James Martens

Sheheryar Zaidi, Michael Schaarschmidt, James Martens et al. · deepmind

Many important problems involving molecular property prediction from 3D structures have limited data, posing a generalization challenge for neural networks. In this paper, we describe a pre-training technique based on denoising that achieves a new state-of-the-art in molecular property prediction by utilizing large datasets of 3D molecular structures at equilibrium to learn meaningful representations for downstream tasks. Relying on the well-known link between denoising autoencoders and score-matching, we show that the denoising objective corresponds to learning a molecular force field -- arising from approximating the Boltzmann distribution with a mixture of Gaussians -- directly from equilibrium structures. Our experiments demonstrate that using this pre-training objective significantly improves performance on multiple benchmarks, achieving a new state-of-the-art on the majority of targets in the widely used QM9 dataset. Our analysis then provides practical insights into the effects of different factors -- dataset sizes, model size and architecture, and the choice of upstream and downstream datasets -- on pre-training.

Clare Lyle, Zeyu Zheng, Khimya Khetarpal et al. · deepmind

Normalization layers have recently experienced a renaissance in the deep reinforcement learning and continual learning literature, with several works highlighting diverse benefits such as improving loss landscape conditioning and combatting overestimation bias. However, normalization brings with it a subtle but important side effect: an equivalence between growth in the norm of the network parameters and decay in the effective learning rate. This becomes problematic in continual learning settings, where the resulting effective learning rate schedule may decay to near zero too quickly relative to the timescale of the learning problem. We propose to make the learning rate schedule explicit with a simple re-parameterization which we call Normalize-and-Project (NaP), which couples the insertion of normalization layers with weight projection, ensuring that the effective learning rate remains constant throughout training. This technique reveals itself as a powerful analytical tool to better understand learning rate schedules in deep reinforcement learning, and as a means of improving robustness to nonstationarity in synthetic plasticity loss benchmarks along with both the single-task and sequential variants of the Arcade Learning Environment. We also show that our approach can be easily applied to popular architectures such as ResNets and transformers while recovering and in some cases even slightly improving the performance of the base model in common stationary benchmarks.

Bobby He, James Martens, Guodong Zhang et al. · utoronto

Skip connections and normalisation layers form two standard architectural components that are ubiquitous for the training of Deep Neural Networks (DNNs), but whose precise roles are poorly understood. Recent approaches such as Deep Kernel Shaping have made progress towards reducing our reliance on them, using insights from wide NN kernel theory to improve signal propagation in vanilla DNNs (which we define as networks without skips or normalisation). However, these approaches are incompatible with the self-attention layers present in transformers, whose kernels are intrinsically more complicated to analyse and control. And so the question remains: is it possible to train deep vanilla transformers? We answer this question in the affirmative by designing several approaches that use combinations of parameter initialisations, bias matrices and location-dependent rescaling to achieve faithful signal propagation in vanilla transformers. Our methods address various intricacies specific to signal propagation in transformers, including the interaction with positional encoding and causal masking. In experiments on WikiText-103 and C4, our approaches enable deep transformers without normalisation to train at speeds matching their standard counterparts, and deep vanilla transformers to reach the same performance as standard ones after about 5 times more iterations.

Guodong Zhang, Aleksandar Botev, James Martens · utoronto

Training very deep neural networks is still an extremely challenging task. The common solution is to use shortcut connections and normalization layers, which are both crucial ingredients in the popular ResNet architecture. However, there is strong evidence to suggest that ResNets behave more like ensembles of shallower networks than truly deep ones. Recently, it was shown that deep vanilla networks (i.e. networks without normalization layers or shortcut connections) can be trained as fast as ResNets by applying certain transformations to their activation functions. However, this method (called Deep Kernel Shaping) isn't fully compatible with ReLUs, and produces networks that overfit significantly more than ResNets on ImageNet. In this work, we rectify this situation by developing a new type of transformation that is fully compatible with a variant of ReLUs -- Leaky ReLUs. We show in experiments that our method, which introduces negligible extra computational cost, achieves validation accuracies with deep vanilla networks that are competitive with ResNets (of the same width/depth), and significantly higher than those obtained with the Edge of Chaos (EOC) method. And unlike with EOC, the validation accuracies we obtain do not get worse with depth.

