Deep neural networks are often trained in the over-parametrized regime (i.e. with far more parameters than training examples), and understanding why the training converges to solutions that generalize remains an open problem Zhang et al. [2017]. Several studies have highlighted the fact that the training procedure, i.e. mini-batch Stochastic Gradient Descent (SGD) leads to solutions that have specific properties in the loss landscape. However, even with plain Gradient Descent (GD) the solutions found in the over-parametrized regime are pretty good and this phenomenon is poorly understood. We propose an analysis of this behavior for feedforward networks with a ReLU activation function under the assumption of small initialization and learning rate and uncover a quantization effect: The weight vectors tend to concentrate at a small number of directions determined by the input data. As a consequence, we show that for given input data there are only finitely many, "simple" functions that can be obtained, independent of the network size. This puts these functions in analogy to linear interpolations (for given input data there are finitely many triangulations, which each determine a function by linear interpolation). We ask whether this analogy extends to the generalization properties -while the usual distribution-independent generalization property does not hold, it could be that for e.g. smooth functions with bounded second derivative an approximation property holds which could "explain" generalization of networks (of unbounded size) to unseen inputs.
Molecular dynamics (MD) simulations allow atomistic insights into chemical and biological processes. Accurate MD simulations require computationally demanding quantum-mechanical calculations, being practically limited to short timescales and few atoms. For larger systems, efficient, but much less reliable empirical force fields are used. Recently, machine learned force fields (MLFFs) emerged as an alternative means to execute MD simulations, offering similar accuracy as ab initio methods at orders-of-magnitude speedup. Until now, MLFFs mainly capture short-range interactions in small molecules or periodic materials, due to the increased complexity of constructing models and obtaining reliable reference data for large molecules, where long-ranged many-body effects become important. This work proposes a general approach to constructing accurate MLFFs for large-scale molecular simulations (GEMS) by training on "bottom-up" and "top-down" molecular fragments of varying size, from which the relevant physicochemical interactions can be learned. GEMS is applied to study the dynamics of alanine-based peptides and the 46-residue protein crambin in aqueous solution, allowing nanosecond-scale MD simulations of >25k atoms at essentially ab initio quality. Our findings suggest that structural motifs in peptides and proteins are more flexible than previously thought, indicating that simulations at ab initio accuracy might be necessary to understand dynamic biomolecular processes such as protein (mis)folding, drug-protein binding, or allosteric regulation.
Temporal-Difference learning (TD) [Sutton, 1988] with function approximation can converge to solutions that are worse than those obtained by Monte-Carlo regression, even in the simple case of on-policy evaluation. To increase our understanding of the problem, we investigate the issue of approximation errors in areas of sharp discontinuities of the value function being further propagated by bootstrap updates. We show empirical evidence of this leakage propagation, and show analytically that it must occur, in a simple Markov chain, when function approximation errors are present. For reversible policies, the result can be interpreted as the tension between two terms of the loss function that TD minimises, as recently described by [Ollivier, 2018]. We show that the upper bounds from [Tsitsiklis and Van Roy, 1997] hold, but they do not imply that leakage propagation occurs and under what conditions. Finally, we test whether the problem could be mitigated with a better state representation, and whether it can be learned in an unsupervised manner, without rewards or privileged information.
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