XtalPi*’s Drug R&D Enhanced by Intel® oneAPI Tools

XtalPi*, an AI and robotics powered company, has its own C++ application called Ilum designed for crystal structure comparisons. It assists their crystal structure prediction (CSP) process that forms the basis of drug R&D and enhances research efficiency.

 XtalPi achieved significant performance improvement in collaboration with Intel, accelerating the online version of the Ilum application by 2.32x using Intel® oneAPI tools[1] as mentioned in a recent success story. The enhancement expedites execution and provides several other benefits to their drug R&D customers. Also, a better utilization of underlying hardware’s potential with optimized Ilum algorithm helps boost the return on investment for their R&D project. Various components of the Intel® oneAPI Base Toolkit were leveraged by Xtalpi:

• Up to 41% [2] performance improvement attained using Intel® oneAPI DPC++/C++ Compiler as compared to the baseline GCC-12.1 (with O3 optimization).
• Intel® VTune™ Profiler used for hotspots and microarchitecture analysis.
• Up to 28% [3] better performance achieved using Intel® oneAPI Math Kernel Library (oneMKL) for Euclidean distance computation.
• Up to 38% [4] improvement in the performance gained using optimized sort function with Intel® Integrated Performance Primitives.

Check out the complete success story of XtalPi. 

What’s Next?

Get started with Intel oneAPI DPC++/C++ Compiler, Intel VTune Profiler, oneMKL and Intel IPP today! Below are some additional resources to dive deeper into these tools.

We also encourage you to learn about other AI, HPC and Rendering tools in Intel’s oneAPI-powered software portfolio.

Useful Resources

• Intel oneAPI Programming Model
• oneMKL Overview Video (also on YouTube)
• Accelerate Math Calculations with the Most-Used Math Library for Intel Architectures
• Compile Your C/C++ and SYCL* Code Across Diverse Architectures
• 8 Ways to Analyze, Tune and Maximize Your Application Performance With Intel VTune Profiler
• Intel VTune Profiler Training Video Series

Get The Software

• Download stand-alone versions of Intel oneAPI DPC++/C++ Compiler, Intel VTune Profiler, oneMKL and Intel IPP.
• Get these tools included in the Intel oneAPI Base Toolkit. Moreover, Intel oneAPI DPC++/C++ Compiler is also available in the Intel® HPC Toolkit.
• Experiment with the oneAPI tools on Intel’s latest hardware on Intel® Developer Cloud platform.

[1] See the “Conclusion” section of the original article here.
[2] See the “Optimization with Intel® oneAPI DPC++/C++ Compiler” section of the original article here.
[3] See the “Performance Optimization Using Intel® oneMKL” section of the original article here.
[4] See the “Performance Optimization Using Intel® IPP” section of the original article here.

Performance varies by use, configuration, and other factors. Learn more at www.Intel.com/PerformanceIndex.