Aurora: A Foundation Model of the Atmosphere

Deep learning foundation models are revolutionizing many facets of science by leveraging vast amounts of data to learn general-purpose representations that can be adapted to tackle diverse downstream tasks. Foundation models hold the promise to also transform our ability to model our planet and its subsystems by exploiting the vast expanse of Earth system data. Here we introduce Aurora, a large-scale foundation model of the atmosphere trained on over a million hours of diverse weather and climate data. Aurora leverages the strengths of the foundation modelling approach to produce operational forecasts for a wide variety of atmospheric prediction problems, including those with limited training data, heterogeneous variables, and extreme events. In under a minute, Aurora produces 5-day global air pollution predictions and 10-day high-resolution weather forecasts that outperform state-of-the-art classical simulation tools and the best specialized deep learning models. Taken together, these results indicate that foundation models can transform environmental forecasting.

Re-evaluating Retrosynthesis Algorithms with Syntheseus

The planning of how to synthesize molecules, also known as retrosynthesis, has been a growing focus of the machine learning and chemistry communities in recent years. Despite the appearance of steady progress, we argue that imperfect benchmarks and inconsistent comparisons mask systematic shortcomings of existing techniques. To remedy this, we present a benchmarking library called syntheseus which promotes best practice by default, enabling consistent meaningful evaluation of single-step and multi-step retrosynthesis algorithms. We use syntheseus to re-evaluate a number of previous retrosynthesis algorithms, and find that the ranking of state-of-the-art models changes when evaluated carefully. We end with guidance for future works in this area.

Shapley-based explainability on the data manifold

Explainability in machine learning is crucial for iterative model development, compliance with regulation, and providing operational nuance to model predictions. Shapley values provide a general framework for explainability by attributing a model's output prediction to its input features in a mathematically principled and model-agnostic way. However, practical implementations of the Shapley framework make an untenable assumption: that the model's input features are uncorrelated. In this work, we articulate the dangers of this assumption and introduce two solutions for computing Shapley explanations that respect the data manifold. One solution, based on generative modelling, provides flexible access to on-manifold data imputations, while the other directly learns the Shapley value function in a supervised way, providing performance and stability at the cost of flexibility. While the commonly used ``off-manifold'' Shapley values can (i) break symmetries in the data, (ii) give rise to misleading wrong-sign explanations, and (iii) lead to uninterpretable explanations in high-dimensional data, our approach to on-manifold explainability demonstrably overcomes each of these problems.