Bruno Mlodozeniec

Dmitrii Krasheninnikov, Egor Krasheninnikov, Bruno Mlodozeniec et al. · mila

We demonstrate that LLMs may learn indicators of document usefulness and modulate their updates accordingly. We introduce random strings ("tags") as indicators of usefulness in a synthetic fine-tuning dataset. Fine-tuning on this dataset leads to implicit meta-learning (IML): in further fine-tuning, the model updates to make more use of text that is tagged as useful. We perform a thorough empirical investigation of this phenomenon, finding (among other things) that (i) it occurs in both pretrained LLMs and those trained from scratch, as well as on a vision task, and (ii) larger models and smaller batch sizes tend to give more IML. We also use probing to examine how IML changes the way models store knowledge in their parameters. Finally, we reflect on what our results might imply about capabilities, risks, and controllability of future AI systems. Our code can be found at https://github.com/krasheninnikov/internalization.

Leon Klein, Andrew Y. K. Foong, Tor Erlend Fjelde et al.

Molecular dynamics (MD) simulation is a widely used technique to simulate molecular systems, most commonly at the all-atom resolution where equations of motion are integrated with timesteps on the order of femtoseconds ($1\textrm{fs}=10^{-15}\textrm{s}$). MD is often used to compute equilibrium properties, which requires sampling from an equilibrium distribution such as the Boltzmann distribution. However, many important processes, such as binding and folding, occur over timescales of milliseconds or beyond, and cannot be efficiently sampled with conventional MD. Furthermore, new MD simulations need to be performed for each molecular system studied. We present Timewarp, an enhanced sampling method which uses a normalising flow as a proposal distribution in a Markov chain Monte Carlo method targeting the Boltzmann distribution. The flow is trained offline on MD trajectories and learns to make large steps in time, simulating the molecular dynamics of $10^{5} - 10^{6}\:\textrm{fs}$. Crucially, Timewarp is transferable between molecular systems: once trained, we show that it generalises to unseen small peptides (2-4 amino acids) at all-atom resolution, exploring their metastable states and providing wall-clock acceleration of sampling compared to standard MD. Our method constitutes an important step towards general, transferable algorithms for accelerating MD.

Louis Bethune, Victor Turrisi, Bruno Kacper Mlodozeniec et al. · apple-ml, berkeley

Discrete diffusion models have emerged as strong alternatives to autoregressive language models, with recent work initializing and fine-tuning a base unimodal model for bimodal generation. Diverging from previous approaches, we introduce the first tri-modal masked diffusion model pretrained from scratch on text, image-text, and audio-text data. We systematically analyze multimodal scaling laws, modality mixing ratios, noise schedules, and batch-size effects, and we provide optimized inference sampling defaults. Our batch-size analysis yields a novel stochastic differential equation (SDE)-based reparameterization that eliminates the need for tuning the optimal batch size as reported in recent work. This reparameterization decouples the physical batch size, often chosen based on compute constraints (GPU saturation, FLOP efficiency, wall-clock time), from the logical batch size, chosen to balance gradient variance during stochastic optimization. Finally, we pretrain a preliminary 3B-parameter tri-modal model on 6.4T tokens, demonstrating the capabilities of a unified design and achieving strong results in text generation, text-to-image tasks, and text-to-speech tasks. Our work represents the largest-scale systematic open study of multimodal discrete diffusion models conducted to date, providing insights into scaling behaviors across multiple modalities.

Bruno Mlodozeniec, Matthias Reisser, Christos Louizos

Well-tuned hyperparameters are crucial for obtaining good generalization behavior in neural networks. They can enforce appropriate inductive biases, regularize the model and improve performance -- especially in the presence of limited data. In this work, we propose a simple and efficient way for optimizing hyperparameters inspired by the marginal likelihood, an optimization objective that requires no validation data. Our method partitions the training data and a neural network model into $K$ data shards and parameter partitions, respectively. Each partition is associated with and optimized only on specific data shards. Combining these partitions into subnetworks allows us to define the ``out-of-training-sample" loss of a subnetwork, i.e., the loss on data shards unseen by the subnetwork, as the objective for hyperparameter optimization. We demonstrate that we can apply this objective to optimize a variety of different hyperparameters in a single training run while being significantly computationally cheaper than alternative methods aiming to optimize the marginal likelihood for neural networks. Lastly, we also focus on optimizing hyperparameters in federated learning, where retraining and cross-validation are particularly challenging.

Bruno Mlodozeniec, Pierre Ablin, Louis Béthune et al.

