Energy Chemistry Carbon-based molecular properties efficiently predicted by deep learning-based quantum chemical simulation with large language models. May 10, 2024
Biology | Chemistry Searching low-energy conformers of neutral and protonated di-, tri-, and tetra-glycine using first-principles accuracy assisted by the use of neural network potentials. March 26, 2024
Molecular Research | Quantum Chemistry Overcoming the barrier of orbital-free density functional theory for molecular systems using deep learning. March 12, 2024
Biochemistry | Oncology | Pharmacology Deciphering the Lexicon of Protein Targets: A Review on Multifaceted Drug Discovery in the Era of Artificial Intelligence. March 11, 2024
Chemistry | Material Science Estimating the phase diagrams of deep eutectic solvents within an extensive chemical space. February 12, 2024
Quantum Chemistry Employing neural density functionals to generate potential energy surfaces. February 10, 2024
Chemistry | Spectroscopy A deep learning model for predicting selected organic molecular spectra. January 4, 2024
Chemistry | Materials Science Unlocking the Potential: Predicting Redox Behavior of Organic Molecules, from Linear Fits to Neural Networks. July 18, 2023
Drug Development | Pharmaceutical research Exploring the Advantages of Quantum Generative Adversarial Networks in Generative Chemistry. May 12, 2023
Chemistry | Materials Science | Physics Computational design of magnetic molecules and their environment using quantum chemistry, machine learning and multiscale simulations. April 28, 2023
Chemistry | Materials Science Informing geometric deep learning with electronic interactions to accelerate quantum chemistry. July 28, 2022