over functions have desirable properties such as increased flexibility and a reduced complexity of inference. Building on the successes of denoising diffusion models for generative modelling, we propose Neural Diffusion Processes (NDPs), a novel approach that learns to sample from a rich distribution over functions through its finite marginals. By introducing a custom attention block we are able to incorporate properties of stochastic processes, such as exchangeability, directly into the NDP's architecture. We empirically show that NDPs can capture functional distributions close to the true Bayesian posterior, demonstrating that they can successfully emulate the behaviour of Gaussian processes and surpass the performance of neural processes. NDPs enable a variety of downstream tasks, including regression, implicit hyperparameter marginalisation, non-Gaussian posterior prediction and global optimisation.

SIMA team, Adrian Bolton, Alexander Lerchner et al.

We introduce SIMA 2, a generalist embodied agent that understands and acts in a wide variety of 3D virtual worlds. Built upon a Gemini foundation model, SIMA 2 represents a significant step toward active, goal-directed interaction within an embodied environment. Unlike prior work (e.g., SIMA 1) limited to simple language commands, SIMA 2 acts as an interactive partner, capable of reasoning about high-level goals, conversing with the user, and handling complex instructions given through language and images. Across a diverse portfolio of games, SIMA 2 substantially closes the gap with human performance and demonstrates robust generalization to previously unseen environments, all while retaining the base model's core reasoning capabilities. Furthermore, we demonstrate a capacity for open-ended self-improvement: by leveraging Gemini to generate tasks and provide rewards, SIMA 2 can autonomously learn new skills from scratch in a new environment. This work validates a path toward creating versatile and continuously learning agents for both virtual and, eventually, physical worlds.

Chuhan Zhang, Guillaume Le Moing, Skanda Koppula et al.

Understanding and reconstructing the complex geometry and motion of dynamic scenes from video remains a formidable challenge in computer vision. This paper introduces D4RT, a simple yet powerful feedforward model designed to efficiently solve this task. D4RT utilizes a unified transformer architecture to jointly infer depth, spatio-temporal correspondence, and full camera parameters from a single video. Its core innovation is a novel querying mechanism that sidesteps the heavy computation of dense, per-frame decoding and the complexity of managing multiple, task-specific decoders. Our decoding interface allows the model to independently and flexibly probe the 3D position of any point in space and time. The result is a lightweight and highly scalable method that enables remarkably efficient training and inference. We demonstrate that our approach sets a new state of the art, outperforming previous methods across a wide spectrum of 4D reconstruction tasks. We refer to the project webpage for animated results: https://d4rt-paper.github.io/.

Gheorghe Comanici, Eric Bieber, Mike Schaekermann et al. · amazon-science, baidu

In this report, we introduce the Gemini 2.X model family: Gemini 2.5 Pro and Gemini 2.5 Flash, as well as our earlier Gemini 2.0 Flash and Flash-Lite models. Gemini 2.5 Pro is our most capable model yet, achieving SoTA performance on frontier coding and reasoning benchmarks. In addition to its incredible coding and reasoning skills, Gemini 2.5 Pro is a thinking model that excels at multimodal understanding and it is now able to process up to 3 hours of video content. Its unique combination of long context, multimodal and reasoning capabilities can be combined to unlock new agentic workflows. Gemini 2.5 Flash provides excellent reasoning abilities at a fraction of the compute and latency requirements and Gemini 2.0 Flash and Flash-Lite provide high performance at low latency and cost. Taken together, the Gemini 2.X model generation spans the full Pareto frontier of model capability vs cost, allowing users to explore the boundaries of what is possible with complex agentic problem solving.

Gemma Team, Thomas Mesnard, Cassidy Hardin et al. · deepmind

This work introduces Gemma, a family of lightweight, state-of-the art open models built from the research and technology used to create Gemini models. Gemma models demonstrate strong performance across academic benchmarks for language understanding, reasoning, and safety. We release two sizes of models (2 billion and 7 billion parameters), and provide both pretrained and fine-tuned checkpoints. Gemma outperforms similarly sized open models on 11 out of 18 text-based tasks, and we present comprehensive evaluations of safety and responsibility aspects of the models, alongside a detailed description of model development. We believe the responsible release of LLMs is critical for improving the safety of frontier models, and for enabling the next wave of LLM innovations.

Gemma Team, Aishwarya Kamath, Johan Ferret et al. · deepmind, mit

We introduce Gemma 3, a multimodal addition to the Gemma family of lightweight open models, ranging in scale from 1 to 27 billion parameters. This version introduces vision understanding abilities, a wider coverage of languages and longer context - at least 128K tokens. We also change the architecture of the model to reduce the KV-cache memory that tends to explode with long context. This is achieved by increasing the ratio of local to global attention layers, and keeping the span on local attention short. The Gemma 3 models are trained with distillation and achieve superior performance to Gemma 2 for both pre-trained and instruction finetuned versions. In particular, our novel post-training recipe significantly improves the math, chat, instruction-following and multilingual abilities, making Gemma3-4B-IT competitive with Gemma2-27B-IT and Gemma3-27B-IT comparable to Gemini-1.5-Pro across benchmarks. We release all our models to the community.

George Tucker, Surya Bhupatiraju, Shixiang Gu et al.

