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Register a new userPolymers for Extreme Conditions Designed Using Syntax-Directed Variational Autoencoders
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The design/discovery of new materials is highly non-trivial owing to the near-infinite possibilities of material candidates, and multiple required property/performance objectives. Thus, machine learning tools are now commonly employed to virtually screen material candidates with desired properties by learning a theoretical mapping from material-to-property space, referred to as the emph{forward} problem. However, this approach is inefficient, and severely constrained by the candidates that human imagination can conceive. Thus, in this work on polymers, we tackle the materials discovery challenge by solving the emph{inverse} problem: directly generating candidates that satisfy desired property/performance objectives. We utilize syntax-directed variational autoencoders (VAE) in tandem with Gaussian process regression (GPR) models to discover polymers expected to be robust under three extreme conditions: (1) high temperatures, (2) high electric field, and (3) high temperature emph{and} high electric field, useful for critical structural, electrical and energy storage applications. This approach to learn from (and augment) human ingenuity is general, and can be extended to discover polymers with other targeted properties and performance measures.
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Deep generative models have been enjoying success in modeling continuous data. However it remains challenging to capture the representations for discrete structures with formal grammars and semantics, e.g., computer programs and molecular structures. How to generate both syntactically and semantically correct data still remains largely an open problem. Inspired by the theory of compiler where the syntax and semantics check is done via syntax-directed translation (SDT), we propose a novel syntax-directed variational autoencoder (SD-VAE) by introducing stochastic lazy attributes. This approach converts the offline SDT check into on-the-fly generated guidance for constraining the decoder. Comparing to the state-of-the-art methods, our approach enforces constraints on the output space so that the output will be not only syntactically valid, but also semantically reasonable. We evaluate the proposed model with applications in programming language and molecules, including reconstruction and program/molecule optimization. The results demonstrate the effectiveness in incorporating syntactic and semantic constraints in discrete generative models, which is significantly better than current state-of-the-art approaches.
Syntactic information contains structures and rules about how text sentences are arranged. Incorporating syntax into text modeling methods can potentially benefit both representation learning and generation. Variational autoencoders (VAEs) are deep generative models that provide a probabilistic way to describe observations in the latent space. When applied to text data, the latent representations are often unstructured. We propose syntax-aware variational autoencoders (SAVAEs) that dedicate a subspace in the latent dimensions dubbed syntactic latent to represent syntactic structures of sentences. SAVAEs are trained to infer syntactic latent from either text inputs or parsed syntax results as well as reconstruct original text with inferred latent variables. Experiments show that SAVAEs are able to achieve lower reconstruction loss on four different data sets. Furthermore, they are capable of generating examples with modified target syntax.
We propose Learned Accept/Reject Sampling (LARS), a method for constructing richer priors using rejection sampling with a learned acceptance function. This work is motivated by recent analyses of the VAE objective, which pointed out that commonly used simple priors can lead to underfitting. As the distribution induced by LARS involves an intractable normalizing constant, we show how to estimate it and its gradients efficiently. We demonstrate that LARS priors improve VAE performance on several standard datasets both when they are learned jointly with the rest of the model and when they are fitted to a pretrained model. Finally, we show that LARS can be combined with existing methods for defining flexible priors for an additional boost in performance.
Manifold-valued data naturally arises in medical imaging. In cognitive neuroscience, for instance, brain connectomes base the analysis of coactivation patterns between different brain regions on the analysis of the correlations of their functional Magnetic Resonance Imaging (fMRI) time series - an object thus constrained by construction to belong to the manifold of symmetric positive definite matrices. One of the challenges that naturally arises consists of finding a lower-dimensional subspace for representing such manifold-valued data. Traditional techniques, like principal component analysis, are ill-adapted to tackle non-Euclidean spaces and may fail to achieve a lower-dimensional representation of the data - thus potentially pointing to the absence of lower-dimensional representation of the data. However, these techniques are restricted in that: (i) they do not leverage the assumption that the connectomes belong on a pre-specified manifold, therefore discarding information; (ii) they can only fit a linear subspace to the data. In this paper, we are interested in variants to learn potentially highly curved submanifolds of manifold-valued data. Motivated by the brain connectomes example, we investigate a latent variable generative model, which has the added benefit of providing us with uncertainty estimates - a crucial quantity in the medical applications we are considering. While latent variable models have been proposed to learn linear and nonlinear spaces for Euclidean data, or geodesic subspaces for manifold data, no intrinsic latent variable model exists to learn nongeodesic subspaces for manifold data. This paper fills this gap and formulates a Riemannian variational autoencoder with an intrinsic generative model of manifold-valued data. We evaluate its performances on synthetic and real datasets by introducing the formalism of weighted Riemannian submanifolds.
Gravitational wave (GW) detection is now commonplace and as the sensitivity of the global network of GW detectors improves, we will observe $mathcal{O}(100)$s of transient GW events per year. The current methods used to estimate their source parameters employ optimally sensitive but computationally costly Bayesian inference approaches where typical analyses have taken between 6 hours and 5 days. For binary neutron star and neutron star black hole systems prompt counterpart electromagnetic (EM) signatures are expected on timescales of 1 second -- 1 minute and the current fastest method for alerting EM follow-up observers, can provide estimates in $mathcal{O}(1)$ minute, on a limited range of key source parameters. Here we show that a conditional variational autoencoder pre-trained on binary black hole signals can return Bayesian posterior probability estimates. The training procedure need only be performed once for a given prior parameter space and the resulting trained machine can then generate samples describing the posterior distribution $sim 6$ orders of magnitude faster than existing techniques.
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