Scientific problem-solving involves synthesizing information while applying expert knowledge. We introduce CURIE, a scientific long-Context Understanding, Reasoning, and Information Extraction benchmark to measure the potential of Large Language Models (LLMs) in scientific problem-solving and assisting scientists in realistic workflows. This benchmark introduces ten challenging tasks with a total of 580 problems and solution pairs curated by experts in six disciplines - materials science, condensed matter physics, quantum computing, geo-spatial analysis, biodiversity, and proteins - covering both experimental and theoretical work-flows in science. We evaluate a range of closed and open LLMs on tasks in CURIE which requires domain expertise, comprehension of long in-context information,and multi-step reasoning. While Gemini Flash 2.0 and Claude-3 show consistent high comprehension across domains, the popular GPT-4o and command-R+ fail dramatically on protein sequencing tasks. With the best performance at 32% there is much room for improvement for all models. We hope that insights gained from CURIE can guide the future development of LLMs in sciences. Links to the data and evaluation code are in https://github.com/google/curie

Self-supervised word embedding algorithms such as word2vec provide a minimal setting for studying representation learning in language modeling. We examine the quartic Taylor approximation of the word2vec loss around the origin, and we show that both the resulting training dynamics and the final performance on downstream tasks are empirically very similar to those of word2vec. Our main contribution is to analytically solve for both the gradient flow training dynamics and the final word embeddings in terms of only the corpus statistics and training hyperparameters. The solutions reveal that these models learn orthogonal linear subspaces one at a time, each one incrementing the effective rank of the embeddings until model capacity is saturated. Training on Wikipedia, we find that each of the top linear subspaces represents an interpretable topic-level concept. Finally, we apply our theory to describe how linear representations of more abstract semantic concepts emerge during training; these can be used to complete analogies via vector addition.

Models such as Word2Vec and GloVe construct word embeddings based on the co-occurrence probability $P(i,j)$ of words $i$ and $j$ in text corpora. The resulting vectors $W_i$ not only group semantically similar words but also exhibit a striking linear analogy structure---for example, $W_{\text{king}} - W_{\text{man}} + W_{\text{woman}} \approx W_{\text{queen}}$---whose theoretical origin remains unclear. Previous observations indicate that this analogy structure: (i) already emerges in the top eigenvectors of the matrix $M(i,j) = P(i,j)/P(i)P(j)$, (ii) strengthens and then saturates as more eigenvectors of $M (i, j)$, which controls the dimension of the embeddings, are included, (iii) is enhanced when using $\log M(i,j)$ rather than $M(i,j)$, and (iv) persists even when all word pairs involved in a specific analogy relation (e.g., king--queen, man--woman) are removed from the corpus. To explain these phenomena, we introduce a theoretical generative model in which words are defined by binary semantic attributes, and co-occurrence probabilities are derived from attribute-based interactions. This model analytically reproduces the emergence of linear analogy structure and naturally accounts for properties (i)--(iv). It can be viewed as giving fine-grained resolution into the role of each additional embedding dimension. It is robust to various forms of noise and agrees well with co-occurrence statistics measured on Wikipedia and the analogy benchmark introduced by Mikolov et al.

There is a growing amount of literature on the relationship between wide neural networks (NNs) and Gaussian processes (GPs), identifying an equivalence between the two for a variety of NN architectures. This equivalence enables, for instance, accurate approximation of the behaviour of wide Bayesian NNs without MCMC or variational approximations, or characterisation of the distribution of randomly initialised wide NNs optimised by gradient descent without ever running an optimiser. We provide a rigorous extension of these results to NNs involving attention layers, showing that unlike single-head attention, which induces non-Gaussian behaviour, multi-head attention architectures behave as GPs as the number of heads tends to infinity. We further discuss the effects of positional encodings and layer normalisation, and propose modifications of the attention mechanism which lead to improved results for both finite and infinitely wide NNs. We evaluate attention kernels empirically, leading to a moderate improvement upon the previous state-of-the-art on CIFAR-10 for GPs without trainable kernels and advanced data preprocessing. Finally, we introduce new features to the Neural Tangents library (Novak et al.,2020) allowing applications of NNGP/NTK models, with and without attention, to variable-length sequences, with an example on the IMDb reviews dataset.

A longstanding goal in deep learning research has been to precisely characterize training and generalization. However, the often complex loss landscapes of neural networks have made a theory of learning dynamics elusive. In this work, we show that for wide neural networks the learning dynamics simplify considerably and that, in the infinite width limit, they are governed by a linear model obtained from the first-order Taylor expansion of the network around its initial parameters. Furthermore, mirroring the correspondence between wide Bayesian neural networks and Gaussian processes, gradient-based training of wide neural networks with a squared loss produces test set predictions drawn from a Gaussian process with a particular compositional kernel. While these theoretical results are only exact in the infinite width limit, we nevertheless find excellent empirical agreement between the predictions of the original network and those of the linearized version even for finite practically-sized networks. This agreement is robust across different architectures, optimization methods, and loss functions.

In recent years, state-of-the-art methods in computer vision have utilized increasingly deep convolutional neural network architectures (CNNs), with some of the most successful models employing hundreds or even thousands of layers. A variety of pathologies such as vanishing/exploding gradients make training such deep networks challenging. While residual connections and batch normalization do enable training at these depths, it has remained unclear whether such specialized architecture designs are truly necessary to train deep CNNs. In this work, we demonstrate that it is possible to train vanilla CNNs with ten thousand layers or more simply by using an appropriate initialization scheme. We derive this initialization scheme theoretically by developing a mean field theory for signal propagation and by characterizing the conditions for dynamical isometry, the equilibration of singular values of the input-output Jacobian matrix. These conditions require that the convolution operator be an orthogonal transformation in the sense that it is norm-preserving. We present an algorithm for generating such random initial orthogonal convolution kernels and demonstrate empirically that they enable efficient training of extremely deep architectures.

Understanding the geometry of neural network loss surfaces is important for the development of improved optimization algorithms and for building a theoretical understanding of why deep learning works. In this paper, we study the geometry in terms of the distribution of eigenvalues of the Hessian matrix at critical points of varying energy. We introduce an analytical framework and a set of tools from random matrix theory that allow us to compute an approximation of this distribution under a set of simplifying assumptions. The shape of the spectrum depends strongly on the energy and another key parameter, $\phi$, which measures the ratio of parameters to data points. Our analysis predicts and numerical simulations support that for critical points of small index, the number of negative eigenvalues scales like the 3/2 power of the energy. We leave as an open problem an explanation for our observation that, in the context of a certain memorization task, the energy of minimizers is well-approximated by the function $1/2(1-\phi)^2$.