Coherent energy and force uncertainty in deep learning force fields

In machine learning energy potentials for atomic systems, forces are commonly obtained as the negative derivative of the energy function with respect to atomic positions. To quantify aleatoric uncertainty in the predicted energies, a widely used modeling approach involves predicting both a mean and variance for each energy value. However, this model is not differentiable under the usual white noise assumption, so energy uncertainty does not naturally translate to force uncertainty. In this work we propose a machine learning potential energy model in which energy and force aleatoric uncertainty are linked through a spatially correlated noise process. We demonstrate our approach on an equivariant messages passing neural network potential trained on energies and forces on two out-of-equilibrium molecular datasets. Furthermore, we also show how to obtain epistemic uncertainties in this setting based on a Bayesian interpretation of deep ensemble models.Comment: Presented at Advancing Molecular Machine Learning - Overcoming Limitations [ML4Molecules], ELLIS workshop, VIRTUAL, December 8, 2023, unofficial NeurIPS 2023 side-even

Representability of algebraic topology for biomolecules in machine learning based scoring and virtual screening

This work introduces a number of algebraic topology approaches, such as multicomponent persistent homology, multi-level persistent homology and electrostatic persistence for the representation, characterization, and description of small molecules and biomolecular complexes. Multicomponent persistent homology retains critical chemical and biological information during the topological simplification of biomolecular geometric complexity. Multi-level persistent homology enables a tailored topological description of inter- and/or intra-molecular interactions of interest. Electrostatic persistence incorporates partial charge information into topological invariants. These topological methods are paired with Wasserstein distance to characterize similarities between molecules and are further integrated with a variety of machine learning algorithms, including k-nearest neighbors, ensemble of trees, and deep convolutional neural networks, to manifest their descriptive and predictive powers for chemical and biological problems. Extensive numerical experiments involving more than 4,000 protein-ligand complexes from the PDBBind database and near 100,000 ligands and decoys in the DUD database are performed to test respectively the scoring power and the virtual screening power of the proposed topological approaches. It is demonstrated that the present approaches outperform the modern machine learning based methods in protein-ligand binding affinity predictions and ligand-decoy discrimination

An Overview on Application of Machine Learning Techniques in Optical Networks

Today's telecommunication networks have become sources of enormous amounts of widely heterogeneous data. This information can be retrieved from network traffic traces, network alarms, signal quality indicators, users' behavioral data, etc. Advanced mathematical tools are required to extract meaningful information from these data and take decisions pertaining to the proper functioning of the networks from the network-generated data. Among these mathematical tools, Machine Learning (ML) is regarded as one of the most promising methodological approaches to perform network-data analysis and enable automated network self-configuration and fault management. The adoption of ML techniques in the field of optical communication networks is motivated by the unprecedented growth of network complexity faced by optical networks in the last few years. Such complexity increase is due to the introduction of a huge number of adjustable and interdependent system parameters (e.g., routing configurations, modulation format, symbol rate, coding schemes, etc.) that are enabled by the usage of coherent transmission/reception technologies, advanced digital signal processing and compensation of nonlinear effects in optical fiber propagation. In this paper we provide an overview of the application of ML to optical communications and networking. We classify and survey relevant literature dealing with the topic, and we also provide an introductory tutorial on ML for researchers and practitioners interested in this field. Although a good number of research papers have recently appeared, the application of ML to optical networks is still in its infancy: to stimulate further work in this area, we conclude the paper proposing new possible research directions

Computing server power modeling in a data center: survey,taxonomy and performance evaluation

Data centers are large scale, energy-hungry infrastructure serving the increasing computational demands as the world is becoming more connected in smart cities. The emergence of advanced technologies such as cloud-based services, internet of things (IoT) and big data analytics has augmented the growth of global data centers, leading to high energy consumption. This upsurge in energy consumption of the data centers not only incurs the issue of surging high cost (operational and maintenance) but also has an adverse effect on the environment. Dynamic power management in a data center environment requires the cognizance of the correlation between the system and hardware level performance counters and the power consumption. Power consumption modeling exhibits this correlation and is crucial in designing energy-efficient optimization strategies based on resource utilization. Several works in power modeling are proposed and used in the literature. However, these power models have been evaluated using different benchmarking applications, power measurement techniques and error calculation formula on different machines. In this work, we present a taxonomy and evaluation of 24 software-based power models using a unified environment, benchmarking applications, power measurement technique and error formula, with the aim of achieving an objective comparison. We use different servers architectures to assess the impact of heterogeneity on the models' comparison. The performance analysis of these models is elaborated in the paper