NeurIPS 2022 论文列表

Electron cryo-microscopy (cryo-EM) is a powerful method for investigating the structures of protein molecules, with important implications for understanding the molecular processes of life and drug development. In this technique, many noisy, two-dimensional projection images of protein molecules in unknown poses are combined into one or more three-dimensional reconstructions. The presence of multiple structural states in the data represents a major bottleneck in existing processing pipelines, often requiring expert user supervision. Variational auto-encoders (VAEs) have recently been proposed as an attractive means for learning the data manifold of data sets with a large number of different states. These methods are based on a coordinate-based approach, similar to Neural Radiance Fields (NeRF), to make volumetric reconstructions from 2D image data in Fourier-space. Although NeRF is a powerful method for real-space reconstruction, many of the benefits of the method do not transfer to Fourier-space, e.g. inductive bias for spatial locality. We present an approach where the VAE reconstruction is expressed on a volumetric grid, and demonstrate how this model can be trained efficiently through a novel backpropagation method that exploits the sparsity of the projection operation in Fourier-space. We achieve improved results on a simulated data set and at least equivalent results on an experimental data set when compared to the coordinate-based approach, while also substantially lowering computational cost. Our approach is computationally more efficient, especially in inference, enabling interactive analysis of the latent space by the user.

The fundamental model of all solid crystalline materials is a periodic set of atomic centers considered up to rigid motion in Euclidean space. The major obstacle to materials discovery was highly ambiguous representations of periodic crystals that didn't allow fast and reliable comparisons and led to numerous (near-) duplicates in many databases of experimental and simulated crystals. This paper exemplarily resolves the ambiguity by invariants, which are descriptors without false negatives. The new Pointwise Distance Distributions (PDD) is a numerical matrix with a near-linear time complexity and an exactly computable metric. The strongest theoretical result is generic completeness (absence of false positives) for all finite and periodic sets of points in any dimension. The strength of PDD is shown by 200B+ pairwise comparisons of all periodic structures in the world's largest collection (Cambridge Structural Database) of existing materials over two days on a modest desktop.

We study the problem of finding the Nash equilibrium in a two-player zero-sum Markov game. Due to its formulation as a minimax optimization program, a natural approach to solve the problem is to perform gradient descent/ascent with respect to each player in an alternating fashion. However, due to the non-convexity/non-concavity of the underlying objective function, theoretical understandings of this method are limited. In our paper, we consider solving an entropy-regularized variant of the Markov game. The regularization introduces structures into the optimization landscape that make the solutions more identifiable and allow the problem to be solved more efficiently. Our main contribution is to show that under proper choices of the regularization parameter, the gradient descent ascent algorithm converges to the Nash equilibrium of the original unregularized problem. We explicitly characterize the finite-time performance of the last iterate of our algorithm, which vastly improves over the existing convergence bound of the gradient descent ascent algorithm without regularization. Finally, we complement the analysis with numerical simulations that illustrate the accelerated convergence of the algorithm.

Large, diachronic datasets of political discourse are hard to come across, especially for resource-lean languages such as Greek. In this paper, we introduce a curated dataset of the Greek Parliament Proceedings that extends chronologically from 1989 up to 2020. It consists of more than 1 million speeches with extensive meta-data, extracted from 5,355 parliamentary sitting record files. We explain how it was constructed and the challenges that had to be overcome. The dataset can be used for both computational linguistics and political analysis---ideally, combining the two. We present such an application, showing (i) how the dataset can be used to study the change of word usage through time, (ii) between significant historical events and political parties, (iii) by evaluating and employing algorithms for detecting semantic shifts.

The goal of active learning is to achieve the same accuracy achievable by passive learning, while using much fewer labels. Exponential savings in terms of label complexity have been proved in very special cases, but fundamental lower bounds show that such improvements are impossible in general. This suggests a need to explore alternative goals for active learning. Learning with abstention is one such alternative. In this setting, the active learning algorithm may abstain from prediction and incur an error that is marginally smaller than random guessing. We develop the first computationally efficient active learning algorithm with abstention. Our algorithm provably achieves $\mathsf{polylog}(\frac{1}{\varepsilon})$ label complexity, without any low noise conditions. Such performance guarantee reduces the label complexity by an exponential factor, relative to passive learning and active learning that is not allowed to abstain. Furthermore, our algorithm is guaranteed to only abstain on hard examples (where the true label distribution is close to a fair coin), a novel property we term \emph{proper abstention} that also leads to a host of other desirable characteristics (e.g., recovering minimax guarantees in the standard setting, and avoiding the undesirable ``noise-seeking'' behavior often seen in active learning). We also provide novel extensions of our algorithm that achieve \emph{constant} label complexity and deal with model misspecification.

Learning disentangled representations is important for unraveling the underlying complex interactions between latent generative factors. Disentanglement has been formalized using a symmetry-centric notion for unstructured spaces, however, graphs have eluded a similarly rigorous treatment. We fill this gap with a new notion of conditional symmetry for disentanglement, and leverage tools from Lie algebras to encode graph properties into subgroups using suitable adaptations of generative models such as Variational Autoencoders. Unlike existing works on disentanglement, the proposed models segregate the latent space into uncoupled and entangled parts. Experiments on synthetic and real datasets suggest that these models can learn effective disengaged representations, and improve performance on downstream tasks such as few-shot classification and molecular generation.