TopologyNet: Topology based deep convolutional neural networks for biomolecular property predictions

Although deep learning approaches have had tremendous success in image, video and audio processing, computer vision, and speech recognition, their applications to three-dimensional (3D) biomolecular structural data sets have been hindered by the entangled geometric complexity and biological complexity. We introduce topology, i.e., element specific persistent homology (ESPH), to untangle geometric complexity and biological complexity. ESPH represents 3D complex geometry by one-dimensional (1D) topological invariants and retains crucial biological information via a multichannel image representation. It is able to reveal hidden structure-function relationships in biomolecules. We further integrate ESPH and convolutional neural networks to construct a multichannel topological neural network (TopologyNet) for the predictions of protein-ligand binding affinities and protein stability changes upon mutation. To overcome the limitations to deep learning arising from small and noisy training sets, we present a multitask topological convolutional neural network (MT-TCNN). We demonstrate that the present TopologyNet architectures outperform other state-of-the-art methods in the predictions of protein-ligand binding affinities, globular protein mutation impacts, and membrane protein mutation impacts.Comment: 20 pages, 8 figures, 5 table

EIGEN: Ecologically-Inspired GENetic Approach for Neural Network Structure Searching from Scratch

Designing the structure of neural networks is considered one of the most challenging tasks in deep learning, especially when there is few prior knowledge about the task domain. In this paper, we propose an Ecologically-Inspired GENetic (EIGEN) approach that uses the concept of succession, extinction, mimicry, and gene duplication to search neural network structure from scratch with poorly initialized simple network and few constraints forced during the evolution, as we assume no prior knowledge about the task domain. Specifically, we first use primary succession to rapidly evolve a population of poorly initialized neural network structures into a more diverse population, followed by a secondary succession stage for fine-grained searching based on the networks from the primary succession. Extinction is applied in both stages to reduce computational cost. Mimicry is employed during the entire evolution process to help the inferior networks imitate the behavior of a superior network and gene duplication is utilized to duplicate the learned blocks of novel structures, both of which help to find better network structures. Experimental results show that our proposed approach can achieve similar or better performance compared to the existing genetic approaches with dramatically reduced computation cost. For example, the network discovered by our approach on CIFAR-100 dataset achieves 78.1% test accuracy under 120 GPU hours, compared to 77.0% test accuracy in more than 65, 536 GPU hours in [35].Comment: CVPR 201

Neuroevolution on the Edge of Chaos

Echo state networks represent a special type of recurrent neural networks. Recent papers stated that the echo state networks maximize their computational performance on the transition between order and chaos, the so-called edge of chaos. This work confirms this statement in a comprehensive set of experiments. Furthermore, the echo state networks are compared to networks evolved via neuroevolution. The evolved networks outperform the echo state networks, however, the evolution consumes significant computational resources. It is demonstrated that echo state networks with local connections combine the best of both worlds, the simplicity of random echo state networks and the performance of evolved networks. Finally, it is shown that evolution tends to stay close to the ordered side of the edge of chaos.Comment: To appear in Proceedings of the Genetic and Evolutionary Computation Conference 2017 (GECCO '17

Evolution and development of complex computational systems using the paradigm of metabolic computing in Epigenetic Tracking

Epigenetic Tracking (ET) is an Artificial Embryology system which allows for the evolution and development of large complex structures built from artificial cells. In terms of the number of cells, the complexity of the bodies generated with ET is comparable with the complexity of biological organisms. We have previously used ET to simulate the growth of multicellular bodies with arbitrary 3-dimensional shapes which perform computation using the paradigm of "metabolic computing". In this paper we investigate the memory capacity of such computational structures and analyse the trade-off between shape and computation. We now plan to build on these foundations to create a biologically-inspired model in which the encoding of the phenotype is efficient (in terms of the compactness of the genome) and evolvable in tasks involving non-trivial computation, robust to damage and capable of self-maintenance and self-repair.Comment: In Proceedings Wivace 2013, arXiv:1309.712