AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
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Updated
Apr 27, 2024 - Python
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation
Geometric Latent Diffusion Models for 3D Molecule Generation
Recurrent Neural Network using randomized SMILES strings to generate molecules
[ICLR 2022] Data-Efficient Graph Grammar Learning for Molecular Generation
Official Code Repository for the paper "Score-based Generative Modeling of Graphs via the System of Stochastic Differential Equations" (ICML 2022)
Structure-based Drug Design; Reinforcement Learning and Genetic Algorithm
Plausibility checks for generated molecule poses.
Official repository for "Categorical Normalizing Flows via Continuous Transformations"
DrugAssist: A Large Language Model for Molecule Optimization
MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation
A reinforcement learning library for material and molecule optimization
Generative models of chemical data for PaccMann^RL
Molecular SMILE generation with recurrent neural networks
Generative models for transcriptomic-driven or protein-driven molecular design (PaccMann^RL).
Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)
Pose checks for 3D Structure-based Drug Design methods
MIMOSA: Multi-constraint Molecule Sampling for Molecule Optimization (AAAI 21')
Code for AAAI24 paper Text-Guided Molecule Generation with Diffusion Language Model
CORE: Automatic Molecule Optimization using Copy & Refine Strategy (AAAI 2020)
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