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Sponsored Design Multi-Agent AI Systems Using MCP and A2A: Engineer your own Pyt Design Multi-Agent AI Systems Using MCP and A2A: Engineer your own Pyt

Author

Marek Sierka

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Open access Aug 2026

PyFock: A Just-In-Time Compiled Gaussian Basis DFT Python Code for CPU and GPU Architectures.

Despite the robust ecosystem, ease of use, and flexibility offered by Python, most of the current popular quantum chemistry codes are still developed in Fortran, C, or C++, due to their speed advantage over Python. Furthermore, the tedious compilation process acts as a barrier for many aspiring beginners. PySCF and Psi...

Manas Sharma, Marek Sierka · 1 citation
Open access Jul 2026

Accelerating sustainable glass discovery: integrating molecular dynamics, machine learning, and robotic synthesis

The Simulation-Calibrated Active Learning Estimator (SCALE), a closed-loop framework uniting high-throughput molecular dynamics, machine learning, and robotic synthesis to bridge the gap between simulation and experiment, is introduced.

Felix Arendt, T. Waurischk, Stefan Reinsch et al. · 0 citations

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