Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Coupling streaming AI and HPC ensembles to achieve 100-1000x faster
  biomolecular simulations   The use of ML methods to dynamically steer ensemble-based simulations
promises significant improvements in the performance of scientific
applications. We present DeepDriveMD, a tool for a range of prototypical
ML-driven HPC simulation scenarios, and use it to quantify improvements in the
scientific performance of ML-driven ensemble-based applications. We discuss its
design and characterize its performance. Motivated by the potential for further
scientific improvements and applicability to more sophisticated physical
systems, we extend the design of DeepDriveMD to support stream-based
communication between simulations and learning methods. It demonstrates a 100x
speedup to fold proteins, and performs 1.6x more simulations per unit time,
improving resource utilization compared to the sequential framework.
Experiments are performed on leadership-class platforms, at scales of up to
O(1000) nodes, and for production workloads. We establish DeepDriveMD as a
high-performance framework for ML-driven HPC simulation scenarios, that
supports diverse simulation and ML back-ends, and which enables new scientific
insights by improving length- and time-scale accessed.

35
The categories of this paper are: mtrl-th
15
The categories of this paper are: nucl-ex
12
The categories of this paper are: nucl-th
32
The categories of this paper are: atom-ph
16
The categories of this paper are: stat
27
The categories of this paper are: comp-gas
10
The categories of this paper are: q-bio
19
The categories of this paper are: eess
26
The categories of this paper are: bayes-an
20
The categories of this paper are: acc-phys
21
The categories of this paper are: adap-org
9
The categories of this paper are: nlin
17
The categories of this paper are: q-fin
28
The categories of this paper are: alg-geom
22
The categories of this paper are: chao-dyn
11
The categories of this paper are: hep-lat