Gemini Team, Petko Georgiev, Ving Ian Lei et al. · deepmind, mila

In this report, we introduce the Gemini 1.5 family of models, representing the next generation of highly compute-efficient multimodal models capable of recalling and reasoning over fine-grained information from millions of tokens of context, including multiple long documents and hours of video and audio. The family includes two new models: (1) an updated Gemini 1.5 Pro, which exceeds the February version on the great majority of capabilities and benchmarks; (2) Gemini 1.5 Flash, a more lightweight variant designed for efficiency with minimal regression in quality. Gemini 1.5 models achieve near-perfect recall on long-context retrieval tasks across modalities, improve the state-of-the-art in long-document QA, long-video QA and long-context ASR, and match or surpass Gemini 1.0 Ultra's state-of-the-art performance across a broad set of benchmarks. Studying the limits of Gemini 1.5's long-context ability, we find continued improvement in next-token prediction and near-perfect retrieval (>99%) up to at least 10M tokens, a generational leap over existing models such as Claude 3.0 (200k) and GPT-4 Turbo (128k). Finally, we highlight real-world use cases, such as Gemini 1.5 collaborating with professionals on completing their tasks achieving 26 to 75% time savings across 10 different job categories, as well as surprising new capabilities of large language models at the frontier; when given a grammar manual for Kalamang, a language with fewer than 200 speakers worldwide, the model learns to translate English to Kalamang at a similar level to a person who learned from the same content.

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.

Clare Lyle, Zeyu Zheng, Khimya Khetarpal et al. · deepmind

Underpinning the past decades of work on the design, initialization, and optimization of neural networks is a seemingly innocuous assumption: that the network is trained on a \textit{stationary} data distribution. In settings where this assumption is violated, e.g.\ deep reinforcement learning, learning algorithms become unstable and brittle with respect to hyperparameters and even random seeds. One factor driving this instability is the loss of plasticity, meaning that updating the network's predictions in response to new information becomes more difficult as training progresses. While many recent works provide analyses and partial solutions to this phenomenon, a fundamental question remains unanswered: to what extent do known mechanisms of plasticity loss overlap, and how can mitigation strategies be combined to best maintain the trainability of a network? This paper addresses these questions, showing that loss of plasticity can be decomposed into multiple independent mechanisms and that, while intervening on any single mechanism is insufficient to avoid the loss of plasticity in all cases, intervening on multiple mechanisms in conjunction results in highly robust learning algorithms. We show that a combination of layer normalization and weight decay is highly effective at maintaining plasticity in a variety of synthetic nonstationary learning tasks, and further demonstrate its effectiveness on naturally arising nonstationarities, including reinforcement learning in the Arcade Learning Environment.

Razvan Pascanu, Clare Lyle, Ionut-Vlad Modoranu et al. · deepmind

Due to the nonlinear nature of Deep Neural Networks (DNNs), one can not guarantee convergence to a unique global minimum of the loss when using optimizers relying only on local information, such as SGD. Indeed, this was a primary source of skepticism regarding the feasibility of DNNs in the early days of the field. The past decades of progress in deep learning have revealed this skepticism to be misplaced, and a large body of empirical evidence shows that sufficiently large DNNs following standard training protocols exhibit well-behaved optimization dynamics that converge to performant solutions. This success has biased the community to use convex optimization as a mental model for learning, leading to a focus on training efficiency, either in terms of required iteration, FLOPs or wall-clock time, when improving optimizers. We argue that, while this perspective has proven extremely fruitful, another perspective specific to DNNs has received considerably less attention: the optimizer not only influences the rate of convergence, but also the qualitative properties of the learned solutions. Restated, the optimizer can and will encode inductive biases and change the effective expressivity of a given class of models. Furthermore, we believe the optimizer can be an effective way of encoding desiderata in the learning process. We contend that the community should aim at understanding the biases of already existing methods, as well as aim to build new optimizers with the explicit intent of inducing certain properties of the solution, rather than solely judging them based on their convergence rates. We hope our arguments will inspire research to improve our understanding of how the learning process can impact the type of solution we converge to, and lead to a greater recognition of optimizers design as a critical lever that complements the roles of architecture and data in shaping model outcomes.

