Jakub Lála's repositories
smoltalk-legacy
Natural language interface with 3dmol web app
alchemical-kernels
Pytorch implementation of Alchemical Kernels from Phys. Chem. Chem. Phys., 2018,20, 29661-29668
coarsegrained-md-neural-ode
Thesis repository on neural ordinary differential equations used for coarse-graining molecular dynamics
LatticeDNAOrigami
Simulation tools for lattice DNA origami models with domain-level resolution
md-neural-ode
First two problems of my Master's Thesis on Coarse-Graining of Molecular Dynamics with Neural Ordinary Differential Equations
art-generator
Create art collaboratively with AI
chemiscope
An interactive structure/property explorer for materials and molecules
diffdock
Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
hrubaanna.github.io
collection of thoughts of me and my peers - a friendly shot at a magazine published as a website
ivy
The Unified Machine Learning Framework
langchain
⚡ Building applications with LLMs through composability ⚡
paper-qa
LLM Chain for answering questions from documents with citations
pele
Python energy landscape explorer
starpolymers
Simulation tools for LAMMPS system generation and analysis for polyelectrolyte condensation
torchdiffeq
Differentiable ODE solvers with full GPU support and O(1)-memory backpropagation.