MolecularAI /

Optimal Molecular Design

Small molecules · Dynamics · simulation
★
860
Updated
8w ago
Licence
Apache
Published
2024
Language
Python

Summary

De novo molecular design and optimization

Input and output

Details

Access
Code link found

The paper or list names a code repository. The repository itself was not opened.

Usage signal
★ 860 · Python

Last commit 2026-09-02

Published
2024

The year the source list gave; the exact date was not checked.

Identifiers
  • doi:10.26434/chemrxiv-2024-sr1v6

Same subject and task

More in Explore →

ACEsuit /MACE-OFF

Machine-learned interatomic potential

Small molecules · Dynamics · simulation

★ 1.4k · Updated 2d ago · MIT

Interactive molecular trajectory visualization widget

Small molecules · Dynamics · simulation

★ 927 · Updated 8mo ago · Licence unknown

aiqm /ANI-2x

Neural network interatomic potential training

Small molecules · Dynamics · simulation

★ 566 · Updated 3d ago · MIT

JuliaMolSim /Molly.jl

Molecular simulation in Julia

Small molecules · Dynamics · simulation

★ 493 · Updated 5w ago · MIT

Neural network interatomic potential training

Small molecules · Dynamics · simulation

★ 483 · Updated 10d ago · MIT

atomicarchitects /EquiformerV2

Equivariant transformer for atomistic graphs

Small molecules · Dynamics · simulation

★ 353 · Updated 6mo ago · MIT