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Despite significant efforts, the realization of the hybrid quantum-classical algorithms has predominantly been confined to proof-of-principles, mainly due to the hardware noise. With fault-tolerant implementation being a long-term goal,…

We propose Adjustable Molecular Representation (AdaMR), a new large-scale uniform pre-training strategy for small-molecule drugs, as a novel unified pre-training strategy. AdaMR utilizes a granularity-adjustable molecular encoding strategy,…

We propose a novel active learning scheme for automatically sampling a minimum number of uncorrelated configurations for fitting the Gaussian Approximation Potential (GAP). Our active learning scheme consists of an unsupervised machine…

Several methods are available to compute the anharmonicity in semi-rigid molecules. However, such methods are not routinely employed yet because of their large computational cost, especially for large molecules. The potential energy surface…

The Boltzmann Machine (BM) is a neural network composed of stochastically firing neurons that can learn complex probability distributions by adapting the synaptic interactions between the neurons. BMs represent a very generic class of…

Gaussian processes (GP) for machine learning have been studied systematically over the past two decades and they are by now widely used in a number of diverse applications. However, GP kernel design and the associated hyper-parameter…

Many computer vision applications involve modeling complex spatio-temporal patterns in high-dimensional motion data. Recently, restricted Boltzmann machines (RBMs) have been widely used to capture and represent spatial patterns in a single…

We present a machine learning (ML) method for predicting electronic structure correlation energies using Hartree-Fock input.The total correlation energy is expressed in terms of individual and pair contributions from occupied molecular…

Energy-based models (EBMs) offer a flexible framework for parameterizing probability distributions using neural networks. However, learning EBMs by exact maximum likelihood estimation (MLE) is generally intractable, due to the need to…

Deep learning in molecular and materials sciences is limited by the lack of integration between applied science, artificial intelligence, and high-performance computing. Bottlenecks with respect to the amount of training data, the size and…

General matrix multiplication (GEMM) is a fundamental operation in deep learning (DL). With DL moving increasingly toward low precision, recent works have proposed novel unary GEMM designs as an alternative to conventional binary GEMM…

Energy-based models (EBMs) are a simple yet powerful framework for generative modeling. They are based on a trainable energy function which defines an associated Gibbs measure, and they can be trained and sampled from via well-established…

Kernel matrix-vector multiplication (KMVM) is a foundational operation in machine learning and scientific computing. However, as KMVM tends to scale quadratically in both memory and time, applications are often limited by these…

Learning energy-based model (EBM) requires MCMC sampling of the learned model as an inner loop of the learning algorithm. However, MCMC sampling of EBMs in high-dimensional data space is generally not mixing, because the energy function,…

We propose a new multi-scale molecular dynamics simulation method which can achieve high accuracy and high sampling efficiency simultaneously without aforehand knowledge of the coarse grained (CG) potential and test it for a biomolecular…

Quantum machine learning algorithms are expected to play a pivotal role in quantum chemistry simulations in the immediate future. One such key application is the training of a quantum neural network to learn the potential energy surface and…

Model agnostic meta-learning (MAML) is a popular state-of-the-art meta-learning algorithm that provides good weight initialization of a model given a variety of learning tasks. The model initialized by provided weight can be fine-tuned to…

Inspired by Pople diagrams popular in quantum chemistry, we introduce a hierarchical scheme, based on the multi-level combination (C) technique, to combine various levels of approximations made when calculating molecular energies within…

Energy-Based Models (EBMs), also known as non-normalized probabilistic models, specify probability density or mass functions up to an unknown normalizing constant. Unlike most other probabilistic models, EBMs do not place a restriction on…

Gaussian processes (GPs) are Bayesian non-parametric models popular in a variety of applications due to their accuracy and native uncertainty quantification (UQ). Tuning GP hyperparameters is critical to ensure the validity of prediction…