Generative Modeling
Diagram comparing standard stochastic sampling (gradient blocked) vs the reparameterization trick (gradient flows)

Auto-Encoding Variational Bayes (VAE Paper Summary)

Summary of Kingma & Welling's foundational VAE paper introducing the reparameterization trick and variational …...

Generative Modeling
Flowchart comparing VAE and IWAE computation showing the key difference in where averaging occurs relative to the log operation

Importance Weighted Autoencoders (IWAE Paper Summary)

Summary of Burda, Grosse & Salakhutdinov's ICLR 2016 paper introducing Importance Weighted Autoencoders for tighter …...

Generative Modeling
MNIST digit samples generated from a Variational Autoencoder latent space

Importance Weighted Autoencoders: Beyond the Standard VAE

Learn the crucial difference between multi-sample VAEs and Importance Weighted Autoencoders (IWAEs). Explore how …

Computational Chemistry
Protein folding energy landscape funnel showing high-energy unfolded states converging to the native state

How to Fold Graciously: The Levinthal Paradox

A perspective paper defining the Grand Challenge of protein folding: distinguishing kinetic pathways from thermodynamic …...

Computational Chemistry
Müller-Brown Potential Energy Surface showing the three minima and two saddle points

Müller-Brown Potential

The Müller-Brown potential: a classic two-dimensional analytical benchmark for testing optimization algorithms, reaction …...

Computational Chemistry
Müller-Brown Potential Energy Surface showing the three minima and two saddle points

High-Performance Müller-Brown Potential: A PyTorch Testbed for Machine Learning and Molecular Dynamics

High-performance, GPU-accelerated PyTorch framework for the Müller-Brown potential, featuring JIT compilation, …...

Computational Chemistry
Müller-Brown Potential Energy Surface showing the three minima and two saddle points

Implementing the Müller-Brown Potential in PyTorch

Guide to implementing the Müller-Brown potential in PyTorch, comparing analytical vs automatic differentiation with …

Computational Chemistry

Müller-Brown Basin MA: Langevin Dynamics Simulation

Langevin dynamics simulation showing particle motion in the deep reactant minimum (Basin MA) of the Müller-Brown …

Computational Chemistry

Müller-Brown Basin MB: Langevin Dynamics Simulation

Langevin dynamics simulation showing particle motion in the product minimum (Basin MB) of the Müller-Brown potential …

Computational Chemistry

Müller-Brown Transition: Langevin Dynamics Simulation

Extended Langevin dynamics simulation showing particle transitions between different basins of the Müller-Brown …

Generative Modeling
Visualization of the VAE prior hole problem showing a ring-shaped aggregate posterior with an empty center where the Gaussian prior has highest density

A Contrastive Learning Approach for Training Variational Autoencoder Priors

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

Natural Language Processing
Huffman Tree visualization for the input 'beep boop beer!' showing internal nodes with frequency counts and leaf nodes with characters

Vectorizing the Tree: High-Performance Word2Vec in Pure PyTorch

A production-grade implementation of Hierarchical Softmax and Negative Sampling, featuring vectorized tree traversals, …...