Search Results for author: Wibe A. de Jong

Found 8 papers, 4 papers with code

Spatial Graph Attention and Curiosity-driven Policy for Antiviral Drug Discovery

4 code implementations ICLR 2022 Yulun Wu, Mikaela Cashman, Nicholas Choma, Érica T. Prates, Verónica G. Melesse Vergara, Manesh Shah, Andrew Chen, Austin Clyde, Thomas S. Brettin, Wibe A. de Jong, Neeraj Kumar, Martha S. Head, Rick L. Stevens, Peter Nugent, Daniel A. Jacobson, James B. Brown

We developed Distilled Graph Attention Policy Network (DGAPN), a reinforcement learning model to generate novel graph-structured chemical representations that optimize user-defined objectives by efficiently navigating a physically constrained domain.

Drug Discovery Graph Attention

Detecting Label Noise via Leave-One-Out Cross-Validation

no code implementations21 Mar 2021 Yu-Hang Tang, Yuanran Zhu, Wibe A. de Jong

Optimizing the noise model using maximum likelihood estimation leads to the containment of the GPR model's predictive error by the posterior standard deviation in leave-one-out cross-validation.

GPR regression

Constant-Depth Circuits for Dynamic Simulations of Materials on Quantum Computers

1 code implementation12 Mar 2021 Lindsay Bassman, Roel Van Beeumen, Ed Younis, Ethan Smith, Costin Iancu, Wibe A. de Jong

Current algorithms for Hamiltonian simulation, however, produce circuits that grow in depth with increasing simulation time, limiting feasible simulations to short-time dynamics.

Quantum Physics

Quantum Markov Chain Monte Carlo with Digital Dissipative Dynamics on Quantum Computers

no code implementations4 Mar 2021 Mekena Metcalf, Emma Stone, Katherine Klymko, Alexander F. Kemper, Mohan Sarovar, Wibe A. de Jong

Modeling a macroscopic environment on a quantum simulator may be achieved by coupling independent ancilla qubits that facilitate energy exchange in an appropriate manner with the system and mimic an environment.

Quantum Physics Statistical Mechanics

Composable Programming of Hybrid Workflows for Quantum Simulation

no code implementations20 Jan 2021 Thien Nguyen, Lindsay Bassman, Dmitry Lyakh, Alexander McCaskey, Vicente Leyton-Ortega, Raphael Pooser, Wael Elwasif, Travis S. Humble, Wibe A. de Jong

Subsequently, it allows a synthesis of new hybrid algorithms and workflows via the extension, specialization, and dynamic customization of the abstract core classes defined by our design.

Quantum Physics

On the Efficient Evaluation of the Exchange Correlation Potential on Graphics Processing Unit Clusters

1 code implementation7 Jul 2020 David B. Williams-Young, Wibe A. de Jong, Hubertus J. J. van Dam, Chao Yang

We demonstrate the performance and scalability of the implementation of the purposed method in the NWChemEx software package by comparing to the existing scalable CPU XC integration in NWChem.

Computational Physics Distributed, Parallel, and Cluster Computing Chemical Physics

ML4Chem: A Machine Learning Package for Chemistry and Materials Science

1 code implementation2 Mar 2020 Muammar El Khatib, Wibe A. de Jong

It provides an extendable platform to develop and deploy machine learning models and pipelines and is targeted to the non-expert and expert users.

BIG-bench Machine Learning Model Optimization +1

Prediction of Atomization Energy Using Graph Kernel and Active Learning

no code implementations16 Oct 2018 Yu-Hang Tang, Wibe A. de Jong

Data-driven prediction of molecular properties presents unique challenges to the design of machine learning methods concerning data structure/dimensionality, symmetry adaption, and confidence management.

Active Learning Management

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