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Register a new userAugmenting Molecular Deep Generative Models with Topological Data Analysis Representations
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Deep generative models have emerged as a powerful tool for learning informative molecular representations and designing novel molecules with desired properties, with applications in drug discovery and material design. Deep generative auto-encoders defined over molecular SMILES strings have been a popular choice for that purpose. However, capturing salient molecular properties like quantum-chemical energies remains challenging and requires sophisticated neural net models of molecular graphs or geometry-based information. As a simpler and more efficient alternative, we present a SMILES Variational Auto-Encoder (VAE) augmented with topological data analysis (TDA) representations of molecules, known as persistence images. Our experiments show that this TDA augmentation enables a SMILES VAE to capture the complex relation between 3D geometry and electronic properties, and allows generation of novel, diverse, and valid molecules with geometric features consistent with the training data, which exhibit a varying range of global electronic structural properties, such as a small HOMO-LUMO gap - a critical property for designing organic solar cells. We demonstrate that our TDA augmentation yields better success in downstream tasks compared to models trained without these representations and can assist in targeted molecule discovery.
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Understanding protein structure-function relationships is a key challenge in computational biology, with applications across the biotechnology and pharmaceutical industries. While it is known that protein structure directly impacts protein function, many functional prediction tasks use only protein sequence. In this work, we isolate protein structure to make functional annotations for proteins in the Protein Data Bank in order to study the expressiveness of different structure-based prediction schemes. We present PersGNN - an end-to-end trainable deep learning model that combines graph representation learning with topological data analysis to capture a complex set of both local and global structural features. While variations of these techniques have been successfully applied to proteins before, we demonstrate that our hybridized approach, PersGNN, outperforms either method on its own as well as a baseline neural network that learns from the same information. PersGNN achieves a 9.3% boost in area under the precision recall curve (AUPR) compared to the best individual model, as well as high F1 scores across different gene ontology categories, indicating the transferability of this approach.
We introduce a novel gradient descent algorithm extending the well-known Gradient Sampling methodology to the class of stratifiably smooth objective functions, which are defined as locally Lipschitz functions that are smooth on some regular pieces-called the strata-of the ambient Euclidean space. For this class of functions, our algorithm achieves a sub-linear convergence rate. We then apply our method to objective functions based on the (extended) persistent homology map computed over lower-star filters, which is a central tool of Topological Data Analysis. For this, we propose an efficient exploration of the corresponding stratification by using the Cayley graph of the permutation group. Finally, we provide benchmark and novel topological optimization problems, in order to demonstrate the utility and applicability of our framework.
Topological Data Analysis is a recent and fast growing field providing a set of new topological and geometric tools to infer relevant features for possibly complex data. This paper is a brief introduction, through a few selected topics, to basic fundamental and practical aspects of tda for non experts.
In this paper we investigate the ability of generative adversarial networks (GANs) to synthesize spoofing attacks on modern speaker recognition systems. We first show that samples generated with SampleRNN and WaveNet are unable to fool a CNN-based speaker recognition system. We propose a modification of the Wasserstein GAN objective function to make use of data that is real but not from the class being learned. Our semi-supervised learning method is able to perform both targeted and untargeted attacks, raising questions related to security in speaker authentication systems.
We consider the semi-supervised clustering problem where crowdsourcing provides noisy information about the pairwise comparisons on a small subset of data, i.e., whether a sample pair is in the same cluster. We propose a new approach that includes a deep generative model (DGM) to characterize low-level features of the data, and a statistical relational model for noisy pairwise annotations on its subset. The two parts share the latent variables. To make the model automatically trade-off between its complexity and fitting data, we also develop its fully Bayesian variant. The challenge of inference is addressed by fast (natural-gradient) stochastic variational inference algorithms, where we effectively combine variational message passing for the relational part and amortized learning of the DGM under a unified framework. Empirical results on synthetic and real-world datasets show that our model outperforms previous crowdsourced clustering methods.
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