Policy gradient methods are a widely used class of model-free reinforcement learning algorithms where a state-dependent baseline is used to reduce gradient estimator variance. Several recent papers extend the baseline to depend on both the state and action and suggest that this significantly reduces variance and improves sample efficiency without introducing bias into the gradient estimates. To better understand this development, we decompose the variance of the policy gradient estimator and numerically show that learned state-action-dependent baselines do not in fact reduce variance over a state-dependent baseline in commonly tested benchmark domains. We confirm this unexpected result by reviewing the open-source code accompanying these prior papers, and show that subtle implementation decisions cause deviations from the methods presented in the papers and explain the source of the previously observed empirical gains. Furthermore, the variance decomposition highlights areas for improvement, which we demonstrate by illustrating a simple change to the typical value function parameterization that can significantly improve performance.

Richard S. Savage, Zoubin Ghahramani, Jim E. Griffin et al.

We present a nonparametric Bayesian method for disease subtype discovery in multi-dimensional cancer data. Our method can simultaneously analyse a wide range of data types, allowing for both agreement and disagreement between their underlying clustering structure. It includes feature selection and infers the most likely number of disease subtypes, given the data. We apply the method to 277 glioblastoma samples from The Cancer Genome Atlas, for which there are gene expression, copy number variation, methylation and microRNA data. We identify 8 distinct consensus subtypes and study their prognostic value for death, new tumour events, progression and recurrence. The consensus subtypes are prognostic of tumour recurrence (log-rank p-value of $3.6 \times 10^{-4}$ after correction for multiple hypothesis tests). This is driven principally by the methylation data (log-rank p-value of $2.0 \times 10^{-3}$) but the effect is strengthened by the other 3 data types, demonstrating the value of integrating multiple data types. Of particular note is a subtype of 47 patients characterised by very low levels of methylation. This subtype has very low rates of tumour recurrence and no new events in 10 years of follow up. We also identify a small gene expression subtype of 6 patients that shows particularly poor survival outcomes. Additionally, we note a consensus subtype that showly a highly distinctive data signature and suggest that it is therefore a biologically distinct subtype of glioblastoma. The code is available from https://sites.google.com/site/multipledatafusion/

Irina Jurenka, Markus Kunesch, Kevin R. McKee et al.

A major challenge facing the world is the provision of equitable and universal access to quality education. Recent advances in generative AI (gen AI) have created excitement about the potential of new technologies to offer a personal tutor for every learner and a teaching assistant for every teacher. The full extent of this dream, however, has not yet materialised. We argue that this is primarily due to the difficulties with verbalising pedagogical intuitions into gen AI prompts and the lack of good evaluation practices, reinforced by the challenges in defining excellent pedagogy. Here we present our work collaborating with learners and educators to translate high level principles from learning science into a pragmatic set of seven diverse educational benchmarks, spanning quantitative, qualitative, automatic and human evaluations; and to develop a new set of fine-tuning datasets to improve the pedagogical capabilities of Gemini, introducing LearnLM-Tutor. Our evaluations show that LearnLM-Tutor is consistently preferred over a prompt tuned Gemini by educators and learners on a number of pedagogical dimensions. We hope that this work can serve as a first step towards developing a comprehensive educational evaluation framework, and that this can enable rapid progress within the AI and EdTech communities towards maximising the positive impact of gen AI in education.

Aleksandar Botev, Soham De, Samuel L Smith et al. · deepmind

We introduce RecurrentGemma, a family of open language models which uses Google's novel Griffin architecture. Griffin combines linear recurrences with local attention to achieve excellent performance on language. It has a fixed-sized state, which reduces memory use and enables efficient inference on long sequences. We provide two sizes of models, containing 2B and 9B parameters, and provide pre-trained and instruction tuned variants for both. Our models achieve comparable performance to similarly-sized Gemma baselines despite being trained on fewer tokens.

Zi Wang, George E. Dahl, Kevin Swersky et al.

Bayesian optimization (BO) has become a popular strategy for global optimization of expensive real-world functions. Contrary to a common expectation that BO is suited to optimizing black-box functions, it actually requires domain knowledge about those functions to deploy BO successfully. Such domain knowledge often manifests in Gaussian process (GP) priors that specify initial beliefs on functions. However, even with expert knowledge, it is non-trivial to quantitatively define a prior. This is especially true for hyperparameter tuning problems on complex machine learning models, where landscapes of tuning objectives are often difficult to comprehend. We seek an alternative practice for setting these functional priors. In particular, we consider the scenario where we have data from similar functions that allow us to pre-train a tighter distribution a priori. We detail what pre-training entails for GPs using a KL divergence based loss function, and propose a new pre-training based BO framework named HyperBO. Theoretically, we show bounded posterior predictions and near-zero regrets for HyperBO without assuming the "ground truth" GP prior is known. To verify our approach in realistic setups, we collect a large multi-task hyperparameter tuning dataset by training tens of thousands of configurations of near-state-of-the-art deep learning models on popular image and text datasets, as well as a protein sequence dataset. Our results show that on average, HyperBO is able to locate good hyperparameters at least 3 times more efficiently than the best competing methods on both our new tuning dataset and existing multi-task BO benchmarks.

Vincent Dutordoir, James Hensman, Mark van der Wilk et al.

Neural networks and Gaussian processes are complementary in their strengths and weaknesses. Having a better understanding of their relationship comes with the promise to make each method benefit from the strengths of the other. In this work, we establish an equivalence between the forward passes of neural networks and (deep) sparse Gaussian process models. The theory we develop is based on interpreting activation functions as interdomain inducing features through a rigorous analysis of the interplay between activation functions and kernels. This results in models that can either be seen as neural networks with improved uncertainty prediction or deep Gaussian processes with increased prediction accuracy. These claims are supported by experimental results on regression and classification datasets.

