In this task, you are given the abstract of a research paper. Your task is to generate a summary of this abstract. Your summary should not be very short, but it's better if it's not more than 30 words.

Q: Graph neural networks have recently achieved great successes in predicting quantum mechanical properties of molecules. These models represent a molecule as a graph using only the distance between atoms (nodes) and not the spatial direction from one atom to another. However, directional information plays a central role in empirical potentials for molecules, e.g. in angular potentials. To alleviate this limitation we propose directional message passing, in which we embed the messages passed between atoms instead of the atoms themselves. Each message is associated with a direction in coordinate space. These directional message embeddings are rotationally equivariant since the associated directions rotate with the molecule. We propose a message passing scheme analogous to belief propagation, which uses the directional information by transforming messages based on the angle between them. Additionally, we use spherical Bessel functions to construct a theoretically well-founded, orthogonal radial basis that achieves better performance than the currently prevalent Gaussian radial basis functions while using more than 4x fewer parameters. We leverage these innovations to construct the directional message passing neural network (DimeNet). DimeNet outperforms previous GNNs on average by 77% on MD17 and by 41% on QM9.

A: Directional message passing incorporates spatial directional information to improve graph neural networks.
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Q: We develop a stochastic whole-brain and body simulator of the nematode roundworm Caenorhabditis elegans (C. elegans) and show that it is sufficiently regularizing to allow imputation of latent membrane potentials from partial calcium fluorescence imaging observations. This is the first attempt we know of to ''complete the circle,'' where an anatomically grounded whole-connectome simulator is used to impute a time-varying ''brain'' state at single-cell fidelity from covariates that are measurable in practice. Using state of the art Bayesian machine learning methods to condition on readily obtainable data, our method paves the way for neuroscientists to recover interpretable connectome-wide state representations, automatically estimate physiologically relevant parameter values from data, and perform simulations investigating intelligent lifeforms in silico.

A: We develop a whole-connectome and body simulator for C. elegans and demonstrate joint state-space and parameter inference in the simulator.
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Q: Deep generative models have achieved remarkable progress in recent years. Despite this progress, quantitative evaluation and comparison of generative models remains as one of the important challenges. One of the most popular metrics for evaluating generative models is the log-likelihood. While the direct computation of log-likelihood can be intractable, it has been recently shown that the log-likelihood of some of the most interesting generative models such as variational autoencoders (VAE) or generative adversarial networks (GAN) can be efficiently estimated using annealed importance sampling (AIS). In this work, we argue that the log-likelihood metric by itself cannot represent all the different performance characteristics of generative models, and propose to use rate distortion curves to evaluate and compare deep generative models. We show that we can approximate the entire rate distortion curve using one single run of AIS for roughly the same computational cost as a single log-likelihood estimate. We evaluate lossy compression rates of different deep generative models such as VAEs, GANs (and its variants) and adversarial autoencoders (AAE) on MNIST and CIFAR10, and arrive at a number of insights not obtainable from log-likelihoods alone.

A:
We study rate distortion approximations for evaluating deep generative models, and show that rate distortion curves provide more insights about the model than the log-likelihood alone while requiring roughly the same computational cost.
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