Accurate Protein-Ligand Binding Free Energy Estimation by Applying QM/MM Calculations on Multi-Conformers Predicted from a Classical Mining Minima Approach
Decoupled peak property learning for efficient and interpretable ECD spectra prediction
Doping Position Estimation for FeRh-based alloys
Ab initio intermolecular interactions mediate thermochemically real-fluid effects that affect system reactivity
DPA-2: Towards a universal large atomic model for molecular and materials simulation
Rational Electrolytes Design for Li-Metal Batteries Operated Under Extreme Conditions: A Combined DFT, COSMO-RS, and Machine Learning Study
CO2 capture using boron, nitrogen, and phosphorus-doped C20 in the present electric field: A DFT study
The Area-law of Molecular Entropy: Moving Beyond Harmonic Approximation
Establishing C-C electro-coupling mechanism via big data analyses of reaction networks
Interpolating many-body wave functions for accelerated molecular dynamics on near-exact electronic surfaces