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Chemical Engineering | Computational Chemistry Adaptive Force Field Parameter Optimization for Expanding Reaction Simulations within Wide-Ranged Temperature. March 19, 2024
Chemistry Molecular Geometry Impact on Deep Learning Predictions of Inverted Singlet-Triplet Gaps. March 14, 2024
Chemistry | Quantum Chemistry Nuclear Quantum Effects in Hydroxide Hydrate Along the H-Bond Bifurcation Pathway. February 23, 2024
Chemical Engineering | Machine Learning Scientific Deep Machine Learning Concepts for the Prediction of Concentration Profiles and Chemical Reaction Kinetics: Consideration of Reaction Conditions. January 25, 2024
Chemistry | Materials Science Predicting Two-Photon Absorption Spectra of Octupolar Molecules: A Deep-Learning Approach Based Exclusively on Molecular Structures. January 8, 2024
Chemistry Parametrically Managed Activation Function for Fitting a Neural Network Potential with Physical Behavior Enforced by a Low-Dimensional Potential. June 12, 2023
Biology | Materials Science Rapid, Accurate Classification of Single Emitters in Various Conditions and Environments for Blinking-Based Multiplexing. April 6, 2023
Astrochemistry | Chemistry | Combustion Chemistry Barrier Height Prediction by Machine Learning Correction of Semiempirical Calculations. March 6, 2023
Other Collective Proton Transfers in Cyclic Water-Ammonia Tetramers: A Path Integral Machine-Learning Study. February 16, 2023
Chemistry | Machine Learning | Quantum Mechanics DeePKS + ABACUS as a Bridge between Expensive Quantum Mechanical Models and Machine Learning Potentials. December 1, 2022
Biochemistry | Biomolecular Modeling | Chemistry Temporally Coherent Backmapping of Molecular Trajectories From Coarse-Grained to Atomistic Resolution. November 23, 2022