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.

Recent progress has pushed AI frontiers from pattern recognition tasks toward problems that require step by step, System2 style reasoning, especially with large language models. Yet, unlike learning, where generalization and out of distribution (OoD) evaluation concepts are well formalized, there is no clear, consistent definition or metric for reasoning ability. We propose Complexity Out of Distribution (Complexity OoD) generalization as a framework and problem setting to define and measure reasoning. A model exhibits Complexity OoD generalization when it maintains performance on test instances whose minimal required solution complexity, either representational (richer solution structure) or computational (more reasoning steps/program length), exceeds that of all training examples. We formalize complexity via solution description Kolmogorov complexity and operational proxies (e.g., object/relation counts; reasoning step counts), clarifying how Complexity OoD differs from length and compositional OoD. This lens unifies learning and reasoning: many cases solvable with System1 like processing at low complexity become System2 like under complexity pressure, while System2 can be viewed as generalization over solution structures. We translate this perspective into practice with recommendations for operationalizing Complexity OoD across the stack: incorporating complexity into benchmark and evaluation metric design, rethinking supervision to target solution traces, seeking and designing inductive biases for Complexity OoD generalization, addressing learning to reason spillovers such as spurious shortcuts, semantic robustness, catastrophic forgetting, and step wise calibration. Because Complexity OoD cannot be solved by scaling data alone, progress toward robust reasoning will require architectures and training regimes that explicitly model and allocate computation with respect to complexity.

Fine-tuning pretrained ASR models for specific domains is challenging when labeled data is scarce. But unlabeled audio and labeled data from related domains are often available. We propose an incremental semi-supervised learning pipeline that first integrates a small in-domain labeled set and an auxiliary dataset from a closely related domain, achieving a relative improvement of 4% over no auxiliary data. Filtering based on multi-model consensus or named entity recognition (NER) is then applied to select and iteratively refine pseudo-labels, showing slower performance saturation compared to random selection. Evaluated on the multi-domain Wow call center and Fisher English corpora, it outperforms single-step fine-tuning. Consensus-based filtering outperforms other methods, providing up to 22.3% relative improvement on Wow and 24.8% on Fisher over single-step fine-tuning with random selection. NER is the second-best filter, providing competitive performance at a lower computational cost.