Yiping Ji, James Martens, Jianqiao Zheng et al.

Transformers have achieved remarkable success across a wide range of applications, a feat often attributed to their scalability. Yet training them without skip (residual) connections remains notoriously difficult. While skips stabilize optimization, they also disrupt the hierarchical structure of representations, raising the long-standing question of whether transformers can be trained efficiently without them. In this work, we address this problem by analyzing the Jacobian of a skipless transformer block, showing why skips improve conditioning and revealing that their stabilization benefits can be recovered through a principled initialization strategy. Building on this insight, we introduce the first method that enables stable and efficient training of skipless transformers without altering the standard architecture. We validate our approach on Vision Transformers (ViTs) in both supervised and self-supervised settings, demonstrating that skipless ViTs trained with our initialization overcome the usual optimization barriers, learn richer hierarchical representations, and outperform strong baselines, that incorporate skip connections, on dense prediction benchmarks. These results show that skip connections are not a fundamental requirement for training ViTs and open new avenues for hierarchical representation learning in vision models.

Leo Zhang, James Martens

Softmax Self-Attention (SSA) is a key component of Transformer architectures. However, when utilised within skipless architectures, which aim to improve representation learning, recent work has highlighted the inherent instability of SSA due to inducing rank collapse and poorly-conditioned Jacobians. In this work, we design a novel attention mechanism: Orthogonal Self-Attention (OSA), which aims to bypass these issues with SSA, in order to allow for (non-causal) Transformers without skip connections and normalisation layers to be more easily trained. In particular, OSA parametrises the attention matrix to be orthogonal via mapping a skew-symmetric matrix, formed from query-key values, through the matrix exponential. We show that this can be practically implemented, by exploiting the low-rank structure of our query-key values, resulting in the computational complexity and memory cost of OSA scaling linearly with sequence length. Furthermore, we derive an initialisation scheme for which we prove ensures that the Jacobian of OSA is well-conditioned.

James Martens, Andy Ballard, Guillaume Desjardins et al.

Using an extended and formalized version of the Q/C map analysis of Poole et al. (2016), along with Neural Tangent Kernel theory, we identify the main pathologies present in deep networks that prevent them from training fast and generalizing to unseen data, and show how these can be avoided by carefully controlling the "shape" of the network's initialization-time kernel function. We then develop a method called Deep Kernel Shaping (DKS), which accomplishes this using a combination of precise parameter initialization, activation function transformations, and small architectural tweaks, all of which preserve the model class. In our experiments we show that DKS enables SGD training of residual networks without normalization layers on Imagenet and CIFAR-10 classification tasks at speeds comparable to standard ResNetV2 and Wide-ResNet models, with only a small decrease in generalization performance. And when using K-FAC as the optimizer, we achieve similar results for networks without skip connections. Our results apply for a large variety of activation functions, including those which traditionally perform very badly, such as the logistic sigmoid. In addition to DKS, we contribute a detailed analysis of skip connections, normalization layers, special activation functions like RELU and SELU, and various initialization schemes, explaining their effectiveness as alternative (and ultimately incomplete) ways of "shaping" the network's initialization-time kernel.

James Martens

In this note we extend kernel function approximation results for neural networks with Gaussian-distributed weights to single-layer networks initialized using Haar-distributed random orthogonal matrices (with possible rescaling). This is accomplished using recent results from random matrix theory.

Guodong Zhang, Lala Li, Zachary Nado et al.

