Francisco J. R. Ruiz

Anja Surina, Arun Suggala, George Tsoukalas et al.

We analyze the last-iterate convergence of the Anchored Gradient Descent Ascent algorithm for smooth convex-concave min-max problems. While previous work established a last-iterate rate of $\mathcal{O}(1/t^{2-2p})$ for the squared gradient norm, where $p \in (1/2, 1)$, it remained an open problem whether the improved exact $\mathcal{O}(1/t)$ rate is achievable. In this work, we resolve this question in the affirmative. This result was discovered autonomously by an AI system capable of writing formal proofs in Lean. The Lean proof can be accessed at https://github.com/google-deepmind/formal-conjectures/pull/3675/commits/a13226b49fd3b897f4c409194f3bcbeb96a08515

George Tsoukalas, Anton Kovsharov, Sergey Shirobokov et al.

Large language models (LLMs) increasingly excel at mathematical reasoning, but their unreliability limits their utility in mathematics research. A mitigation is using LLMs to generate formal proofs in languages like Lean. We perform the first large-scale evaluation of this method's ability to solve open problems. Our most capable agent autonomously resolved 9 of 353 open Erdős problems at the per-problem cost of a few hundred dollars, proved 44/492 OEIS conjectures, and is being deployed in combinatorics, optimization, graph theory, algebraic geometry, and quantum optics research. A basic agent alternating LLM-based generation with Lean-based verification replicated the Erdős successes but proved costlier on the hardest problems. These findings demonstrate the power of AI-aided formal proof search and shed light on the agent designs that enable it.

Alexander Novikov, Ngân Vũ, Marvin Eisenberger et al. · deepmind

In this white paper, we present AlphaEvolve, an evolutionary coding agent that substantially enhances capabilities of state-of-the-art LLMs on highly challenging tasks such as tackling open scientific problems or optimizing critical pieces of computational infrastructure. AlphaEvolve orchestrates an autonomous pipeline of LLMs, whose task is to improve an algorithm by making direct changes to the code. Using an evolutionary approach, continuously receiving feedback from one or more evaluators, AlphaEvolve iteratively improves the algorithm, potentially leading to new scientific and practical discoveries. We demonstrate the broad applicability of this approach by applying it to a number of important computational problems. When applied to optimizing critical components of large-scale computational stacks at Google, AlphaEvolve developed a more efficient scheduling algorithm for data centers, found a functionally equivalent simplification in the circuit design of hardware accelerators, and accelerated the training of the LLM underpinning AlphaEvolve itself. Furthermore, AlphaEvolve discovered novel, provably correct algorithms that surpass state-of-the-art solutions on a spectrum of problems in mathematics and computer science, significantly expanding the scope of prior automated discovery methods (Romera-Paredes et al., 2023). Notably, AlphaEvolve developed a search algorithm that found a procedure to multiply two $4 \times 4$ complex-valued matrices using $48$ scalar multiplications; offering the first improvement, after 56 years, over Strassen's algorithm in this setting. We believe AlphaEvolve and coding agents like it can have a significant impact in improving solutions of problems across many areas of science and computation.

Xiaohui Chen, Xu Han, Jiajing Hu et al.

A graph generative model defines a distribution over graphs. One type of generative model is constructed by autoregressive neural networks, which sequentially add nodes and edges to generate a graph. However, the likelihood of a graph under the autoregressive model is intractable, as there are numerous sequences leading to the given graph; this makes maximum likelihood estimation challenging. Instead, in this work we derive the exact joint probability over the graph and the node ordering of the sequential process. From the joint, we approximately marginalize out the node orderings and compute a lower bound on the log-likelihood using variational inference. We train graph generative models by maximizing this bound, without using the ad-hoc node orderings of previous methods. Our experiments show that the log-likelihood bound is significantly tighter than the bound of previous schemes. Moreover, the models fitted with the proposed algorithm can generate high-quality graphs that match the structures of target graphs not seen during training. We have made our code publicly available at \hyperref[https://github.com/tufts-ml/graph-generation-vi]{https://github.com/tufts-ml/graph-generation-vi}.

Francisco J. R. Ruiz, Tuomas Laakkonen, Johannes Bausch et al.

