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Jakub Lála's Projects

alchemical-kernels icon alchemical-kernels

Pytorch implementation of Alchemical Kernels from Phys. Chem. Chem. Phys., 2018,20, 29661-29668

chemiscope icon chemiscope

An interactive structure/property explorer for materials and molecules

diffdock icon diffdock

Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking

hrubaanna.github.io icon hrubaanna.github.io

collection of thoughts of me and my peers - a friendly shot at a magazine published as a website

ivy icon ivy

The Unified Machine Learning Framework

lammps icon lammps

Public development project of the LAMMPS MD software package

langchain icon langchain

⚡ Building applications with LLMs through composability ⚡

latticednaorigami icon latticednaorigami

Simulation tools for lattice DNA origami models with domain-level resolution

md-neural-ode icon md-neural-ode

First two problems of my Master's Thesis on Coarse-Graining of Molecular Dynamics with Neural Ordinary Differential Equations

paper-qa icon paper-qa

LLM Chain for answering questions from documents with citations

pele icon pele

Python energy landscape explorer

publish-reposense icon publish-reposense

Use Travis-CI to automate RepoSense report generation and publish the generated report online to GitHub Pages

starpolymers icon starpolymers

Simulation tools for LAMMPS system generation and analysis for polyelectrolyte condensation

torchdiffeq icon torchdiffeq

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

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