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 extending influence functions. 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 use a K-FAC approximation based on generalised Gauss-Newton matrices specifically tailored to diffusion models. We show that our recommended method outperforms previously proposed data attribution methods on common data attribution evaluations, such as the Linear Data-modelling Score (LDS) or retraining without top influences, without the need for method-specific hyperparameter tuning.

Randomness is an unavoidable part of training deep learning models, yet something that traditional training data attribution algorithms fail to rigorously account for. They ignore the fact that, due to stochasticity in the initialisation and batching, training on the same dataset can yield different models. In this paper, we address this shortcoming through introducing _distributional_ training data attribution (d-TDA), the goal of which is to predict how the distribution of model outputs (over training runs) depends upon the dataset. Intriguingly, we find that _influence functions_ (IFs), a popular data attribution tool, are 'secretly distributional': they emerge from our framework as the limit to unrolled differentiation, without requiring restrictive convexity assumptions. This provides a new perspective on the effectiveness of IFs in deep learning. We demonstrate the practical utility of d-TDA in experiments, including improving data pruning for vision transformers and identifying influential examples with diffusion models.

We demonstrate that large language models (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 the capabilities, risks, and controllability of future AI systems.

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 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.

Scaling hyperparameter optimisation to very large datasets remains an open problem in the Gaussian process community. This paper focuses on iterative methods, which use linear system solvers, like conjugate gradients, alternating projections or stochastic gradient descent, to construct an estimate of the marginal likelihood gradient. We discuss three key improvements which are applicable across solvers: (i) a pathwise gradient estimator, which reduces the required number of solver iterations and amortises the computational cost of making predictions, (ii) warm starting linear system solvers with the solution from the previous step, which leads to faster solver convergence at the cost of negligible bias, (iii) early stopping linear system solvers after a limited computational budget, which synergises with warm starting, allowing solver progress to accumulate over multiple marginal likelihood steps. These techniques provide speed-ups of up to $72\times$ when solving to tolerance, and decrease the average residual norm by up to $7\times$ when stopping early.

*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.