Operator Forces For Coarse-Grained Molecular Dynamics

A repo for transferable sampling of molecular systems

A framework for training energy-based diffusion models for sampling and energy estimation.

Force aggregation code aimed at coarse-grained molecular dynamics

Inference code for scalable emulation of protein equilibrium ensembles with generative deep learning

Differentiable ODE solvers with full GPU support and O(1)-memory backpropagation.

A PyTorch library entirely dedicated to neural differential equations, implicit models and related numerical methods

Timewarp is a research project using deep learning to accelerate molecular dynamics simulation.

SchNetPack - Deep Neural Networks for Atomistic Systems

MKMTool ist a helper application I wrote for tinkering around with optimization of sale processes on magiccardmarket.eu and the idea of automisation of some tasks most people wouldn’t be able to ge…

Twilight Imperium IV Calculator

Calculate length (number of equivalent words) for APS manuscripts written with LaTeX

Pytorch implementations of Bayes By Backprop, MC Dropout, SGLD, the Local Reparametrization Trick, KF-Laplace, SG-HMC and more

🤗 Transformers: the model-definition framework for state-of-the-art machine learning models in text, vision, audio, and multimodal models, for both inference and training.

Google Research

Boltzmann Generators and Normalizing Flows in PyTorch

Paper list for equivariant neural network

Tensors and Dynamic neural networks in Python with strong GPU acceleration

Chrome extension to check the environmental costs for recipes on https://www.allrecipes.com/

Python library for analysis of time series data including dimensionality reduction, clustering, and Markov model estimation

code for "FFJORD: Free-form Continuous Dynamics for Scalable Reversible Generative Models".