Will Y. Zou, Smitha Shyam, Michael Mui et al.

Causal inference methods are widely applied in the fields of medicine, policy, and economics. Central to these applications is the estimation of treatment effects to make decisions. Current methods make binary yes-or-no decisions based on the treatment effect of a single outcome dimension. These methods are unable to capture continuous space treatment policies with a measure of intensity. They also lack the capacity to consider the complexity of treatment such as matching candidate treatments with the subject. We propose to formulate the effectiveness of treatment as a parametrizable model, expanding to a multitude of treatment intensities and complexities through the continuous policy treatment function, and the likelihood of matching. Our proposal to decompose treatment effect functions into effectiveness factors presents a framework to model a rich space of actions using causal inference. We utilize deep learning to optimize the desired holistic metric space instead of predicting single-dimensional treatment counterfactual. This approach employs a population-wide effectiveness measure and significantly improves the overall effectiveness of the model. The performance of our algorithms is. demonstrated with experiments. When using generic continuous space treatments and matching architecture, we observe a 41% improvement upon prior art with cost-effectiveness and 68% improvement upon a similar method in the average treatment effect. The algorithms capture subtle variations in treatment space, structures the efficient optimizations techniques, and opens up the arena for many applications.

Robert Peharz, Steven Lang, Antonio Vergari et al.

Probabilistic circuits (PCs) are a promising avenue for probabilistic modeling, as they permit a wide range of exact and efficient inference routines. Recent ``deep-learning-style'' implementations of PCs strive for a better scalability, but are still difficult to train on real-world data, due to their sparsely connected computational graphs. In this paper, we propose Einsum Networks (EiNets), a novel implementation design for PCs, improving prior art in several regards. At their core, EiNets combine a large number of arithmetic operations in a single monolithic einsum-operation, leading to speedups and memory savings of up to two orders of magnitude, in comparison to previous implementations. As an algorithmic contribution, we show that the implementation of Expectation-Maximization (EM) can be simplified for PCs, by leveraging automatic differentiation. Furthermore, we demonstrate that EiNets scale well to datasets which were previously out of reach, such as SVHN and CelebA, and that they can be used as faithful generative image models.

Mohamed Tarek, Kai Xu, Martin Trapp et al.

We present the preliminary high-level design and features of DynamicPPL.jl, a modular library providing a lightning-fast infrastructure for probabilistic programming. Besides a computational performance that is often close to or better than Stan, DynamicPPL provides an intuitive DSL that allows the rapid development of complex dynamic probabilistic programs. Being entirely written in Julia, a high-level dynamic programming language for numerical computing, DynamicPPL inherits a rich set of features available through the Julia ecosystem. Since DynamicPPL is a modular, stand-alone library, any probabilistic programming system written in Julia, such as Turing.jl, can use DynamicPPL to specify models and trace their model parameters. The main features of DynamicPPL are: 1) a meta-programming based DSL for specifying dynamic models using an intuitive tilde-based notation; 2) a tracing data-structure for tracking RVs in dynamic probabilistic models; 3) a rich contextual dispatch system allowing tailored behaviour during model execution; and 4) a user-friendly syntax for probabilistic queries. Finally, we show in a variety of experiments that DynamicPPL, in combination with Turing.jl, achieves computational performance that is often close to or better than Stan.

Wolfgang Roth, Günther Schindler, Bernhard Klein et al.

While machine learning is traditionally a resource intensive task, embedded systems, autonomous navigation, and the vision of the Internet of Things fuel the interest in resource-efficient approaches. These approaches aim for a carefully chosen trade-off between performance and resource consumption in terms of computation and energy. The development of such approaches is among the major challenges in current machine learning research and key to ensure a smooth transition of machine learning technology from a scientific environment with virtually unlimited computing resources into everyday's applications. In this article, we provide an overview of the current state of the art of machine learning techniques facilitating these real-world requirements. In particular, we focus on resource-efficient inference based on deep neural networks (DNNs), the predominant machine learning models of the past decade. We give a comprehensive overview of the vast literature that can be mainly split into three non-mutually exclusive categories: (i) quantized neural networks, (ii) network pruning, and (iii) structural efficiency. These techniques can be applied during training or as post-processing, and they are widely used to reduce the computational demands in terms of memory footprint, inference speed, and energy efficiency. We also briefly discuss different concepts of embedded hardware for DNNs and their compatibility with machine learning techniques as well as potential for energy and latency reduction. We substantiate our discussion with experiments on well-known benchmark data sets using compression techniques (quantization, pruning) for a set of resource-constrained embedded systems, such as CPUs, GPUs and FPGAs. The obtained results highlight the difficulty of finding good trade-offs between resource efficiency and prediction quality.

Martin Trapp, Robert Peharz, Hong Ge et al.

