This method outperformed other machine-learning approaches on both small and large datasets, and was able to accurately predict molecular properties and generate viable molecules when given a ...

Molecular machine learning (ML) underpins critical workflows in drug discovery, material science, and catalyst optimization by rapidly predicting molecular interactions and properties. For ...

KALAMAZOO, Mich.—Western Michigan University doctoral student Andrew Messecar received an Outstanding Student Poster Award at the 37th North American Molecular Beam Epitaxy Conference (NAMBE 2023) ...

By pairing two machine learning models, one to gather data and one to analyze it, researchers can circumvent limitations of the technology without sacrificing accuracy.

Fortunately, machine learning and artificial intelligence (AI) once again can help push progress forward by predicting the rate or selectivity of a given reaction.

Microsoft’s efforts have some echoes of forays into DFT by Google DeepMind, which released a machine learning functional (Science 2021, DOI: 10.1126/science.abj6511) to significant fanfare ...

Machine learning and supercomputer simulations help researchers to predict interactions between gold nanoparticles and blood proteins. ScienceDaily . Retrieved July 12, 2025 from www.sciencedaily ...

An article published in the Annual Review of Materials Research states that ML is being extensively utilized for predicting the properties of new ... has significantly influenced Molecular Science and ...