85 citations · 457 across the 12 of their papers we have counts for
12 papers
Ai2-Kit: Streamlining AI-Accelerated Ab Initio Workflows for Complex Chemical Systems
Sheng Bi, Wei-Hong Xu, Yong-Bin Zhuang +47
Molecular simulations of complex chemical systems, such as catalysis, electrochemistry, and energy storage, often need to capture the interplay of effects such as electronic struct…
Detecting Label Noise via Leave-One-Out Cross-Validation
Yu-Hang Tang, Yuanran Zhu, Wibe A. de Jong
We present a simple algorithm for identifying and correcting real-valued noisy labels from a mixture of clean and corrupted sample points using Gaussian process regression. A heter…
A High-Throughput Solver for Marginalized Graph Kernels on GPU
Yu-Hang Tang, Oguz Selvitopi, Doru Popovici +1
We present the design and optimization of a linear solver on General Purpose GPUs for the efficient and high-throughput evaluation of the marginalized graph kernel between pairs of…
A GPU-accelerated package for simulation of flow in nanoporous source rocks with many-body dissipative particle dynamics
Yidong Xia, Ansel Blumers, Zhen Li +7
Mesoscopic simulations of hydrocarbon flow in source shales are challenging, in part due to the heterogeneous shale pores with sizes ranging from a few nanometers to a few micromet…
Prediction of Atomization Energy Using Graph Kernel and Active Learning
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…
An Atomistic Fingerprint Algorithm for Learning Ab Initio Molecular Force Fields
Yu-Hang Tang, Dongkun Zhang, George Em Karniadakis
Molecular fingerprints, i.e. feature vectors describing atomistic neighborhood configurations, is an important abstraction and a key ingredient for data-driven modeling of potentia…
OpenRBC: A Fast Simulator of Red Blood Cells at Protein Resolution
Yu-Hang Tang, Lu Lu, He Li +4
We present OpenRBC, a coarse-grained molecular dynamics code, which is capable of performing an unprecedented in silico experiment --- simulating an entire mammal red blood cell li…
A dissipative particle dynamics method for arbitrarily complex geometries
Zhen Li, Xin Bian, Yu-Hang Tang +1
We present a local detection method for dissipative particle dynamics (DPD) involving arbitrarily shaped geometric three-dimensional domains. By introducing an indicator variable o…
GPU-accelerated Red Blood Cells Simulations with Transport Dissipative Particle Dynamics
Ansel L. Blumers, Yu-Hang Tang, Zhen Li +2
Mesoscopic numerical simulations provide a unique approach for the quantification of the chemical influences on red blood cell functionalities. The transport Dissipative Particles…
Mesoscale modeling of phase transition dynamics of thermoresponsive polymers
Zhen Li, Yu-Hang Tang, Xuejin Li +1
We present a non-isothermal mesoscopic model for investigation of the phase transition dynamics of thermoresponsive polymers. Since this model conserves energy in the simulations,…
Multiscale Universal Interface: A Concurrent Framework for Coupling Heterogeneous Solvers
Yu-Hang Tang, Shuhei Kudo, Xin Bian +2
Concurrently coupled numerical simulations using heterogeneous solvers are powerful tools for modeling multiscale phenomena. However, major modifications to existing codes are ofte…
Accelerating Dissipative Particle Dynamics Simulations on GPUs: Algorithms, Numerics and Applications
Yu-Hang Tang, George Em Karniadakis
We present a scalable dissipative particle dynamics simulation code, fully implemented on the Graphics Processing Units (GPUs) using a hybrid CUDA/MPI programming model, which achi…