Sum-product networks (SPNs) are flexible density estimators and have received significant attention due to their attractive inference properties. While parameter learning in SPNs is well developed, structure learning leaves something to be desired: Even though there is a plethora of SPN structure learners, most of them are somewhat ad-hoc and based on intuition rather than a clear learning principle. In this paper, we introduce a well-principled Bayesian framework for SPN structure learning. First, we decompose the problem into i) laying out a computational graph, and ii) learning the so-called scope function over the graph. The first is rather unproblematic and akin to neural network architecture validation. The second represents the effective structure of the SPN and needs to respect the usual structural constraints in SPN, i.e. completeness and decomposability. While representing and learning the scope function is somewhat involved in general, in this paper, we propose a natural parametrisation for an important and widely used special case of SPNs. These structural parameters are incorporated into a Bayesian model, such that simultaneous structure and parameter learning is cast into monolithic Bayesian posterior inference. In various experiments, our Bayesian SPNs often improve test likelihoods over greedy SPN learners. Further, since the Bayesian framework protects against overfitting, we can evaluate hyper-parameters directly on the Bayesian model score, waiving the need for a separate validation set, which is especially beneficial in low data regimes. Bayesian SPNs can be applied to heterogeneous domains and can easily be extended to nonparametric formulations. Moreover, our Bayesian approach is the first, which consistently and robustly learns SPN structures under missing data.

Franz Pernkopf, Wolfgang Roth, Matthias Zoehrer et al.

While machine learning is traditionally a resource intensive task, embedded systems, autonomous navigation and the vision of the Internet-of-Things fuel the interest in resource efficient approaches. These approaches require a carefully chosen trade-off between performance and resource consumption in terms of computation and energy. On top of this, it is crucial to treat uncertainty in a consistent manner in all but the simplest applications of machine learning systems. In particular, a desideratum for any real-world system is to be robust in the presence of outliers and corrupted data, as well as being `aware' of its limits, i.e.\ the system should maintain and provide an uncertainty estimate over its own predictions. These complex demands are among the major challenges in current machine learning research and key to ensure a smooth transition of machine learning technology into every day's applications. In this article, we provide an overview of the current state of the art of machine learning techniques facilitating these real-world requirements. First we provide a comprehensive review of resource-efficiency in deep neural networks with focus on techniques for model size reduction, compression and reduced precision. These techniques can be applied during training or as post-processing and are widely used to reduce both computational complexity and memory footprint. As most (practical) neural networks are limited in their ways to treat uncertainty, we contrast them with probabilistic graphical models, which readily serve these desiderata by means of probabilistic inference. In that way, we provide an extensive overview of the current state-of-the-art of robust and efficient machine learning for real-world systems.

Theofanis Karaletsos, Peter Dayan, Zoubin Ghahramani

Existing Bayesian treatments of neural networks are typically characterized by weak prior and approximate posterior distributions according to which all the weights are drawn independently. Here, we consider a richer prior distribution in which units in the network are represented by latent variables, and the weights between units are drawn conditionally on the values of the collection of those variables. This allows rich correlations between related weights, and can be seen as realizing a function prior with a Bayesian complexity regularizer ensuring simple solutions. We illustrate the resulting meta-representations and representations, elucidating the power of this prior.

Antonio Vergari, Alejandro Molina, Robert Peharz et al.

Making sense of a dataset in an automatic and unsupervised fashion is a challenging problem in statistics and AI. Classical approaches for {exploratory data analysis} are usually not flexible enough to deal with the uncertainty inherent to real-world data: they are often restricted to fixed latent interaction models and homogeneous likelihoods; they are sensitive to missing, corrupt and anomalous data; moreover, their expressiveness generally comes at the price of intractable inference. As a result, supervision from statisticians is usually needed to find the right model for the data. However, since domain experts are not necessarily also experts in statistics, we propose Automatic Bayesian Density Analysis (ABDA) to make exploratory data analysis accessible at large. Specifically, ABDA allows for automatic and efficient missing value estimation, statistical data type and likelihood discovery, anomaly detection and dependency structure mining, on top of providing accurate density estimation. Extensive empirical evidence shows that ABDA is a suitable tool for automatic exploratory analysis of mixed continuous and discrete tabular data.

Alfredo Nazabal, Pablo M. Olmos, Zoubin Ghahramani et al.

Variational autoencoders (VAEs), as well as other generative models, have been shown to be efficient and accurate for capturing the latent structure of vast amounts of complex high-dimensional data. However, existing VAEs can still not directly handle data that are heterogenous (mixed continuous and discrete) or incomplete (with missing data at random), which is indeed common in real-world applications. In this paper, we propose a general framework to design VAEs suitable for fitting incomplete heterogenous data. The proposed HI-VAE includes likelihood models for real-valued, positive real valued, interval, categorical, ordinal and count data, and allows accurate estimation (and potentially imputation) of missing data. Furthermore, HI-VAE presents competitive predictive performance in supervised tasks, outperforming supervised models when trained on incomplete data.

Jiri Hron, Alexander G. de G. Matthews, Zoubin Ghahramani

Dropout, a stochastic regularisation technique for training of neural networks, has recently been reinterpreted as a specific type of approximate inference algorithm for Bayesian neural networks. The main contribution of the reinterpretation is in providing a theoretical framework useful for analysing and extending the algorithm. We show that the proposed framework suffers from several issues; from undefined or pathological behaviour of the true posterior related to use of improper priors, to an ill-defined variational objective due to singularity of the approximating distribution relative to the true posterior. Our analysis of the improper log uniform prior used in variational Gaussian dropout suggests the pathologies are generally irredeemable, and that the algorithm still works only because the variational formulation annuls some of the pathologies. To address the singularity issue, we proffer Quasi-KL (QKL) divergence, a new approximate inference objective for approximation of high-dimensional distributions. We show that motivations for variational Bernoulli dropout based on discretisation and noise have QKL as a limit. Properties of QKL are studied both theoretically and on a simple practical example which shows that the QKL-optimal approximation of a full rank Gaussian with a degenerate one naturally leads to the Principal Component Analysis solution.

Maria Lomeli, Mark Rowland, Arthur Gretton et al.

