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Register a new userData-Driven Collective Variables for Enhanced Sampling
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Designing an appropriate set of collective variables is crucial to the success of several enhanced sampling methods. Here we focus on how to obtain such variables from information limited to the metastable states. We characterize these states by a large set of descriptors and employ neural networks to compress this information in a lower-dimensional space, using Fishers linear discriminant as an objective function to maximize the discriminative power of the network. We test this method on alanine dipeptide, using the non-linearly separable dataset composed by atomic distances. We then study an intermolecular aldol reaction characterized by a concerted mechanism. The resulting variables are able to promote sampling by drawing non-linear paths in the physical space connecting the fluctuations between metastable basins. Lastly, we interpret the behavior of the neural network by studying its relation to the physical variables. Through the identification of its most relevant features, we are able to gain chemical insight into the process.
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A popular way to accelerate the sampling of rare events in molecular dynamics simulations is to introduce a potential that increases the fluctuations of selected collective variables. For this strategy to be successful, it is critical to choose appropriate variables. Here we review some recent developments in the data-driven design of collective variables, with a focus on the combination of Fishers discriminant analysis and neural networks. This approach allows to compress the fluctuations of metastable states into a low-dimensional representation. We illustrate through several examples the effectiveness of this method in accelerating the sampling, while also identifying the physical descriptors that undergo the most significant changes in the process.
Computing accurate reaction rates is a central challenge in computational chemistry and biology because of the high cost of free energy estimation with unbiased molecular dynamics. In this work, a data-driven machine learning algorithm is devised to learn collective variables with a multitask neural network, where a common upstream part reduces the high dimensionality of atomic configurations to a low dimensional latent space, and separate downstream parts map the latent space to predictions of basin class labels and potential energies. The resulting latent space is shown to be an effective low-dimensional representation, capturing the reaction progress and guiding effective umbrella sampling to obtain accurate free energy landscapes. This approach is successfully applied to model systems including a 5D Muller Brown model, a 5D three-well model, and alanine dipeptide in vacuum. This approach enables automated dimensionality reduction for energy controlled reactions in complex systems, offers a unified framework that can be trained with limited data, and outperforms single-task learning approaches, including autoencoders.
We propose a rigorous construction of a 1D path collective variable to sample structural phase transformations in condensed matter. The path collective variable is defined in a space spanned by global collective variables that serve as classifiers derived from local structural units. A reliable identification of local structural environments is achieved by employing a neural network based classification. The 1D path collective variable is subsequently used together with enhanced sampling techniques to explore the complex migration of a phase boundary during a solid-solid phase transformation in molybdenum.
Probabilistic databases play a preeminent role in the processing and management of uncertain data. Recently, many database research efforts have integrated probabilistic models into databases to support tasks such as information extraction and labeling. Many of these efforts are based on batch oriented inference which inhibits a realtime workflow. One important task is entity resolution (ER). ER is the process of determining records (mentions) in a database that correspond to the same real-world entity. Traditional pairwise ER methods can lead to inconsistencies and low accuracy due to localized decisions. Leading ER systems solve this problem by collectively resolving all records using a probabilistic graphical model and Markov chain Monte Carlo (MCMC) inference. However, for large datasets this is an extremely expensive process. One key observation is that, such exhaustive ER process incurs a huge up-front cost, which is wasteful in practice because most users are interested in only a small subset of entities. In this paper, we advocate pay-as-you-go entity resolution by developing a number of query-driven collective ER techniques. We introduce two classes of SQL queries that involve ER operators --- selection-driven ER and join-driven ER. We implement novel variations of the MCMC Metropolis Hastings algorithm to generate biased samples and selectivity-based scheduling algorithms to support the two classes of ER queries. Finally, we show that query-driven ER algorithms can converge and return results within minutes over a database populated with the extraction from a newswire dataset containing 71 million mentions.
Many processes in chemistry and physics take place on timescales that cannot be explored using standard molecular dynamics simulations. This renders the use of enhanced sampling mandatory. Here we introduce an enhanced sampling method that is based on constructing a model probability density from which a bias potential is derived. The model relies on the fact that in a physical system most of the configurations visited can be grouped into isolated metastable islands. To each island we associate a distribution that is fitted to a Gaussian mixture. The different distributions are linearly combined together with coefficients that are computed self consistently. Remarkably, from this biased dynamics, rates of transition between different metastable states can be straightforwardly computed.
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