Projects in Awesome Lists tagged with molecular-optimization
A curated list of projects in awesome lists tagged with molecular-optimization .
https://github.com/zjunlp/molgen
[ICLR 2024] Domain-Agnostic Molecular Generation with Chemical Feedback
generation huggingface iclr2024 language-model molecular-generation molecular-optimization molecule molgen multitask pre-trained-language-models pre-trained-model pre-training pytorch selfies targeted-molecular-generation
Last synced: 05 Apr 2025
https://github.com/MolecularAI/deep-molecular-optimization
Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer
molecular-optimization multi-property-optimization seq2seq transformer
Last synced: 09 May 2025
https://github.com/erwallace/neural-optimiser
Batched optimisation algorithms for neural network potential driven molecular dynamics.
molecular-dynamics molecular-optimization neural-network-potentials torch-geometric
Last synced: 03 Mar 2026
https://github.com/aspirincode/qrci
A Quantitative Ring Complexity Index for Profiling Ring Topology and Chemical Diversity
chemical-space molecular-design molecular-diversity molecular-optimization qrci ring ring-systems
Last synced: 13 Aug 2025
https://github.com/terra-quantum-public/tqchem
A Python library for efficient manipulation, conformer optimization, and molecular structure data.
computational-chemistry molecular-optimization python scientific smiles
Last synced: 01 Aug 2025