In the modern age, rankings data is ubiquitous and it is useful for a variety of applications such as recommender systems, multi-object tracking and preference learning. However, most rankings data encountered in the real world is incomplete, which prevents the direct application of existing modelling tools for complete rankings. Our contribution is a novel way to extend kernel methods for complete rankings to partial rankings, via consistent Monte Carlo estimators for Gram matrices: matrices of kernel values between pairs of observations. We also present a novel variance reduction scheme based on an antithetic variate construction between permutations to obtain an improved estimator for the Mallows kernel. The corresponding antithetic kernel estimator has lower variance and we demonstrate empirically that it has a better performance in a variety of Machine Learning tasks. Both kernel estimators are based on extending kernel mean embeddings to the embedding of a set of full rankings consistent with an observed partial ranking. They form a computationally tractable alternative to previous approaches for partial rankings data. An overview of the existing kernels and metrics for permutations is also provided.

Robert Peharz, Antonio Vergari, Karl Stelzner et al.

The need for consistent treatment of uncertainty has recently triggered increased interest in probabilistic deep learning methods. However, most current approaches have severe limitations when it comes to inference, since many of these models do not even permit to evaluate exact data likelihoods. Sum-product networks (SPNs), on the other hand, are an excellent architecture in that regard, as they allow to efficiently evaluate likelihoods, as well as arbitrary marginalization and conditioning tasks. Nevertheless, SPNs have not been fully explored as serious deep learning models, likely due to their special structural requirements, which complicate learning. In this paper, we make a drastic simplification and use random SPN structures which are trained in a "classical deep learning manner", i.e. employing automatic differentiation, SGD, and GPU support. The resulting models, called RAT-SPNs, yield prediction results comparable to deep neural networks, while still being interpretable as generative model and maintaining well-calibrated uncertainties. This property makes them highly robust under missing input features and enables them to naturally detect outliers and peculiar samples.

Alexander G. de G. Matthews, Mark Rowland, Jiri Hron et al.

Whilst deep neural networks have shown great empirical success, there is still much work to be done to understand their theoretical properties. In this paper, we study the relationship between random, wide, fully connected, feedforward networks with more than one hidden layer and Gaussian processes with a recursive kernel definition. We show that, under broad conditions, as we make the architecture increasingly wide, the implied random function converges in distribution to a Gaussian process, formalising and extending existing results by Neal (1996) to deep networks. To evaluate convergence rates empirically, we use maximum mean discrepancy. We then compare finite Bayesian deep networks from the literature to Gaussian processes in terms of the key predictive quantities of interest, finding that in some cases the agreement can be very close. We discuss the desirability of Gaussian process behaviour and review non-Gaussian alternative models from the literature.

Yusuke Mukuta, Akisato Kimura, David B Adrian et al.

The current state-of-the-art in feature learning relies on the supervised learning of large-scale datasets consisting of target content items and their respective category labels. However, constructing such large-scale fully-labeled datasets generally requires painstaking manual effort. One possible solution to this problem is to employ community contributed text tags as weak labels, however, the concepts underlying a single text tag strongly depends on the users. We instead present a new paradigm for learning discriminative features by making full use of the human curation process on social networking services (SNSs). During the process of content curation, SNS users collect content items manually from various sources and group them by context, all for their own benefit. Due to the nature of this process, we can assume that (1) content items in the same group share the same semantic concept and (2) groups sharing the same images might have related semantic concepts. Through these insights, we can define human curated groups as weak labels from which our proposed framework can learn discriminative features as a representation in the space of semantic concepts the users intended when creating the groups. We show that this feature learning can be formulated as a problem of link prediction for a bipartite graph whose nodes corresponds to content items and human curated groups, and propose a novel method for feature learning based on sparse coding or network fine-tuning.

Akisato Kimura, Zoubin Ghahramani, Koh Takeuchi et al.

In this paper, we propose a simple but effective method for training neural networks with a limited amount of training data. Our approach inherits the idea of knowledge distillation that transfers knowledge from a deep or wide reference model to a shallow or narrow target model. The proposed method employs this idea to mimic predictions of reference estimators that are more robust against overfitting than the network we want to train. Different from almost all the previous work for knowledge distillation that requires a large amount of labeled training data, the proposed method requires only a small amount of training data. Instead, we introduce pseudo training examples that are optimized as a part of model parameters. Experimental results for several benchmark datasets demonstrate that the proposed method outperformed all the other baselines, such as naive training of the target model and standard knowledge distillation.

Jiri Hron, Alexander G. de G. Matthews, Zoubin Ghahramani

Gaussian multiplicative noise is commonly used as a stochastic regularisation technique in training of deterministic neural networks. A recent paper reinterpreted the technique as a specific algorithm for approximate inference in Bayesian neural networks; several extensions ensued. We show that the log-uniform prior used in all the above publications does not generally induce a proper posterior, and thus Bayesian inference in such models is ill-posed. Independent of the log-uniform prior, the correlated weight noise approximation has further issues leading to either infinite objective or high risk of overfitting. The above implies that the reported sparsity of obtained solutions cannot be explained by Bayesian or the related minimum description length arguments. We thus study the objective from a non-Bayesian perspective, provide its previously unknown analytical form which allows exact gradient evaluation, and show that the later proposed additive reparametrisation introduces minima not present in the original multiplicative parametrisation. Implications and future research directions are discussed.

