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Rage Against The Machine
Practical integration of machine learning into ab initio calculations and workflows: Accelerating the SCF cycle via density matrix predictions
2025
Data-driven approaches offer great potential for accelerating ab initio electronic structure calculations of molecules and materials but their transferability is often limited due to the vast amount of data needed for training, including when addressing the n…
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Rage Against The Machine

American rock band

Rage Against the Machine (often abbreviated as RATM or shortened to Rage) was an American rock band formed in Los Angeles, California, in 1991. It consisted of vocalist Zack de la Rocha, bassist and backing vocalist Tim Commerford, guitarist Tom Morello, and drummer Brad Wilk. They melded heavy metal and rap music, punk rock and funk with anti-authoritarian, anti- capitalist, and revolutionary lyrics. As of 2010, they had sold over 16 million records worldwide. They were inducted into the Rock and Roll Hall of Fame in 2023.

Rage Against the Machine released their self-titled debut album in 1992 to acclaim; in 2003, Rolling Stone ranked it number 368 on its list of the 500 greatest albums of all time.

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Practical integration of machine learning into ab initio calculations and workflows: Accelerating the SCF cycle via density matrix predictions
2025
Data-driven approaches offer great potential for accelerating ab initio electronic structure calculations of molecules and materials but their transferability is often limited due to the vast amount of data needed for training, including when addressing the need to fine-tune universal models for each specific system to be studied. Here, we demonstrate how contributions from system-specific electronic structure machine learning (ESML) models may be combined (“stitched”) to deliver density matrices of entire systems…
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