A key challenge in realizing fault-tolerant quantum computers is circuit optimization. Focusing on the most expensive gates in fault-tolerant quantum computation (namely, the T gates), we address the problem of T-count optimization, i.e., minimizing the number of T gates that are needed to implement a given circuit. To achieve this, we develop AlphaTensor-Quantum, a method based on deep reinforcement learning that exploits the relationship between optimizing T-count and tensor decomposition. Unlike existing methods for T-count optimization, AlphaTensor-Quantum can incorporate domain-specific knowledge about quantum computation and leverage gadgets, which significantly reduces the T-count of the optimized circuits. AlphaTensor-Quantum outperforms the existing methods for T-count optimization on a set of arithmetic benchmarks (even when compared without making use of gadgets). Remarkably, it discovers an efficient algorithm akin to Karatsuba's method for multiplication in finite fields. AlphaTensor-Quantum also finds the best human-designed solutions for relevant arithmetic computations used in Shor's algorithm and for quantum chemistry simulation, thus demonstrating it can save hundreds of hours of research by optimizing relevant quantum circuits in a fully automated way.

Virginia Aglietti, Ira Ktena, Jessica Schrouff et al.

The sample efficiency of Bayesian optimization algorithms depends on carefully crafted acquisition functions (AFs) guiding the sequential collection of function evaluations. The best-performing AF can vary significantly across optimization problems, often requiring ad-hoc and problem-specific choices. This work tackles the challenge of designing novel AFs that perform well across a variety of experimental settings. Based on FunSearch, a recent work using Large Language Models (LLMs) for discovery in mathematical sciences, we propose FunBO, an LLM-based method that can be used to learn new AFs written in computer code by leveraging access to a limited number of evaluations for a set of objective functions. We provide the analytic expression of all discovered AFs and evaluate them on various global optimization benchmarks and hyperparameter optimization tasks. We show how FunBO identifies AFs that generalize well in and out of the training distribution of functions, thus outperforming established general-purpose AFs and achieving competitive performance against AFs that are customized to specific function types and are learned via transfer-learning algorithms.

Lorenz Richter, Ayman Boustati, Nikolas Nüsken et al.

We analyse the properties of an unbiased gradient estimator of the ELBO for variational inference, based on the score function method with leave-one-out control variates. We show that this gradient estimator can be obtained using a new loss, defined as the variance of the log-ratio between the exact posterior and the variational approximation, which we call the $\textit{log-variance loss}$. Under certain conditions, the gradient of the log-variance loss equals the gradient of the (negative) ELBO. We show theoretically that this gradient estimator, which we call $\textit{VarGrad}$ due to its connection to the log-variance loss, exhibits lower variance than the score function method in certain settings, and that the leave-one-out control variate coefficients are close to the optimal ones. We empirically demonstrate that VarGrad offers a favourable variance versus computation trade-off compared to other state-of-the-art estimators on a discrete VAE.

Francisco J. R. Ruiz, Michalis K. Titsias, Taylan Cemgil et al.

The variational auto-encoder (VAE) is a deep latent variable model that has two neural networks in an autoencoder-like architecture; one of them parameterizes the model's likelihood. Fitting its parameters via maximum likelihood (ML) is challenging since the computation of the marginal likelihood involves an intractable integral over the latent space; thus the VAE is trained instead by maximizing a variational lower bound. Here, we develop a ML training scheme for VAEs by introducing unbiased estimators of the log-likelihood gradient. We obtain the estimators by augmenting the latent space with a set of importance samples, similarly to the importance weighted auto-encoder (IWAE), and then constructing a Markov chain Monte Carlo coupling procedure on this augmented space. We provide the conditions under which the estimators can be computed in finite time and with finite variance. We show experimentally that VAEs fitted with unbiased estimators exhibit better predictive performance.

Michalis K. Titsias, Francisco J. R. Ruiz, Sotirios Nikoloutsopoulos et al.

