Sort   by:  
 Page size 
UnknownHigh-throughput electronic property prediction of cyclic molecules with 3D-enhanced machine learning.
Not available
S-EPMC12502961 | biostudies-literature
UnknownPrediction of protein pK a with representation learning.
Not available
S-EPMC8864681 | biostudies-literature
UnknownANI-1: an extensible neural network potential with DFT accuracy at force field computational cost.
Not available
S-EPMC5414547 | biostudies-literature
UnknownThe challenge of balancing model sensitivity and robustness in predicting yields: a benchmarking study of amide coupling reactions.
Not available
S-EPMC10566507 | biostudies-literature
UnknownΔ2 machine learning for reaction property prediction.
Not available
S-EPMC10686042 | biostudies-literature
UnknownTeaching a neural network to attach and detach electrons from molecules.
Not available
S-EPMC8357920 | biostudies-literature
UnknownThe ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for molecules.
Not available
S-EPMC7195467 | biostudies-literature
UnknownApproaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning.
Not available
S-EPMC6602931 | biostudies-literature
UnknownGenerative and reinforcement learning approaches for the automated de novo design of bioactive compounds.
Not available
S-EPMC9814657 | biostudies-literature
UnknownAQuaRef: machine learning accelerated quantum refinement of protein structures.
Not available
S-EPMC12534518 | biostudies-literature
Sort   by:  
 Page size