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Physical formula enhanced multi-task learning for pharmacokinetics prediction
Overall, our work illustrates the benefits and potential of using PEMAL in AIDD and other scenarios with data scarcity and noise.
ChemLLM: A Chemical Large Language Model
However, the community lacks an LLM specifically designed for chemistry.
Transferable E(3) equivariant parameterization for Hamiltonian of molecules and solids
Using the message-passing mechanism in machine learning (ML) instead of self-consistent iterations to directly build the mapping from structures to electronic Hamiltonian matrices will greatly improve the efficiency of density functional theory (DFT) calculations.
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