DenoiseVAE: Learning Molecule-Adaptive Noise Distributions for Denoising-based 3D Molecular Pre-training
Liu et al.'s ICLR 2025 paper introducing DenoiseVAE, which learns adaptive, atom-specific noise for better molecular …...
Molecular Modeling
Notes on 3D molecular representations, conformer generation, and molecular modeling approaches.
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 …...
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 …...
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 …...
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 …...