Unsurprisingly, researchers are already trying to build theoretically sound understanding of modern self-supervised representation learning methods.

To achieve robustness in these frameworks, Kim et al.

As recommended by the NeurIPS dataset and benchmark track, we documented QM1B and intended uses through the Datasheets for Datasets framework [1]. The goal of dataset datasheets as outlined by [1] is to provide a standardized process for documentating datasets. The authors of [1] present a list of carefully selected questions which dataset authors should answer. We hope our answers to these questions will facilitate better communication between us (the dataset creators) and future users of QM1B. For what purpose was the dataset created? Prior gaussian-based Density Functional Theory (DFT) datasets contained fewer than 20 million training examples.

We study the theoretical properties of the interactive learning protocol Discriminative Feature Feedback (DFF) (Dasgupta et al., 2018). The DFF learning protocol uses feedback in the form of discriminative feature explanations. We provide the first systematic study of DFF in a general framework that is comparable to that of classical protocols such as supervised learning and online learning. We study the optimal mistake bound of DFF in the realizable and the non-realizable settings, and obtain novel structural results, as well as insights into the differences between Online Learning and settings with richer feedback such as DFF. We characterize the mistake bound in the realizable setting using a new notion of dimension. In the non-realizable setting, we provide a mistake upper bound and show that it cannot be improved in general. Our results show that unlike Online Learning, in DFF the realizable dimension is insufficient to characterize the optimal non-realizable mistake bound or the existence of no-regret algorithms.

Online structured prediction, including online classification as a special case, is the task of sequentially predicting labels from input features. Therein the surrogate regret -- the cumulative excess of the target loss (e.g., 0-1 loss) over the surrogate loss (e.g., logistic loss) of the fixed best estimator -- has gained attention, particularly because it often admits a finite bound independent of the time horizon $T$. However, such guarantees break down in non-stationary environments, where every fixed estimator may incur the surrogate loss growing linearly with $T$. We address this by proving a bound of the form $F_T + C(1 + P_T)$ on the cumulative target loss, where $F_T$ is the cumulative surrogate loss of any comparator sequence, $P_T$ is its path length, and $C > 0$ is some constant. This bound depends on $T$ only through $F_T$ and $P_T$, often yielding much stronger guarantees in non-stationary environments. Our core idea is to synthesize the dynamic regret bound of the online gradient descent (OGD) with the technique of exploiting the surrogate gap. Our analysis also sheds light on a new Polyak-style learning rate for OGD, which systematically offers target-loss guarantees and exhibits promising empirical performance. We further extend our approach to a broader class of problems via the convolutional Fenchel--Young loss. Finally, we prove a lower bound showing that the dependence on $F_T$ and $P_T$ is tight.