Isabel Valera, Melanie F. Pradier, Zoubin Ghahramani

This paper introduces a general Bayesian non- parametric latent feature model suitable to per- form automatic exploratory analysis of heterogeneous datasets, where the attributes describing each object can be either discrete, continuous or mixed variables. The proposed model presents several important properties. First, it accounts for heterogeneous data while can be inferred in linear time with respect to the number of objects and attributes. Second, its Bayesian nonparametric nature allows us to automatically infer the model complexity from the data, i.e., the number of features necessary to capture the latent structure in the data. Third, the latent features in the model are binary-valued variables, easing the interpretability of the obtained latent features in data exploration tasks.

Tomoharu Iwata, Zoubin Ghahramani

We propose a simple method that combines neural networks and Gaussian processes. The proposed method can estimate the uncertainty of outputs and flexibly adjust target functions where training data exist, which are advantages of Gaussian processes. The proposed method can also achieve high generalization performance for unseen input configurations, which is an advantage of neural networks. With the proposed method, neural networks are used for the mean functions of Gaussian processes. We present a scalable stochastic inference procedure, where sparse Gaussian processes are inferred by stochastic variational inference, and the parameters of neural networks and kernels are estimated by stochastic gradient descent methods, simultaneously. We use two real-world spatio-temporal data sets to demonstrate experimentally that the proposed method achieves better uncertainty estimation and generalization performance than neural networks and Gaussian processes.

Jordan Burgess, James Robert Lloyd, Zoubin Ghahramani

We consider the task of one-shot learning of visual categories. In this paper we explore a Bayesian procedure for updating a pretrained convnet to classify a novel image category for which data is limited. We decompose this convnet into a fixed feature extractor and softmax classifier. We assume that the target weights for the new task come from the same distribution as the pretrained softmax weights, which we model as a multivariate Gaussian. By using this as a prior for the new weights, we demonstrate competitive performance with state-of-the-art methods whilst also being consistent with 'normal' methods for training deep networks on large data.

John Bradshaw, Alexander G. de G. Matthews, Zoubin Ghahramani

Deep neural networks (DNNs) have excellent representative power and are state of the art classifiers on many tasks. However, they often do not capture their own uncertainties well making them less robust in the real world as they overconfidently extrapolate and do not notice domain shift. Gaussian processes (GPs) with RBF kernels on the other hand have better calibrated uncertainties and do not overconfidently extrapolate far from data in their training set. However, GPs have poor representational power and do not perform as well as DNNs on complex domains. In this paper we show that GP hybrid deep networks, GPDNNs, (GPs on top of DNNs and trained end-to-end) inherit the nice properties of both GPs and DNNs and are much more robust to adversarial examples. When extrapolating to adversarial examples and testing in domain shift settings, GPDNNs frequently output high entropy class probabilities corresponding to essentially "don't know". GPDNNs are therefore promising as deep architectures that know when they don't know.

Matej Balog, Nilesh Tripuraneni, Zoubin Ghahramani et al.

The Gumbel trick is a method to sample from a discrete probability distribution, or to estimate its normalizing partition function. The method relies on repeatedly applying a random perturbation to the distribution in a particular way, each time solving for the most likely configuration. We derive an entire family of related methods, of which the Gumbel trick is one member, and show that the new methods have superior properties in several settings with minimal additional computational cost. In particular, for the Gumbel trick to yield computational benefits for discrete graphical models, Gumbel perturbations on all configurations are typically replaced with so-called low-rank perturbations. We show how a subfamily of our new methods adapts to this setting, proving new upper and lower bounds on the log partition function and deriving a family of sequential samplers for the Gibbs distribution. Finally, we balance the discussion by showing how the simpler analytical form of the Gumbel trick enables additional theoretical results.

Isabel Valera, Melanie F. Pradier, Maria Lomeli et al.

Latent feature modeling allows capturing the latent structure responsible for generating the observed properties of a set of objects. It is often used to make predictions either for new values of interest or missing information in the original data, as well as to perform data exploratory analysis. However, although there is an extensive literature on latent feature models for homogeneous datasets, where all the attributes that describe each object are of the same (continuous or discrete) nature, there is a lack of work on latent feature modeling for heterogeneous databases. In this paper, we introduce a general Bayesian nonparametric latent feature model suitable for heterogeneous datasets, where the attributes describing each object can be either discrete, continuous or mixed variables. The proposed model presents several important properties. First, it accounts for heterogeneous data while keeping the properties of conjugate models, which allow us to infer the model in linear time with respect to the number of objects and attributes. Second, its Bayesian nonparametric nature allows us to automatically infer the model complexity from the data, i.e., the number of features necessary to capture the latent structure in the data. Third, the latent features in the model are binary-valued variables, easing the interpretability of the obtained latent features in data exploratory analysis. We show the flexibility of the proposed model by solving both prediction and data analysis tasks on several real-world datasets. Moreover, a software package of the GLFM is publicly available for other researcher to use and improve it.

Shixiang Gu, Timothy Lillicrap, Zoubin Ghahramani et al.

Off-policy model-free deep reinforcement learning methods using previously collected data can improve sample efficiency over on-policy policy gradient techniques. On the other hand, on-policy algorithms are often more stable and easier to use. This paper examines, both theoretically and empirically, approaches to merging on- and off-policy updates for deep reinforcement learning. Theoretical results show that off-policy updates with a value function estimator can be interpolated with on-policy policy gradient updates whilst still satisfying performance bounds. Our analysis uses control variate methods to produce a family of policy gradient algorithms, with several recently proposed algorithms being special cases of this family. We then provide an empirical comparison of these techniques with the remaining algorithmic details fixed, and show how different mixing of off-policy gradient estimates with on-policy samples contribute to improvements in empirical performance. The final algorithm provides a generalization and unification of existing deep policy gradient techniques, has theoretical guarantees on the bias introduced by off-policy updates, and improves on the state-of-the-art model-free deep RL methods on a number of OpenAI Gym continuous control benchmarks.

