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 …...
Deep-Learning
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 …...
GEOM Dataset: 3D Molecular Conformer Generation
Learn how GEOM transforms 2D molecular graphs into dynamic 3D conformer ensembles for molecular machine 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 …...
Invalid SMILES are Beneficial Rather than Detrimental to Chemical Language Models
Skinnider's 2024 Nature Machine Intelligence paper demonstrates that the ability to generate invalid SMILES is actually …...
Modern PyTorch Techniques for VAEs: A Tutorial
VAE tutorial using modern PyTorch: torch.distributions, optimization techniques, numerical stability, and implementation …
IMG2SMI: Translating Molecular Structure Images to SMILES
Campos & Ji's method for converting 2D molecular images to SMILES strings using Transformers and SELFIES representation....
GAN Objective Functions: A Comprehensive Guide
Complete guide to GAN objective functions including WGAN, LSGAN, Fisher GAN, and more. Understand which loss function to …
Understanding Generative Adversarial Networks (GANs)
Learn about GANs with intuitive explanations and mathematical foundations. Learn how adversarial networks generate …