Increasing the batch size is a popular way to speed up neural network training, but beyond some critical batch size, larger batch sizes yield diminishing returns. In this work, we study how the critical batch size changes based on properties of the optimization algorithm, including acceleration and preconditioning, through two different lenses: large scale experiments, and analysis of a simple noisy quadratic model (NQM). We experimentally demonstrate that optimization algorithms that employ preconditioning, specifically Adam and K-FAC, result in much larger critical batch sizes than stochastic gradient descent with momentum. We also demonstrate that the NQM captures many of the essential features of real neural network training, despite being drastically simpler to work with. The NQM predicts our results with preconditioned optimizers, previous results with accelerated gradient descent, and other results around optimal learning rates and large batch training, making it a useful tool to generate testable predictions about neural network optimization.

Chongli Qin, James Martens, Sven Gowal et al.

Adversarial training is an effective methodology for training deep neural networks that are robust against adversarial, norm-bounded perturbations. However, the computational cost of adversarial training grows prohibitively as the size of the model and number of input dimensions increase. Further, training against less expensive and therefore weaker adversaries produces models that are robust against weak attacks but break down under attacks that are stronger. This is often attributed to the phenomenon of gradient obfuscation; such models have a highly non-linear loss surface in the vicinity of training examples, making it hard for gradient-based attacks to succeed even though adversarial examples still exist. In this work, we introduce a novel regularizer that encourages the loss to behave linearly in the vicinity of the training data, thereby penalizing gradient obfuscation while encouraging robustness. We show via extensive experiments on CIFAR-10 and ImageNet, that models trained with our regularizer avoid gradient obfuscation and can be trained significantly faster than adversarial training. Using this regularizer, we exceed current state of the art and achieve 47% adversarial accuracy for ImageNet with l-infinity adversarial perturbations of radius 4/255 under an untargeted, strong, white-box attack. Additionally, we match state of the art results for CIFAR-10 at 8/255.

Guodong Zhang, James Martens, Roger Grosse

Natural gradient descent has proven effective at mitigating the effects of pathological curvature in neural network optimization, but little is known theoretically about its convergence properties, especially for \emph{nonlinear} networks. In this work, we analyze for the first time the speed of convergence of natural gradient descent on nonlinear neural networks with squared-error loss. We identify two conditions which guarantee efficient convergence from random initializations: (1) the Jacobian matrix (of network's output for all training cases with respect to the parameters) has full row rank, and (2) the Jacobian matrix is stable for small perturbations around the initialization. For two-layer ReLU neural networks, we prove that these two conditions do in fact hold throughout the training, under the assumptions of nondegenerate inputs and overparameterization. We further extend our analysis to more general loss functions. Lastly, we show that K-FAC, an approximate natural gradient descent method, also converges to global minima under the same assumptions, and we give a bound on the rate of this convergence.

Alistair Letcher, David Balduzzi, Sebastien Racaniere et al.

Deep learning is built on the foundational guarantee that gradient descent on an objective function converges to local minima. Unfortunately, this guarantee fails in settings, such as generative adversarial nets, that exhibit multiple interacting losses. The behavior of gradient-based methods in games is not well understood -- and is becoming increasingly important as adversarial and multi-objective architectures proliferate. In this paper, we develop new tools to understand and control the dynamics in n-player differentiable games. The key result is to decompose the game Jacobian into two components. The first, symmetric component, is related to potential games, which reduce to gradient descent on an implicit function. The second, antisymmetric component, relates to Hamiltonian games, a new class of games that obey a conservation law akin to conservation laws in classical mechanical systems. The decomposition motivates Symplectic Gradient Adjustment (SGA), a new algorithm for finding stable fixed points in differentiable games. Basic experiments show SGA is competitive with recently proposed algorithms for finding stable fixed points in GANs -- while at the same time being applicable to, and having guarantees in, much more general cases.