We formulate meta learning using information theoretic concepts; namely, mutual information and the information bottleneck. The idea is to learn a stochastic representation or encoding of the task description, given by a training set, that is highly informative about predicting the validation set. By making use of variational approximations to the mutual information, we derive a general and tractable framework for meta learning. This framework unifies existing gradient-based algorithms and also allows us to derive new algorithms. In particular, we develop a memory-based algorithm that uses Gaussian processes to obtain non-parametric encoding representations. We demonstrate our method on a few-shot regression problem and on four few-shot classification problems, obtaining competitive accuracy when compared to existing baselines.

Adji B. Dieng, Francisco J. R. Ruiz, David M. Blei et al.

Generative adversarial networks (GANs) are a powerful approach to unsupervised learning. They have achieved state-of-the-art performance in the image domain. However, GANs are limited in two ways. They often learn distributions with low support---a phenomenon known as mode collapse---and they do not guarantee the existence of a probability density, which makes evaluating generalization using predictive log-likelihood impossible. In this paper, we develop the prescribed GAN (PresGAN) to address these shortcomings. PresGANs add noise to the output of a density network and optimize an entropy-regularized adversarial loss. The added noise renders tractable approximations of the predictive log-likelihood and stabilizes the training procedure. The entropy regularizer encourages PresGANs to capture all the modes of the data distribution. Fitting PresGANs involves computing the intractable gradients of the entropy regularization term; PresGANs sidestep this intractability using unbiased stochastic estimates. We evaluate PresGANs on several datasets and found they mitigate mode collapse and generate samples with high perceptual quality. We further found that PresGANs reduce the gap in performance in terms of predictive log-likelihood between traditional GANs and variational autoencoders (VAEs).

Adji B. Dieng, Francisco J. R. Ruiz, David M. Blei

Topic modeling analyzes documents to learn meaningful patterns of words. For documents collected in sequence, dynamic topic models capture how these patterns vary over time. We develop the dynamic embedded topic model (D-ETM), a generative model of documents that combines dynamic latent Dirichlet allocation (D-LDA) and word embeddings. The D-ETM models each word with a categorical distribution parameterized by the inner product between the word embedding and a per-time-step embedding representation of its assigned topic. The D-ETM learns smooth topic trajectories by defining a random walk prior over the embedding representations of the topics. We fit the D-ETM using structured amortized variational inference with a recurrent neural network. On three different corpora---a collection of United Nations debates, a set of ACL abstracts, and a dataset of Science Magazine articles---we found that the D-ETM outperforms D-LDA on a document completion task. We further found that the D-ETM learns more diverse and coherent topics than D-LDA while requiring significantly less time to fit.

Adji B. Dieng, Francisco J. R. Ruiz, David M. Blei

Topic modeling analyzes documents to learn meaningful patterns of words. However, existing topic models fail to learn interpretable topics when working with large and heavy-tailed vocabularies. To this end, we develop the Embedded Topic Model (ETM), a generative model of documents that marries traditional topic models with word embeddings. In particular, it models each word with a categorical distribution whose natural parameter is the inner product between a word embedding and an embedding of its assigned topic. To fit the ETM, we develop an efficient amortized variational inference algorithm. The ETM discovers interpretable topics even with large vocabularies that include rare words and stop words. It outperforms existing document models, such as latent Dirichlet allocation (LDA), in terms of both topic quality and predictive performance.

Francisco J. R. Ruiz, Michalis K. Titsias

We develop a method to combine Markov chain Monte Carlo (MCMC) and variational inference (VI), leveraging the advantages of both inference approaches. Specifically, we improve the variational distribution by running a few MCMC steps. To make inference tractable, we introduce the variational contrastive divergence (VCD), a new divergence that replaces the standard Kullback-Leibler (KL) divergence used in VI. The VCD captures a notion of discrepancy between the initial variational distribution and its improved version (obtained after running the MCMC steps), and it converges asymptotically to the symmetrized KL divergence between the variational distribution and the posterior of interest. The VCD objective can be optimized efficiently with respect to the variational parameters via stochastic optimization. We show experimentally that optimizing the VCD leads to better predictive performance on two latent variable models: logistic matrix factorization and variational autoencoders (VAEs).

Maryam Fatemi, Karl Granström, Lennart Svensson et al.