Yarin Gal, Riashat Islam, Zoubin Ghahramani

Even though active learning forms an important pillar of machine learning, deep learning tools are not prevalent within it. Deep learning poses several difficulties when used in an active learning setting. First, active learning (AL) methods generally rely on being able to learn and update models from small amounts of data. Recent advances in deep learning, on the other hand, are notorious for their dependence on large amounts of data. Second, many AL acquisition functions rely on model uncertainty, yet deep learning methods rarely represent such model uncertainty. In this paper we combine recent advances in Bayesian deep learning into the active learning framework in a practical way. We develop an active learning framework for high dimensional data, a task which has been extremely challenging so far, with very sparse existing literature. Taking advantage of specialised models such as Bayesian convolutional neural networks, we demonstrate our active learning techniques with image data, obtaining a significant improvement on existing active learning approaches. We demonstrate this on both the MNIST dataset, as well as for skin cancer diagnosis from lesion images (ISIC2016 task).

Juho Lee, Creighton Heaukulani, Zoubin Ghahramani et al.

We present a model for random simple graphs with a degree distribution that obeys a power law (i.e., is heavy-tailed). To attain this behavior, the edge probabilities in the graph are constructed from Bertoin-Fujita-Roynette-Yor (BFRY) random variables, which have been recently utilized in Bayesian statistics for the construction of power law models in several applications. Our construction readily extends to capture the structure of latent factors, similarly to stochastic blockmodels, while maintaining its power law degree distribution. The BFRY random variables are well approximated by gamma random variables in a variational Bayesian inference routine, which we apply to several network datasets for which power law degree distributions are a natural assumption. By learning the parameters of the BFRY distribution via probabilistic inference, we are able to automatically select the appropriate power law behavior from the data. In order to further scale our inference procedure, we adopt stochastic gradient ascent routines where the gradients are computed on minibatches (i.e., subsets) of the edges in the graph.

Shixiang Gu, Timothy Lillicrap, Zoubin Ghahramani et al.

Model-free deep reinforcement learning (RL) methods have been successful in a wide variety of simulated domains. However, a major obstacle facing deep RL in the real world is their high sample complexity. Batch policy gradient methods offer stable learning, but at the cost of high variance, which often requires large batches. TD-style methods, such as off-policy actor-critic and Q-learning, are more sample-efficient but biased, and often require costly hyperparameter sweeps to stabilize. In this work, we aim to develop methods that combine the stability of policy gradients with the efficiency of off-policy RL. We present Q-Prop, a policy gradient method that uses a Taylor expansion of the off-policy critic as a control variate. Q-Prop is both sample efficient and stable, and effectively combines the benefits of on-policy and off-policy methods. We analyze the connection between Q-Prop and existing model-free algorithms, and use control variate theory to derive two variants of Q-Prop with conservative and aggressive adaptation. We show that conservative Q-Prop provides substantial gains in sample efficiency over trust region policy optimization (TRPO) with generalized advantage estimation (GAE), and improves stability over deep deterministic policy gradient (DDPG), the state-of-the-art on-policy and off-policy methods, on OpenAI Gym's MuJoCo continuous control environments.

Alexander G. de G. Matthews, Mark van der Wilk, Tom Nickson et al.

GPflow is a Gaussian process library that uses TensorFlow for its core computations and Python for its front end. The distinguishing features of GPflow are that it uses variational inference as the primary approximation method, provides concise code through the use of automatic differentiation, has been engineered with a particular emphasis on software testing and is able to exploit GPU hardware.

Gintare Karolina Dziugaite, Zoubin Ghahramani, Daniel M. Roy

Neural network image classifiers are known to be vulnerable to adversarial images, i.e., natural images which have been modified by an adversarial perturbation specifically designed to be imperceptible to humans yet fool the classifier. Not only can adversarial images be generated easily, but these images will often be adversarial for networks trained on disjoint subsets of data or with different architectures. Adversarial images represent a potential security risk as well as a serious machine learning challenge---it is clear that vulnerable neural networks perceive images very differently from humans. Noting that virtually every image classification data set is composed of JPG images, we evaluate the effect of JPG compression on the classification of adversarial images. For Fast-Gradient-Sign perturbations of small magnitude, we found that JPG compression often reverses the drop in classification accuracy to a large extent, but not always. As the magnitude of the perturbations increases, JPG recompression alone is insufficient to reverse the effect.

Nilesh Tripuraneni, Mark Rowland, Zoubin Ghahramani et al.

Hamiltonian Monte Carlo (HMC) exploits Hamiltonian dynamics to construct efficient proposals for Markov chain Monte Carlo (MCMC). In this paper, we present a generalization of HMC which exploits \textit{non-canonical} Hamiltonian dynamics. We refer to this algorithm as magnetic HMC, since in 3 dimensions a subset of the dynamics map onto the mechanics of a charged particle coupled to a magnetic field. We establish a theoretical basis for the use of non-canonical Hamiltonian dynamics in MCMC, and construct a symplectic, leapfrog-like integrator allowing for the implementation of magnetic HMC. Finally, we exhibit several examples where these non-canonical dynamics can lead to improved mixing of magnetic HMC relative to ordinary HMC.