Tim Cooijmans, James Martens

The recently proposed Unbiased Online Recurrent Optimization algorithm (UORO, arXiv:1702.05043) uses an unbiased approximation of RTRL to achieve fully online gradient-based learning in RNNs. In this work we analyze the variance of the gradient estimate computed by UORO, and propose several possible changes to the method which reduce this variance both in theory and practice. We also contribute significantly to the theoretical and intuitive understanding of UORO (and its existing variance reduction technique), and demonstrate a fundamental connection between its gradient estimate and the one that would be computed by REINFORCE if small amounts of noise were added to the RNN's hidden units.

David Balduzzi, Sebastien Racaniere, James Martens et al.

The cornerstone underpinning deep learning is the guarantee that gradient descent on an objective converges to local minima. Unfortunately, this guarantee fails in settings, such as generative adversarial nets, where there are multiple interacting losses. The behavior of gradient-based methods in games is not well understood -- and is becoming increasingly important as adversarial and multi-objective architectures proliferate. In this paper, we develop new techniques to understand and control the dynamics in general games. The key result is to decompose the second-order dynamics into two components. The first is related to potential games, which reduce to gradient descent on an implicit function; the second relates to Hamiltonian games, a new class of games that obey a conservation law, akin to conservation laws in classical mechanical systems. The decomposition motivates Symplectic Gradient Adjustment (SGA), a new algorithm for finding stable fixed points in general games. Basic experiments show SGA is competitive with recently proposed algorithms for finding stable fixed points in GANs -- whilst at the same time being applicable to -- and having guarantees in -- much more general games.

Roger Grosse, James Martens

Second-order optimization methods such as natural gradient descent have the potential to speed up training of neural networks by correcting for the curvature of the loss function. Unfortunately, the exact natural gradient is impractical to compute for large models, and most approximations either require an expensive iterative procedure or make crude approximations to the curvature. We present Kronecker Factors for Convolution (KFC), a tractable approximation to the Fisher matrix for convolutional networks based on a structured probabilistic model for the distribution over backpropagated derivatives. Similarly to the recently proposed Kronecker-Factored Approximate Curvature (K-FAC), each block of the approximate Fisher matrix decomposes as the Kronecker product of small matrices, allowing for efficient inversion. KFC captures important curvature information while still yielding comparably efficient updates to stochastic gradient descent (SGD). We show that the updates are invariant to commonly used reparameterizations, such as centering of the activations. In our experiments, approximate natural gradient descent with KFC was able to train convolutional networks several times faster than carefully tuned SGD. Furthermore, it was able to train the networks in 10-20 times fewer iterations than SGD, suggesting its potential applicability in a distributed setting.

Arvind Neelakantan, Luke Vilnis, Quoc V. Le et al.

Deep feedforward and recurrent networks have achieved impressive results in many perception and language processing applications. This success is partially attributed to architectural innovations such as convolutional and long short-term memory networks. The main motivation for these architectural innovations is that they capture better domain knowledge, and importantly are easier to optimize than more basic architectures. Recently, more complex architectures such as Neural Turing Machines and Memory Networks have been proposed for tasks including question answering and general computation, creating a new set of optimization challenges. In this paper, we discuss a low-overhead and easy-to-implement technique of adding gradient noise which we find to be surprisingly effective when training these very deep architectures. The technique not only helps to avoid overfitting, but also can result in lower training loss. This method alone allows a fully-connected 20-layer deep network to be trained with standard gradient descent, even starting from a poor initialization. We see consistent improvements for many complex models, including a 72% relative reduction in error rate over a carefully-tuned baseline on a challenging question-answering task, and a doubling of the number of accurate binary multiplication models learned across 7,000 random restarts. We encourage further application of this technique to additional complex modern architectures.

