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Machine-learned coarse-grained (CG) potentials are fast, but degrade over time when simulations reach under-sampled bio-molecular conformations, and generating widespread all-atom (AA) data to combat this is computationally infeasible. We…

While machine learning (ML) interatomic potentials (IPs) are able to achieve accuracies nearing the level of noise inherent in the first-principles data to which they are trained, it remains to be shown if their increased complexities are…

Deep metric learning (DML) involves training a network to learn a semantically meaningful representation space. Many current approaches mine n-tuples of examples and model interactions within each tuplets. We present a novel, compositional…

DeePMD-kit is a powerful open-source software package that facilitates molecular dynamics simulations using machine learning potentials (MLP) known as Deep Potential (DP) models. This package, which was released in 2017, has been widely…

Trained ML models are commonly embedded in optimization problems. In many cases, this leads to large-scale NLPs that are difficult to solve to global optimality. While ML models frequently lead to large problems, they also exhibit…

We present design and implementation of a novel neural network potential (NNP) and its combination with an electrostatic embedding scheme, commonly used within the context of hybrid quantum-mechanical/molecular-mechanical (QM/MM)…

Machine learning has emerged as an invaluable tool in many research areas. In the present work, we harness this power to predict highly accurate molecular infrared spectra with unprecedented computational efficiency. To account for…

Twisted multilayer graphene, characterized by its moir\'e patterns arising from inter-layer rotational misalignment, serves as a rich platform for exploring quantum phenomena. Machine learning interatomic potentials (MLIPs) are a promising…

Parameterizable machine learning (ML) accelerators are the product of recent breakthroughs in ML. To fully enable their design space exploration (DSE), we propose a physical-design-driven, learning-based prediction framework for…

Active learning is of great interest for many practical applications, especially in industry and the physical sciences, where there is a strong need to minimize the number of costly experiments necessary to train predictive models. However,…

Accurate simulations of materials at long-time and large-length scales have increasingly been enabled by Machine-learned Interatomic Potentials (MLIPs). There have been increasing interest on improving the robustness of such models. To this…

Optimal planning with respect to learned neural network (NN) models in continuous action and state spaces using mixed-integer linear programming (MILP) is a challenging task for branch-and-bound solvers due to the poor linear relaxation of…

Deep neural networks (NNs) have exhibited considerable potential for efficiently balancing the performance and complexity of multiple-input and multiple-output (MIMO) detectors. We propose a receiver framework that enables efficient online…

Model usage is the central challenge of model-based reinforcement learning. Although dynamics model based on deep neural networks provide good generalization for single step prediction, such ability is over exploited when it is used to…

This paper presents, NeuroTrainer, an intelligent memory module with in-memory accelerators that forms the building block of a scalable architecture for energy efficient training for deep neural networks. The proposed architecture is based…

The recent successes of deep learning and deep reinforcement learning have firmly established their statuses as state-of-the-art artificial learning techniques. However, longstanding drawbacks of these approaches, such as their poor sample…

Efficient materials discovery requires reducing costly first-principles calculations for training machine-learned interatomic potentials (MLIPs). We develop an active learning (AL) framework that iteratively selects informative structures…

Machine learning interatomic potentials (MLPs) are a promising technique for atomic modeling. While high accuracy and small errors are widely reported for MLPs, an open concern is whether MLPs can accurately reproduce atomistic dynamics and…

Machine learning interatomic potentials (MLIPs) enable efficient molecular dynamics (MD) simulations with ab initio accuracy and have been applied across various domains in physical science. However, their performance often relies on…

Molecular dynamics (MD) employing machine-learned interatomic potentials (MLIPs) serve as an efficient, urgently needed complement to ab initio molecular dynamics (aiMD). By training these potentials on data generated from ab initio…