Hyperparameter tuning can dramatically impact training stability and final performance of large-scale models. Recent works on neural network parameterisations, such as $μ$P, have enabled transfer of optimal global hyperparameters across model sizes. These works propose an empirical practice of search for optimal global base hyperparameters at a small model size, and transfer to a large size. We extend these works in two key ways. To handle scaling along most important scaling axes, we propose the Complete$^{(d)}$ Parameterisation that unifies scaling in width and depth -- using an adaptation of CompleteP -- as well as in batch-size and training duration. Secondly, with our parameterisation, we investigate per-module hyperparameter optimisation and transfer. We characterise the empirical challenges of navigating the high-dimensional hyperparameter landscape, and propose practical guidelines for tackling this optimisation problem. We demonstrate that, with the right parameterisation, hyperparameter transfer holds even in the per-module hyperparameter regime. Our study covers an extensive range of optimisation hyperparameters of modern models: learning rates, AdamW parameters, weight decay, initialisation scales, and residual block multipliers. Our experiments demonstrate significant training speed improvements in Large Language Models with the transferred per-module hyperparameters.

Bruno Mlodozeniec, David Krueger, Richard E. Turner

Causal inference is a key research area in machine learning, yet confusion reigns over the tools needed to tackle it. There are prevalent claims in the machine learning literature that you need a bespoke causal framework or notation to answer causal questions. In this paper, we want to make it clear that you \emph{can} answer any causal inference question within the realm of probabilistic modelling and inference, without causal-specific tools or notation. Through concrete examples, we demonstrate how causal questions can be tackled by writing down the probability of everything. Lastly, we reinterpret causal tools as emerging from standard probabilistic modelling and inference, elucidating their necessity and utility.

Bruno Mlodozeniec, Runa Eschenhagen, Juhan Bae et al. · utoronto

Diffusion models have led to significant advancements in generative modelling. Yet their widespread adoption poses challenges regarding data attribution and interpretability. In this paper, we aim to help address such challenges in diffusion models by developing an influence functions framework. Influence function-based data attribution methods approximate how a model's output would have changed if some training data were removed. In supervised learning, this is usually used for predicting how the loss on a particular example would change. For diffusion models, we focus on predicting the change in the probability of generating a particular example via several proxy measurements. We show how to formulate influence functions for such quantities and how previously proposed methods can be interpreted as particular design choices in our framework. To ensure scalability of the Hessian computations in influence functions, we systematically develop K-FAC approximations based on generalised Gauss-Newton matrices specifically tailored to diffusion models. We recast previously proposed methods as specific design choices in our framework and show that our recommended method outperforms previous data attribution approaches on common evaluations, such as the Linear Data-modelling Score (LDS) or retraining without top influences, without the need for method-specific hyperparameter tuning.

Richard E. Turner, Cristiana-Diana Diaconu, Stratis Markou et al.

Denoising Diffusion Probabilistic Models (DDPMs) are a very popular class of deep generative model that have been successfully applied to a diverse range of problems including image and video generation, protein and material synthesis, weather forecasting, and neural surrogates of partial differential equations. Despite their ubiquity it is hard to find an introduction to DDPMs which is simple, comprehensive, clean and clear. The compact explanations necessary in research papers are not able to elucidate all of the different design steps taken to formulate the DDPM and the rationale of the steps that are presented is often omitted to save space. Moreover, the expositions are typically presented from the variational lower bound perspective which is unnecessary and arguably harmful as it obfuscates why the method is working and suggests generalisations that do not perform well in practice. On the other hand, perspectives that take the continuous time-limit are beautiful and general, but they have a high barrier-to-entry as they require background knowledge of stochastic differential equations and probability flow. In this note, we distill down the formulation of the DDPM into six simple steps each of which comes with a clear rationale. We assume that the reader is familiar with fundamental topics in machine learning including basic probabilistic modelling, Gaussian distributions, maximum likelihood estimation, and deep learning.

James Urquhart Allingham, Bruno Kacper Mlodozeniec, Shreyas Padhy et al.

Correctly capturing the symmetry transformations of data can lead to efficient models with strong generalization capabilities, though methods incorporating symmetries often require prior knowledge. While recent advancements have been made in learning those symmetries directly from the dataset, most of this work has focused on the discriminative setting. In this paper, we take inspiration from group theoretic ideas to construct a generative model that explicitly aims to capture the data's approximate symmetries. This results in a model that, given a prespecified but broad set of possible symmetries, learns to what extent, if at all, those symmetries are actually present. Our model can be seen as a generative process for data augmentation. We provide a simple algorithm for learning our generative model and empirically demonstrate its ability to capture symmetries under affine and color transformations, in an interpretable way. Combining our symmetry model with standard generative models results in higher marginal test-log-likelihoods and improved data efficiency.

