Computational Chemistry

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 …...

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 …...

Computational Chemistry

Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals

Daw and Baskes's foundational 1984 paper introducing the Embedded-Atom Method (EAM), a many-body potential for metal …...

Computational Chemistry

Nonphysical Sampling Distributions in Monte Carlo Free-Energy Estimation: Umbrella Sampling

Torrie and Valleau's 1977 paper introducing Umbrella Sampling, an importance sampling technique for Monte Carlo …...

Generative Modeling

A Contrastive Learning Approach for Training Variational Autoencoder Priors

Dai et al.'s NeurIPS 2021 paper introducing Noise Contrastive Priors (NCPs) to address VAE's 'prior hole' problem with …...

Computational Chemistry

Processes of Adsorption and Diffusion on Solid Surfaces

Lennard-Jones's 1932 foundational paper introducing potential energy surface models to unify physical and chemical …...

Deep Learning

3D Steerable CNNs: Learning Rotationally Equivariant Features in Volumetric Data

Weiler et al.'s NeurIPS 2018 paper introducing SE(3)-equivariant CNNs for volumetric data using group theory and …...