On July 29, 2026, the Vanderbilt Board of Trust published online A “Declaration of First Principles,” and on August 3, 2026, the U.S. Department of Education released a “National Call to Action to …

Abstract. A long-standing goal in computational chemistry and materials science has been the development of general-purpose interatomic force fields that d

Amber is a package of programs for molecular dynamics simulations of proteins and nucleic acids

CHICAGO, IL — Professor David Alderman, a tenured faculty member in the Department of Molecular Biology at the University of Chicago, reportedly chuckled quietly to himself Tuesday while deleting an e...

AI4Science and Science4AI

breaking barriers with the computational microscope

Machine Learning Interatomic Potentials (MLIPs), trained with Quantum Mechanics data, can model potential energy surfaces for molecular systems with very high accuracy and extreme speedups compared to...

Atomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the worl

Hybrid machine-learning/molecular-mechanics (ML/MM) methods extend the classical QM/MM paradigm by replacing the quantum description with neural network interat

AQuaRef employs machine learning to refine protein structures from cryo-EM and X-ray data in Phenix. It achieves quantum-level precision, improving model geometry and fit to the data while reducing ov...

In this work, we introduce TorchANI 2.0, a significantly improved version of the free and open source TorchANI software package for training and evaluation of ANI (ANAKIN-ME) deep learning models. Tor...

The U.S. Department of Education recently sent MIT and eight other institutions a proposed “Compact for Academic Excellence in Higher Education," along with a letter asking that MIT review the document.

Contribute to mqcomplab/bblean development by creating an account on GitHub.

In this work we introduce TorchANI-Amber, an interface for routine molecular dy- namics simulations of biomolecular systems using ANI-style machine learning poten- tials. TochANI-Amber incorporates th...

Please fill out this form if you are a student that would like to come to the COMP Mentor Lunch on Tuesday August 19th at 12:30pm. You will hear back from us with confirmation of your attendance by en...

The Trump fascist regime has federalized the DC police, deployed the National Guard and the FBI to patrol DC streets, and threatened more military force to control and intimidate DC—while ICE continue...

Hybrid machine-learning/molecular-mechanics (ML/MM) methods extend the classical QM/MM paradigm by replacing the quantum desription with neural network interatomic potentials trained to reproduce accu...

In this work we introduce TorchANI 2.0, a significantly improved version of the free and open source TorchANI software package for training and evaluation of ANI (ANAKIN-ME) deep learning models. Torc...

My personal memories of my dear friend John F. Stanton (1961-2025)