Computational Chemistry

Beyond Atoms: Enhancing Molecular Pretrained Representations with 3D Space Modeling

Lu et al. introduce SpaceFormer, a Transformer that models entire 3D molecular space—not just atoms—for superior …...

Computational Chemistry

Efficient and Scalable Density Functional Theory Hamiltonian Prediction through Adaptive Sparsity

Luo et al. introduce SPHNet, using adaptive sparsity to dramatically improve SE(3)-equivariant Hamiltonian prediction …...

Computational Chemistry

Learning Smooth and Expressive Interatomic Potentials for Physical Property Prediction

Fu et al. propose energy conservation as a key MLIP diagnostic and introduce eSEN, bridging test accuracy and real …...

Computational Chemistry

The Dark Side of the Forces: Assessing Non-Conservative Force Models for Atomistic Machine Learning

Bigi et al. critique non-conservative force models in ML potentials, showing their simulation failures and proposing …...