Quantum Monte Carlo for minimum energy structures

We present an efficient method to find minimum energy structures using energy estimates from accurate quantum Monte Carlo calculations. This method involves a stochastic process formed from the stochastic energy estimates from Monte Carlo that can be averaged to find precise structural minima while using inexpensive calculations with moderate statistical uncertainty. We demonstrate the applicability of the algorithm by minimizing the energy of the H2O-OH- complex and showing that the structural minima from quantum Monte Carlo calculations affect the qualitative behavior of the potential energy surface substantially.Comment: 7 pages, 4 figure

Inherent Weight Normalization in Stochastic Neural Networks

Multiplicative stochasticity such as Dropout improves the robustness and generalizability of deep neural networks. Here, we further demonstrate that always-on multiplicative stochasticity combined with simple threshold neurons are sufficient operations for deep neural networks. We call such models Neural Sampling Machines (NSM). We find that the probability of activation of the NSM exhibits a self-normalizing property that mirrors Weight Normalization, a previously studied mechanism that fulfills many of the features of Batch Normalization in an online fashion. The normalization of activities during training speeds up convergence by preventing internal covariate shift caused by changes in the input distribution. The always-on stochasticity of the NSM confers the following advantages: the network is identical in the inference and learning phases, making the NSM suitable for online learning, it can exploit stochasticity inherent to a physical substrate such as analog non-volatile memories for in-memory computing, and it is suitable for Monte Carlo sampling, while requiring almost exclusively addition and comparison operations. We demonstrate NSMs on standard classification benchmarks (MNIST and CIFAR) and event-based classification benchmarks (N-MNIST and DVS Gestures). Our results show that NSMs perform comparably or better than conventional artificial neural networks with the same architecture

Optimization of Evolutionary Neural Networks Using Hybrid Learning Algorithms

Evolutionary artificial neural networks (EANNs) refer to a special class of artificial neural networks (ANNs) in which evolution is another fundamental form of adaptation in addition to learning. Evolutionary algorithms are used to adapt the connection weights, network architecture and learning algorithms according to the problem environment. Even though evolutionary algorithms are well known as efficient global search algorithms, very often they miss the best local solutions in the complex solution space. In this paper, we propose a hybrid meta-heuristic learning approach combining evolutionary learning and local search methods (using 1st and 2nd order error information) to improve the learning and faster convergence obtained using a direct evolutionary approach. The proposed technique is tested on three different chaotic time series and the test results are compared with some popular neuro-fuzzy systems and a recently developed cutting angle method of global optimization. Empirical results reveal that the proposed technique is efficient in spite of the computational complexity