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 …...
Liu et al.'s ICLR 2025 paper introducing DenoiseVAE, which learns adaptive, atom-specific noise for better molecular …...
Lu et al. introduce SpaceFormer, a Transformer that models entire 3D molecular space—not just atoms—for superior …...
Luo et al. introduce SPHNet, using adaptive sparsity to dramatically improve SE(3)-equivariant Hamiltonian prediction …...
Fu et al. propose energy conservation as a key MLIP diagnostic and introduce eSEN, bridging test accuracy and real …...
Bigi et al. critique non-conservative force models in ML potentials, showing their simulation failures and proposing …...
Daw and Baskes's foundational 1984 paper introducing the Embedded-Atom Method (EAM), a many-body potential for metal …...
Torrie and Valleau's 1977 paper introducing Umbrella Sampling, an importance sampling technique for Monte Carlo …...
Dai et al.'s NeurIPS 2021 paper introducing Noise Contrastive Priors (NCPs) to address VAE's 'prior hole' problem with …...
Lennard-Jones's 1932 foundational paper introducing potential energy surface models to unify physical and chemical …...
Weiler et al.'s NeurIPS 2018 paper introducing SE(3)-equivariant CNNs for volumetric data using group theory and …...