Matej Balog, Balaji Lakshminarayanan, Zoubin Ghahramani et al.

We introduce the Mondrian kernel, a fast random feature approximation to the Laplace kernel. It is suitable for both batch and online learning, and admits a fast kernel-width-selection procedure as the random features can be re-used efficiently for all kernel widths. The features are constructed by sampling trees via a Mondrian process [Roy and Teh, 2009], and we highlight the connection to Mondrian forests [Lakshminarayanan et al., 2014], where trees are also sampled via a Mondrian process, but fit independently. This link provides a new insight into the relationship between kernel methods and random forests.

Shandian Zhe, Kai Zhang, Pengyuan Wang et al.

Tensor factorization is a powerful tool to analyse multi-way data. Compared with traditional multi-linear methods, nonlinear tensor factorization models are capable of capturing more complex relationships in the data. However, they are computationally expensive and may suffer severe learning bias in case of extreme data sparsity. To overcome these limitations, in this paper we propose a distributed, flexible nonlinear tensor factorization model. Our model can effectively avoid the expensive computations and structural restrictions of the Kronecker-product in existing TGP formulations, allowing an arbitrary subset of tensorial entries to be selected to contribute to the training. At the same time, we derive a tractable and tight variational evidence lower bound (ELBO) that enables highly decoupled, parallel computations and high-quality inference. Based on the new bound, we develop a distributed inference algorithm in the MapReduce framework, which is key-value-free and can fully exploit the memory cache mechanism in fast MapReduce systems such as SPARK. Experimental results fully demonstrate the advantages of our method over several state-of-the-art approaches, in terms of both predictive performance and computational efficiency. Moreover, our approach shows a promising potential in the application of Click-Through-Rate (CTR) prediction for online advertising.

Yarin Gal, Zoubin Ghahramani

Recurrent neural networks (RNNs) stand at the forefront of many recent developments in deep learning. Yet a major difficulty with these models is their tendency to overfit, with dropout shown to fail when applied to recurrent layers. Recent results at the intersection of Bayesian modelling and deep learning offer a Bayesian interpretation of common deep learning techniques such as dropout. This grounding of dropout in approximate Bayesian inference suggests an extension of the theoretical results, offering insights into the use of dropout with RNN models. We apply this new variational inference based dropout technique in LSTM and GRU models, assessing it on language modelling and sentiment analysis tasks. The new approach outperforms existing techniques, and to the best of our knowledge improves on the single model state-of-the-art in language modelling with the Penn Treebank (73.4 test perplexity). This extends our arsenal of variational tools in deep learning.

José Miguel Hernández-Lobato, Michael A. Gelbart, Ryan P. Adams et al.

We present an information-theoretic framework for solving global black-box optimization problems that also have black-box constraints. Of particular interest to us is to efficiently solve problems with decoupled constraints, in which subsets of the objective and constraint functions may be evaluated independently. For example, when the objective is evaluated on a CPU and the constraints are evaluated independently on a GPU. These problems require an acquisition function that can be separated into the contributions of the individual function evaluations. We develop one such acquisition function and call it Predictive Entropy Search with Constraints (PESC). PESC is an approximation to the expected information gain criterion and it compares favorably to alternative approaches based on improvement in several synthetic and real-world problems. In addition to this, we consider problems with a mix of functions that are fast and slow to evaluate. These problems require balancing the amount of time spent in the meta-computation of PESC and in the actual evaluation of the target objective. We take a bounded rationality approach and develop partial update for PESC which trades off accuracy against speed. We then propose a method for adaptively switching between the partial and full updates for PESC. This allows us to interpolate between versions of PESC that are efficient in terms of function evaluations and those that are efficient in terms of wall-clock time. Overall, we demonstrate that PESC is an effective algorithm that provides a promising direction towards a unified solution for constrained Bayesian optimization.

Amar Shah, Zoubin Ghahramani

We develop parallel predictive entropy search (PPES), a novel algorithm for Bayesian optimization of expensive black-box objective functions. At each iteration, PPES aims to select a batch of points which will maximize the information gain about the global maximizer of the objective. Well known strategies exist for suggesting a single evaluation point based on previous observations, while far fewer are known for selecting batches of points to evaluate in parallel. The few batch selection schemes that have been studied all resort to greedy methods to compute an optimal batch. To the best of our knowledge, PPES is the first non-greedy batch Bayesian optimization strategy. We demonstrate the benefit of this approach in optimization performance on both synthetic and real world applications, including problems in machine learning, rocket science and robotics.

Roger B. Grosse, Zoubin Ghahramani, Ryan P. Adams

Computing the marginal likelihood (ML) of a model requires marginalizing out all of the parameters and latent variables, a difficult high-dimensional summation or integration problem. To make matters worse, it is often hard to measure the accuracy of one's ML estimates. We present bidirectional Monte Carlo, a technique for obtaining accurate log-ML estimates on data simulated from a model. This method obtains stochastic lower bounds on the log-ML using annealed importance sampling or sequential Monte Carlo, and obtains stochastic upper bounds by running these same algorithms in reverse starting from an exact posterior sample. The true value can be sandwiched between these two stochastic bounds with high probability. Using the ground truth log-ML estimates obtained from our method, we quantitatively evaluate a wide variety of existing ML estimators on several latent variable models: clustering, a low rank approximation, and a binary attributes model. These experiments yield insights into how to accurately estimate marginal likelihoods.