Search Results for author: Justin S. Smith

Found 9 papers, 5 papers with code

Good Graph to Optimize: Cost-Effective, Budget-Aware Bundle Adjustment in Visual SLAM

2 code implementations23 Aug 2020 Yipu Zhao, Justin S. Smith, Patricio A. Vela

The cost-efficiency of visual(-inertial) SLAM (VSLAM) is a critical characteristic of resource-limited applications.

Less is more: sampling chemical space with active learning

3 code implementations28 Jan 2018 Justin S. Smith, Ben Nebgen, Nicholas Lubbers, Olexandr Isayev, Adrian E. Roitberg

In this work, we present a fully automated approach for the generation of datasets with the intent of training universal ML potentials.

Active Learning

Hierarchical modeling of molecular energies using a deep neural network

no code implementations29 Sep 2017 Nicholas Lubbers, Justin S. Smith, Kipton Barros

We introduce the Hierarchically Interacting Particle Neural Network (HIP-NN) to model molecular properties from datasets of quantum calculations.

Drug Discovery Formation Energy

ANI-1: A data set of 20M off-equilibrium DFT calculations for organic molecules

no code implementations16 Aug 2017 Justin S. Smith, Olexandr Isayev, Adrian E. Roitberg

One of the grand challenges in modern theoretical chemistry is designing and implementing approximations that expedite ab initio methods without loss of accuracy.

ANI-1: An extensible neural network potential with DFT accuracy at force field computational cost

1 code implementation27 Oct 2016 Justin S. Smith, Olexandr Isayev, Adrian E. Roitberg

Deep learning is revolutionizing many areas of science and technology, especially image, text and speech recognition.

Chemical Physics

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