James Martens, Roger Grosse

We propose an efficient method for approximating natural gradient descent in neural networks which we call Kronecker-Factored Approximate Curvature (K-FAC). K-FAC is based on an efficiently invertible approximation of a neural network's Fisher information matrix which is neither diagonal nor low-rank, and in some cases is completely non-sparse. It is derived by approximating various large blocks of the Fisher (corresponding to entire layers) as being the Kronecker product of two much smaller matrices. While only several times more expensive to compute than the plain stochastic gradient, the updates produced by K-FAC make much more progress optimizing the objective, which results in an algorithm that can be much faster than stochastic gradient descent with momentum in practice. And unlike some previously proposed approximate natural-gradient/Newton methods which use high-quality non-diagonal curvature matrices (such as Hessian-free optimization), K-FAC works very well in highly stochastic optimization regimes. This is because the cost of storing and inverting K-FAC's approximation to the curvature matrix does not depend on the amount of data used to estimate it, which is a feature typically associated only with diagonal or low-rank approximations to the curvature matrix.

James Martens

Natural gradient descent is an optimization method traditionally motivated from the perspective of information geometry, and works well for many applications as an alternative to stochastic gradient descent. In this paper we critically analyze this method and its properties, and show how it can be viewed as a type of 2nd-order optimization method, with the Fisher information matrix acting as a substitute for the Hessian. In many important cases, the Fisher information matrix is shown to be equivalent to the Generalized Gauss-Newton matrix, which both approximates the Hessian, but also has certain properties that favor its use over the Hessian. This perspective turns out to have significant implications for the design of a practical and robust natural gradient optimizer, as it motivates the use of techniques like trust regions and Tikhonov regularization. Additionally, we make a series of contributions to the understanding of natural gradient and 2nd-order methods, including: a thorough analysis of the convergence speed of stochastic natural gradient descent (and more general stochastic 2nd-order methods) as applied to convex quadratics, a critical examination of the oft-used "empirical" approximation of the Fisher matrix, and an analysis of the (approximate) parameterization invariance property possessed by natural gradient methods (which we show also holds for certain other curvature, but notably not the Hessian).

James Martens, Venkatesh Medabalimi

Sum Product Networks (SPNs) are a recently developed class of deep generative models which compute their associated unnormalized density functions using a special type of arithmetic circuit. When certain sufficient conditions, called the decomposability and completeness conditions (or "D&C" conditions), are imposed on the structure of these circuits, marginal densities and other useful quantities, which are typically intractable for other deep generative models, can be computed by what amounts to a single evaluation of the network (which is a property known as "validity"). However, the effect that the D&C conditions have on the capabilities of D&C SPNs is not well understood. In this work we analyze the D&C conditions, expose the various connections that D&C SPNs have with multilinear arithmetic circuits, and consider the question of how well they can capture various distributions as a function of their size and depth. Among our various contributions is a result which establishes the existence of a relatively simple distribution with fully tractable marginal densities which cannot be efficiently captured by D&C SPNs of any depth, but which can be efficiently captured by various other deep generative models. We also show that with each additional layer of depth permitted, the set of distributions which can be efficiently captured by D&C SPNs grows in size. This kind of "depth hierarchy" property has been widely conjectured to hold for various deep models, but has never been proven for any of them. Some of our other contributions include a new characterization of the D&C conditions as sufficient and necessary ones for a slightly strengthened notion of validity, and various state-machine characterizations of the types of computations that can be performed efficiently by D&C SPNs.

James Martens, Ilya Sutskever, Kevin Swersky

In this work we develop Curvature Propagation (CP), a general technique for efficiently computing unbiased approximations of the Hessian of any function that is computed using a computational graph. At the cost of roughly two gradient evaluations, CP can give a rank-1 approximation of the whole Hessian, and can be repeatedly applied to give increasingly precise unbiased estimates of any or all of the entries of the Hessian. Of particular interest is the diagonal of the Hessian, for which no general approach is known to exist that is both efficient and accurate. We show in experiments that CP turns out to work well in practice, giving very accurate estimates of the Hessian of neural networks, for example, with a relatively small amount of work. We also apply CP to Score Matching, where a diagonal of a Hessian plays an integral role in the Score Matching objective, and where it is usually computed exactly using inefficient algorithms which do not scale to larger and more complex models.