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 …...

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
Comparison of 2D molecular graph versus 3D conformer ensemble showing latanoprost molecule in multiple conformations

GEOM Dataset: 3D Molecular Conformer Generation

Learn how GEOM transforms 2D molecular graphs into dynamic 3D conformer ensembles for molecular machine learning …

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 …...

Computational Chemistry

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 …...

Generative Modeling
Variational Autoencoder architecture diagram showing encoder, latent space, and decoder

Modern PyTorch Techniques for VAEs: A Tutorial

VAE tutorial using modern PyTorch: torch.distributions, optimization techniques, numerical stability, and implementation …

Computational Chemistry

IMG2SMI: Translating Molecular Structure Images to SMILES

Campos & Ji's method for converting 2D molecular images to SMILES strings using Transformers and SELFIES representation....

Generative Modeling
Wasserstein distance visualization showing Earth-Mover distance concept for GAN training

GAN Objective Functions: A Comprehensive Guide

Complete guide to GAN objective functions including WGAN, LSGAN, Fisher GAN, and more. Understand which loss function to …

Generative Modeling
Illustration of GAN training process showing adversarial competition between generator and discriminator

Understanding Generative Adversarial Networks (GANs)

Learn about GANs with intuitive explanations and mathematical foundations. Learn how adversarial networks generate …