Computational Chemistry

SELFIES: The Original Paper (Krenn et al. 2020)

A summary of the foundational 2020 paper that introduced SELFIES - the 100% robust molecular string representation …

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

Modern PyTorch Techniques for VAEs: A Hands-On Tutorial

A VAE tutorial using modern PyTorch: torch.distributions, BCEWithLogits, KL Warmup, and a hands-on guide to tuning the …

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 …