摘要:
A method of finding an unknown molecular dynamics state includes receiving input molecular dynamics simulation data, determining a current layer of data from the input molecular dynamics simulation data, separating abnormal data from the current layer of data, extracting a targeted state using the abnormal data, and separating targeted state data from the current layer of data using the targeted state
摘要:
Original data for machine learning training can be received. The original data can be divided into baseline data and difference data. The baseline data and the difference data can be stored in different memory devices of the memory hierarchy associated with a computer, wherein the baseline data is stored in a first memory device having faster access speed than a second memory device in which the difference data is stored. The baseline data and the difference data can be loaded from the different memory devices. The original data can be reconstructed from the baseline data and the difference data. The reconstructed original data can be fed to a machine learning model to train the machine learning model.
摘要:
A data index sequence indexing a dataset is received. A location of a data sample identified by a data index in the data index sequence is determined. A scheme is generated for specifying a data movement based on the location. Responsive to determining that the location is a cache of a process, the data sample in the cache can be reused without having to load the data sample from a storage device.
摘要:
A profiling tool identifies a code region with a false sharing potential. A static analysis tool classifies variables and arrays in the identified code region. A mapping detection library correlates memory access instructions in the identified code region with variables and arrays in the identified code region while a processor is running the identified code region. The mapping detection library identifies one or more instructions at risk, in the identified code region, which are subject to an analysis by a false sharing detection library. A false sharing detection library performs a run-time analysis of the one or more instructions at risk while the processor is re-running the identified code region. The false sharing detection library determines, based on the performed run-time analysis, whether two different portions of the cache memory line are accessed by the generated binary code.
摘要:
A computer-implemented method, a computer program product, and a computer system for multi-path networking with a feature of multiplexing. One or more computing devices or servers configure wrappers for respective ones of applications and run the applications with the wrappers preloaded to the respective ones of the applications. The wrappers establish communication through one or more alternative paths between wrapped applications, where the one or more alternative paths are parallel to an original path between the applications. The wrappers exchange data between the applications through either the one or more alternative paths or the original path. The wrappers finalize connections through the one or more alternative paths, in response to all the data being exchanged.
摘要:
A computer-implemented method for executing a computation task in a molecular dynamic simulation includes identifying a bonding target on a ligand; constructing a protein structure; rendering an image of the ligand; subsampling data pertaining to the constructed protein structure and the image of the ligand at a particular frequency; rendering a two-dimensional image of the constructed protein structure relative to the ligand from a plurality of viewpoints; computing optical flows of the protein structure relative to the ligand based on the two-dimensional image; analyzing the optical flows to determine a displacement of atoms; simulating a binding state outcome of the protein structure relative to the ligand for each of the plurality of viewpoints; and predicting a probability of the protein structure binding with the ligand, based on the predicted binding state outcome for each of the plurality of viewpoints.
摘要:
Original data for machine learning training can be received. The original data can be divided into baseline data and difference data. The baseline data and the difference data can be stored in different memory devices of the memory hierarchy associated with a computer, wherein the baseline data is stored in a first memory device having faster access speed than a second memory device in which the difference data is stored. The baseline data and the difference data can be loaded from the different memory devices. The original data can be reconstructed from the baseline data and the difference data. The reconstructed original data can be fed to a machine learning model to train the machine learning model.
摘要:
A profiling tool identifies a code region with a false sharing potential. A static analysis tool classifies variables and arrays in the identified code region. A mapping detection library correlates memory access instructions in the identified code region with variables and arrays in the identified code region while a processor is running the identified code region. The mapping detection library identifies one or more instructions at risk, in the identified code region, which are subject to an analysis by a false sharing detection library. A false sharing detection library performs a run-time analysis of the one or more instructions at risk while the processor is re-running the identified code region. The false sharing detection library determines, based on the performed run-time analysis, whether two different portions of the cache memory line are accessed by the generated binary code.
摘要:
A computer-implemented method, a computer program product, and a computer system for multi-path networking with a feature of multiplexing. One or more computing devices or servers configure wrappers for respective ones of applications and run the applications with the wrappers preloaded to the respective ones of the applications. The wrappers establish communication through one or more alternative paths between wrapped applications, where the one or more alternative paths are parallel to an original path between the applications. The wrappers exchange data between the applications through either the one or more alternative paths or the original path. The wrappers finalize connections through the one or more alternative paths, in response to all the data being exchanged.
摘要:
Altering protein-ligand structures by generating molecular trajectory data for a protein-ligand structure, determining a molecular level binding affinity according to the molecular trajectory data, determining an atom level binding affinity for a first atom of the protein-ligand structure according to the molecular trajectory data, determining a correlation between the atom level and the molecular level binding affinities, and altering the protein-ligand structure according to the correlation.