Dewi S. W. Gould, Bruno Mlodozeniec, Samuel F. Brown

Evaluating the capabilities and risks of foundation models is paramount, yet current methods demand extensive domain expertise, hindering their scalability as these models rapidly evolve. We introduce SKATE: a novel evaluation framework in which large language models (LLMs) compete by generating and solving verifiable tasks for one another. Our core insight is to treat evaluation as a game: models act as both task-setters and solvers, incentivized to create questions which highlight their own strengths while exposing others' weaknesses. SKATE offers several key advantages, balancing scalability, open-endedness, and objectivity. It is fully automated, data-free, and scalable, requiring no human input or domain expertise. By using verifiable tasks rather than LLM judges, scoring is objective. Unlike domain-limited programmatically-generated benchmarks (e.g. chess-playing or spatial reasoning), having LLMs creatively pose challenges enables open-ended and scalable evaluation. As a proof of concept, we introduce LLM-set code-output-prediction (COP) challenges as a verifiable and extensible framework in which to test our approach. Using a TrueSkill-based ranking system, we evaluate six frontier LLMs and find that: (1) weaker models can reliably differentiate and score stronger ones, (2) LLM-based systems are capable of self-preferencing behavior, generating questions that align with their own capabilities, and (3) SKATE automatically surfaces fine-grained capability differences between models. Our findings are an important step towards general, scalable evaluation frameworks which can keep pace with LLM progress.

Philip Mortimer, Cristiana Diaconu, Tommy Rochussen et al.

Neural Processes (NPs), and specifically Transformer Neural Processes (TNPs), have demonstrated remarkable performance across tasks ranging from spatiotemporal forecasting to tabular data modelling. However, many of these applications are inherently sequential, involving continuous data streams such as real-time sensor readings or database updates. In such settings, models should support cheap, incremental updates rather than recomputing internal representations from scratch for every new observation -- a capability existing TNP variants lack. Drawing inspiration from Large Language Models, we introduce the Incremental TNP (incTNP). By leveraging causal masking, Key-Value (KV) caching, and a data-efficient autoregressive training strategy, incTNP matches the predictive performance of standard TNPs while reducing the computational cost of updates from quadratic to linear time complexity. We empirically evaluate our model on a range of synthetic and real-world tasks, including tabular regression and temperature prediction. Our results show that, surprisingly, incTNP delivers performance comparable to -- or better than -- non-causal TNPs while unlocking orders-of-magnitude speedups for sequential inference. Finally, we assess the consistency of the model's updates -- by adapting a metric of ``implicit Bayesianness", we show that incTNP retains a prediction rule as implicitly Bayesian as standard non-causal TNPs, demonstrating that incTNP achieves the computational benefits of causal masking without sacrificing the consistency required for streaming inference.

Andrey Malinin, Bruno Mlodozeniec, Mark Gales

Ensembles of models often yield improvements in system performance. These ensemble approaches have also been empirically shown to yield robust measures of uncertainty, and are capable of distinguishing between different \emph{forms} of uncertainty. However, ensembles come at a computational and memory cost which may be prohibitive for many applications. There has been significant work done on the distillation of an ensemble into a single model. Such approaches decrease computational cost and allow a single model to achieve an accuracy comparable to that of an ensemble. However, information about the \emph{diversity} of the ensemble, which can yield estimates of different forms of uncertainty, is lost. This work considers the novel task of \emph{Ensemble Distribution Distillation} (EnD$^2$) --- distilling the distribution of the predictions from an ensemble, rather than just the average prediction, into a single model. EnD$^2$ enables a single model to retain both the improved classification performance of ensemble distillation as well as information about the diversity of the ensemble, which is useful for uncertainty estimation. A solution for EnD$^2$ based on Prior Networks, a class of models which allow a single neural network to explicitly model a distribution over output distributions, is proposed in this work. The properties of EnD$^2$ are investigated on both an artificial dataset, and on the CIFAR-10, CIFAR-100 and TinyImageNet datasets, where it is shown that EnD$^2$ can approach the classification performance of an ensemble, and outperforms both standard DNNs and Ensemble Distillation on the tasks of misclassification and out-of-distribution input detection.