151 skills found · Page 1 of 6
AspirinCode / Papers For Molecular Design Using DLList of Molecular and Material design using Generative AI and Deep Learning
MolecularAI / REINVENT4AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
MolecularAI / GraphINVENTGraph neural networks for molecular design.
igashov / DiffLinkerDiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design
cryos / AvogadroAvogadro 1 is not under active development, the repository was archived in September 2021. Development of Avogadro 2 is being done at https://github.com/openchemistry/avogadrolibs. Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
amorehead / Awesome Molecular GenerationAwesome papers related to generative molecular modeling and design.
MarcusOlivecrona / REINVENTMolecular De Novo design using Recurrent Neural Networks and Reinforcement Learning
liugangcode / Torch Moleculetorch-molecule is a deep learning package for molecular discovery, designed with an sklearn-style interface for property prediction, inverse design and representation learning.
lukasturcani / StkA Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
OpenChemistry / AvogadroappAvogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
MorganCThomas / MolScoreAn automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular design
choderalab / PersesExperiments with expanded ensembles to explore chemical space
datamol-io / SafeA single model for all your molecular design tasks
Autodesk / Molecular Design ToolkitNotebook-integrated tools for molecular simulation and visualization
TinkerTools / TinkerTinker: Software Tools for Molecular Design
bytedance / BambooBAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simulations.
MolecularAI / DockStreamDockStream: A Docking Wrapper to Enhance De Novo Molecular Design
pineappleK / ED2MolElectron-density-informed effective and reliable de novo molecular design and optimization with ED2Mol
gncs / MolgymReinforcement Learning for Molecular Design Guided by Quantum Mechanics
mqcomplab / BbleanBitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries
