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Monte Carlo (MC) methods are important computational tools for molecular structure optimizations and predictions. When solvent effects are explicitly considered, MC methods become very expensive due to the large degree of freedom associated with the water molecules and mobile ions. Alternatively implicit-solvent MC can largely reduce the computational cost by applying a mean field approximation to solvent effects and meanwhile maintains the atomic detail of the target molecule. The two most popular implicit-solvent models are the Poisson-Boltzmann (PB) model and the Generalized Born (GB) model in a way such that the GB model is an approximation to the PB model but is much faster in simulation time. In this work, we develop a machine learning-based implicit-solvent Monte Carlo (MLIMC) method by combining the advantages of both implicit solvent models in accuracy and efficiency. Specifically, the MLIMC method uses a fast and accurate PB-based machine learning (PBML) scheme to compute the electrostatic solvation free energy at each step. We validate our MLIMC method by using a benzene-water system and a protein-water system. We show that the proposed MLIMC method has great advantages in speed and accuracy for molecular structure optimization and prediction.

Seismic full waveform inversion (FWI) is a powerful geophysical imaging technique that produces high-resolution subsurface models by iteratively minimizing the misfit between the simulated and observed seismograms. Unfortunately, conventional FWI with least-squares function suffers from many drawbacks such as the local-minima problem and computation of explicit gradient. It is particularly challenging with the contaminated measurements or poor starting models. Recent works relying on partial differential equations and neural networks show promising performance for two-dimensional FWI. Inspired by the competitive learning of generative adversarial networks, we proposed an unsupervised learning paradigm that integrates wave equation with a discriminate network to accurately estimate the physically consistent models in a distribution sense. Our framework needs no labelled training data nor pretraining of the network, is flexible to achieve multi-parameters inversion with minimal user interaction. The proposed method faithfully recovers the well-known synthetic models that outperforms the classical algorithms. Furthermore, our work paves the way to sidestep the local-minima issue via reducing the sensitivity to initial models and noise.

For the model-free deep reinforcement learning of quadruped fall recovery, the initialization of robot configurations is crucial to the data efficiency and robustness. This work focuses on algorithmic improvements of data efficiency and robustness simultaneously through automatic discovery of initial states, which is achieved by our proposed K-Access algorithm based on accessibility metrics. Specifically, we formulated accessibility metrics to measure the difficulty of transitions between two arbitrary states, and proposed a novel K-Access algorithm for state-space clustering that automatically discovers the centroids of the static-pose clusters based on the accessibility metrics. By using the discovered centroidal static poses as initial states, we improve the data efficiency by reducing the redundant exploration, and enhance the robustness by easy explorations from the centroids to sampled static poses. We studied extensive validation using an 8-DOF quadrupedal robot Bittle. Compared to random initialization, the learning curve of our proposed method converges much faster, requiring only around 60% of training episodes. With our method, the robot can successfully recover standing poses in 99.4% of tests within 3 seconds.

We discuss nonlinear model predictive control (NMPC) for multi-body dynamics via physics-informed machine learning methods. Physics-informed neural networks (PINNs) are a promising tool to approximate (partial) differential equations. PINNs are not suited for control tasks in their original form since they are not designed to handle variable control actions or variable initial values. We thus present the idea of enhancing PINNs by adding control actions and initial conditions as additional network inputs. The high-dimensional input space is subsequently reduced via a sampling strategy and a zero-hold assumption. This strategy enables the controller design based on a PINN as an approximation of the underlying system dynamics. The additional benefit is that the sensitivities are easily computed via automatic differentiation, thus leading to efficient gradient-based algorithms. Finally, we present our results using our PINN-based MPC to solve a tracking problem for a complex mechanical system, a multi-link manipulator.

Aerosol particles play an important role in the climate system by absorbing and scattering radiation and influencing cloud properties. They are also one of the biggest sources of uncertainty for climate modeling. Many climate models do not include aerosols in sufficient detail. In order to achieve higher accuracy, aerosol microphysical properties and processes have to be accounted for. This is done in the ECHAM-HAM global climate aerosol model using the M7 microphysics model, but increased computational costs make it very expensive to run at higher resolutions or for a longer time. We aim to use machine learning to approximate the microphysics model at sufficient accuracy and reduce the computational cost by being fast at inference time. The original M7 model is used to generate data of input-output pairs to train a neural network on it. By using a special logarithmic transform we are able to learn the variables tendencies achieving an average $R^2$ score of $89\%$. On a GPU we achieve a speed-up of 120 compared to the original model.

Human-in-the-loop aims to train an accurate prediction model with minimum cost by integrating human knowledge and experience. Humans can provide training data for machine learning applications and directly accomplish some tasks that are hard for computers in the pipeline with the help of machine-based approaches. In this paper, we survey existing works on human-in-the-loop from a data perspective and classify them into three categories with a progressive relationship: (1) the work of improving model performance from data processing, (2) the work of improving model performance through interventional model training, and (3) the design of the system independent human-in-the-loop. Using the above categorization, we summarize major approaches in the field, along with their technical strengths/ weaknesses, we have simple classification and discussion in natural language processing, computer vision, and others. Besides, we provide some open challenges and opportunities. This survey intends to provide a high-level summarization for human-in-the-loop and motivates interested readers to consider approaches for designing effective human-in-the-loop solutions.

Many modern data analytics applications on graphs operate on domains where graph topology is not known a priori, and hence its determination becomes part of the problem definition, rather than serving as prior knowledge which aids the problem solution. Part III of this monograph starts by addressing ways to learn graph topology, from the case where the physics of the problem already suggest a possible topology, through to most general cases where the graph topology is learned from the data. A particular emphasis is on graph topology definition based on the correlation and precision matrices of the observed data, combined with additional prior knowledge and structural conditions, such as the smoothness or sparsity of graph connections. For learning sparse graphs (with small number of edges), the least absolute shrinkage and selection operator, known as LASSO is employed, along with its graph specific variant, graphical LASSO. For completeness, both variants of LASSO are derived in an intuitive way, and explained. An in-depth elaboration of the graph topology learning paradigm is provided through several examples on physically well defined graphs, such as electric circuits, linear heat transfer, social and computer networks, and spring-mass systems. As many graph neural networks (GNN) and convolutional graph networks (GCN) are emerging, we have also reviewed the main trends in GNNs and GCNs, from the perspective of graph signal filtering. Tensor representation of lattice-structured graphs is next considered, and it is shown that tensors (multidimensional data arrays) are a special class of graph signals, whereby the graph vertices reside on a high-dimensional regular lattice structure. This part of monograph concludes with two emerging applications in financial data processing and underground transportation networks modeling.

In this paper, we propose a deep reinforcement learning framework called GCOMB to learn algorithms that can solve combinatorial problems over large graphs. GCOMB mimics the greedy algorithm in the original problem and incrementally constructs a solution. The proposed framework utilizes Graph Convolutional Network (GCN) to generate node embeddings that predicts the potential nodes in the solution set from the entire node set. These embeddings enable an efficient training process to learn the greedy policy via Q-learning. Through extensive evaluation on several real and synthetic datasets containing up to a million nodes, we establish that GCOMB is up to 41% better than the state of the art, up to seven times faster than the greedy algorithm, robust and scalable to large dynamic networks.

Machine learning methods are powerful in distinguishing different phases of matter in an automated way and provide a new perspective on the study of physical phenomena. We train a Restricted Boltzmann Machine (RBM) on data constructed with spin configurations sampled from the Ising Hamiltonian at different values of temperature and external magnetic field using Monte Carlo methods. From the trained machine we obtain the flow of iterative reconstruction of spin state configurations to faithfully reproduce the observables of the physical system. We find that the flow of the trained RBM approaches the spin configurations of the maximal possible specific heat which resemble the near criticality region of the Ising model. In the special case of the vanishing magnetic field the trained RBM converges to the critical point of the Renormalization Group (RG) flow of the lattice model. Our results suggest an alternative explanation of how the machine identifies the physical phase transitions, by recognizing certain properties of the configuration like the maximization of the specific heat, instead of associating directly the recognition procedure with the RG flow and its fixed points. Then from the reconstructed data we deduce the critical exponent associated to the magnetization to find satisfactory agreement with the actual physical value. We assume no prior knowledge about the criticality of the system and its Hamiltonian.

Deep learning is the mainstream technique for many machine learning tasks, including image recognition, machine translation, speech recognition, and so on. It has outperformed conventional methods in various fields and achieved great successes. Unfortunately, the understanding on how it works remains unclear. It has the central importance to lay down the theoretic foundation for deep learning. In this work, we give a geometric view to understand deep learning: we show that the fundamental principle attributing to the success is the manifold structure in data, namely natural high dimensional data concentrates close to a low-dimensional manifold, deep learning learns the manifold and the probability distribution on it. We further introduce the concepts of rectified linear complexity for deep neural network measuring its learning capability, rectified linear complexity of an embedding manifold describing the difficulty to be learned. Then we show for any deep neural network with fixed architecture, there exists a manifold that cannot be learned by the network. Finally, we propose to apply optimal mass transportation theory to control the probability distribution in the latent space.