The AlphaFold 3 competitor from MIT predicts molecular binding affinity at unprecedented speed and accuracy, offering a powerful open-source tool for commercial drug discovery.

More information: Daniil A. Boiko et al, Advancing molecular machine learning representations with stereoelectronics-infused molecular graphs, Nature Machine Intelligence (2025).

A single atom has performed the first full quantum simulations of how certain molecules react to light. The researchers who carried out the feat say that their minimalistic approach could ...

The cloud, named Eos, is chock-full of molecular hydrogen and possibly rife with star-forming potential in the future. Listen to this article · 5:15 min Learn more ...

The molecular cloud’s proximity to Earth provides a unique opportunity to study how solar systems form, Burkhart said. “Our discovery of Eos is exciting because we can now directly measure how ...

For this work, the scientists employed a different approach. "This is the first-ever molecular cloud discovered by looking for far ultraviolet emission of molecular hydrogen directly," Burkhart said.

This work is published in Light: Science & Applications. ESIN leverages the principles of frontier molecular orbitals (FMOs) to enhance the model's predictive accuracy and interpretability.

Background: BESPOKE CRC, a multicenter, prospective, observational study investigated the clinical utility of ctDNA for detecting MRD-based early recurrence in pts with surgically resected CRC. The ...

When importing .chk files into the software, the Orbitals toolbar fails to open automatically, which is a critical feature for visualizing molecular orbitals. As a result, the molecular orbitals are ...

Chemists in Canada have uncovered a surprising conformational effect using cyclopropane that provides a way to influence the position of substituents on six-membered rings. Here groups favour the ...

"Molecular level changes translate to big efficiency gains for organic solar cells." ScienceDaily. ScienceDaily, 10 September 2024. <www.sciencedaily.com / releases / 2024 / 09 / 240910121050.htm>.