This paper addresses the mapping problem. Using a conjugate prior form, we derive the exact theoretical batch multi-object posterior density of the map given a set of measurements. The landmarks in the map are modeled as extended objects, and the measurements are described as a Poisson process, conditioned on the map. We use a Poisson process prior on the map and prove that the posterior distribution is a hybrid Poisson, multi-Bernoulli mixture distribution. We devise a Gibbs sampling algorithm to sample from the batch multi-object posterior. The proposed method can handle uncertainties in the data associations and the cardinality of the set of landmarks, and is parallelizable, making it suitable for large-scale problems. The performance of the proposed method is evaluated on synthetic data and is shown to outperform a state-of-the-art method.

Francisco J. R. Ruiz, Isabel Valera, Lennart Svensson et al.

New communication standards need to deal with machine-to-machine communications, in which users may start or stop transmitting at any time in an asynchronous manner. Thus, the number of users is an unknown and time-varying parameter that needs to be accurately estimated in order to properly recover the symbols transmitted by all users in the system. In this paper, we address the problem of joint channel parameter and data estimation in a multiuser communication channel in which the number of transmitters is not known. For that purpose, we develop the infinite factorial finite state machine model, a Bayesian nonparametric model based on the Markov Indian buffet that allows for an unbounded number of transmitters with arbitrary channel length. We propose an inference algorithm that makes use of slice sampling and particle Gibbs with ancestor sampling. Our approach is fully blind as it does not require a prior channel estimation step, prior knowledge of the number of transmitters, or any signaling information. Our experimental results, loosely based on the LTE random access channel, show that the proposed approach can effectively recover the data-generating process for a wide range of scenarios, with varying number of transmitters, number of receivers, constellation order, channel length, and signal-to-noise ratio.

Michalis K. Titsias, Francisco J. R. Ruiz

We develop unbiased implicit variational inference (UIVI), a method that expands the applicability of variational inference by defining an expressive variational family. UIVI considers an implicit variational distribution obtained in a hierarchical manner using a simple reparameterizable distribution whose variational parameters are defined by arbitrarily flexible deep neural networks. Unlike previous works, UIVI directly optimizes the evidence lower bound (ELBO) rather than an approximation to the ELBO. We demonstrate UIVI on several models, including Bayesian multinomial logistic regression and variational autoencoders, and show that UIVI achieves both tighter ELBO and better predictive performance than existing approaches at a similar computational cost.

Francisco J. R. Ruiz, Michalis K. Titsias, Adji B. Dieng et al.

Categorical distributions are ubiquitous in machine learning, e.g., in classification, language models, and recommendation systems. However, when the number of possible outcomes is very large, using categorical distributions becomes computationally expensive, as the complexity scales linearly with the number of outcomes. To address this problem, we propose augment and reduce (A&R), a method to alleviate the computational complexity. A&R uses two ideas: latent variable augmentation and stochastic variational inference. It maximizes a lower bound on the marginal likelihood of the data. Unlike existing methods which are specific to softmax, A&R is more general and is amenable to other categorical models, such as multinomial probit. On several large-scale classification problems, we show that A&R provides a tighter bound on the marginal likelihood and has better predictive performance than existing approaches.

Francisco J. R. Ruiz, Susan Athey, David M. Blei

We develop SHOPPER, a sequential probabilistic model of shopping data. SHOPPER uses interpretable components to model the forces that drive how a customer chooses products; in particular, we designed SHOPPER to capture how items interact with other items. We develop an efficient posterior inference algorithm to estimate these forces from large-scale data, and we analyze a large dataset from a major chain grocery store. We are interested in answering counterfactual queries about changes in prices. We found that SHOPPER provides accurate predictions even under price interventions, and that it helps identify complementary and substitutable pairs of products.

Christian A. Naesseth, Francisco J. R. Ruiz, Scott W. Linderman et al.

Variational inference using the reparameterization trick has enabled large-scale approximate Bayesian inference in complex probabilistic models, leveraging stochastic optimization to sidestep intractable expectations. The reparameterization trick is applicable when we can simulate a random variable by applying a differentiable deterministic function on an auxiliary random variable whose distribution is fixed. For many distributions of interest (such as the gamma or Dirichlet), simulation of random variables relies on acceptance-rejection sampling. The discontinuity introduced by the accept-reject step means that standard reparameterization tricks are not applicable. We propose a new method that lets us leverage reparameterization gradients even when variables are outputs of a acceptance-rejection sampling algorithm. Our approach enables reparameterization on a larger class of variational distributions. In several studies of real and synthetic data, we show that the variance of the estimator of the gradient is significantly lower than other state-of-the-art methods. This leads to faster convergence of stochastic gradient variational inference.

Francisco J. R. Ruiz, Michalis K. Titsias, David M. Blei

The reparameterization gradient has become a widely used method to obtain Monte Carlo gradients to optimize the variational objective. However, this technique does not easily apply to commonly used distributions such as beta or gamma without further approximations, and most practical applications of the reparameterization gradient fit Gaussian distributions. In this paper, we introduce the generalized reparameterization gradient, a method that extends the reparameterization gradient to a wider class of variational distributions. Generalized reparameterizations use invertible transformations of the latent variables which lead to transformed distributions that weakly depend on the variational parameters. This results in new Monte Carlo gradients that combine reparameterization gradients and score function gradients. We demonstrate our approach on variational inference for two complex probabilistic models. The generalized reparameterization is effective: even a single sample from the variational distribution is enough to obtain a low-variance gradient.

Maja R. Rudolph, Francisco J. R. Ruiz, Stephan Mandt et al.

Word embeddings are a powerful approach for capturing semantic similarity among terms in a vocabulary. In this paper, we develop exponential family embeddings, a class of methods that extends the idea of word embeddings to other types of high-dimensional data. As examples, we studied neural data with real-valued observations, count data from a market basket analysis, and ratings data from a movie recommendation system. The main idea is to model each observation conditioned on a set of other observations. This set is called the context, and the way the context is defined is a modeling choice that depends on the problem. In language the context is the surrounding words; in neuroscience the context is close-by neurons; in market basket data the context is other items in the shopping cart. Each type of embedding model defines the context, the exponential family of conditional distributions, and how the latent embedding vectors are shared across data. We infer the embeddings with a scalable algorithm based on stochastic gradient descent. On all three applications - neural activity of zebrafish, users' shopping behavior, and movie ratings - we found exponential family embedding models to be more effective than other types of dimension reduction. They better reconstruct held-out data and find interesting qualitative structure.

Francisco J. R. Ruiz, Michalis K. Titsias, David M. Blei

We introduce overdispersed black-box variational inference, a method to reduce the variance of the Monte Carlo estimator of the gradient in black-box variational inference. Instead of taking samples from the variational distribution, we use importance sampling to take samples from an overdispersed distribution in the same exponential family as the variational approximation. Our approach is general since it can be readily applied to any exponential family distribution, which is the typical choice for the variational approximation. We run experiments on two non-conjugate probabilistic models to show that our method effectively reduces the variance, and the overhead introduced by the computation of the proposal parameters and the importance weights is negligible. We find that our overdispersed importance sampling scheme provides lower variance than black-box variational inference, even when the latter uses twice the number of samples. This results in faster convergence of the black-box inference procedure.

Francisco J. R. Ruiz, Isabel Valera, Carlos Blanco et al.

The analysis of comorbidity is an open and complex research field in the branch of psychiatry, where clinical experience and several studies suggest that the relation among the psychiatric disorders may have etiological and treatment implications. In this paper, we are interested in applying latent feature modeling to find the latent structure behind the psychiatric disorders that can help to examine and explain the relationships among them. To this end, we use the large amount of information collected in the National Epidemiologic Survey on Alcohol and Related Conditions (NESARC) database and propose to model these data using a nonparametric latent model based on the Indian Buffet Process (IBP). Due to the discrete nature of the data, we first need to adapt the observation model for discrete random variables. We propose a generative model in which the observations are drawn from a multinomial-logit distribution given the IBP matrix. The implementation of an efficient Gibbs sampler is accomplished using the Laplace approximation, which allows integrating out the weighting factors of the multinomial-logit likelihood model. We also provide a variational inference algorithm for this model, which provides a complementary (and less expensive in terms of computational complexity) alternative to the Gibbs sampler allowing us to deal with a larger number of data. Finally, we use the model to analyze comorbidity among the psychiatric disorders diagnosed by experts from the NESARC database.