molecule-generation

There are 5 repositories under molecule-generation topic.

microsoft / molecule-generation
Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation
deep-learning graph-neural-networks generative-model molecule-generation
Language:Python 242
MolecularAI / REINVENT4
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
ai cheminformatics chemistry denovo-design generative-ai ml molecule-generation astrazeneca deep-learning neural-networks reinforcement-learning transfer-learning drug-design drug-discovery
Language:Python 234
maabuu / posebusters
Plausibility checks for generated molecule poses.
docking molecule-generation rdkit testing
Language:Python 174
MinkaiXu / GeoLDM
Geometric Latent Diffusion Models for 3D Molecule Generation
deep-generative-model diffusion-models drug-discovery geometric-deep-learning icml-2023 molecule molecule-generation
Language:Python 167
harryjo97 / GDSS
Official Code Repository for the paper "Score-based Generative Modeling of Graphs via the System of Stochastic Differential Equations" (ICML 2022)
diffusion-models graph-generation molecule-generation score-based-generative-modeling stochastic-differential-equations
Language:Python 132
blazerye / DrugAssist
DrugAssist: A Large Language Model for Molecule Optimization
ai-for-science drug-discovery instruction-datasets instruction-tuning large-language-models molecule-generation molecule-optimization
Language:Python 122
gmh14 / data_efficient_grammar
[ICLR 2022] Data-Efficient Graph Grammar Learning for Molecular Generation
grammar-learning molecule-generation graph-learning efficient-deep-learning graph-neural-networks formal-languages symbolic-representation
Language:Jupyter Notebook 91
undeadpixel / reinvent-randomized
Recurrent Neural Network using randomized SMILES strings to generate molecules
recurrent-neural-networks molecule-generation generative-models machine-learning drug-discovery
Language:Python 85
futianfan / reinforced-genetic-algorithm
Structure-based Drug Design; Reinforcement Learning and Genetic Algorithm
drug-design drug-discovery genetic-algorithm molecule-generation reinforcement-learning
Language:Python 59
phlippe / CategoricalNF
Official repository for "Categorical Normalizing Flows via Continuous Transformations"
normalizing-flows molecule-generation graph-generation
Language:Python 55
cch1999 / posecheck
Pose checks for 3D Structure-based Drug Design methods
docking drug-design generative-model molecule-generation
Language:Python 54
pengxingang / MolDiff
MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation
ai4science diffusion-models molecule-generation
Language:Python 31
NREL / rlmolecule
A reinforcement learning library for material and molecule optimization
reinforcement-learning molecule-generation
Language:Python 27
futianfan / MIMOSA
MIMOSA: Multi-constraint Molecule Sampling for Molecule Optimization (AAAI 21')
molecule-generation drug-discovery denovo-design small-molecules pretrained-models graph-neural-net
Language:Python 24
SeonghwanSeo / BBAR
Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)
drug-discovery generative-model graph-neural-networks molecule-generation
Language:Jupyter Notebook 24
boun-tabi / biochemical-lms-for-drug-design
Code for the paper "Exploiting Pretrained Biochemical Language Models for Targeted Drug Design", to appear in Bioinformatics, Proceedings of ECCB2022.
cheminformatics denovo-design molecule-generation pretrained-language-models
Language:Jupyter Notebook 17
Lleyton-Ariton / molecule-generation
Molecular SMILE generation with recurrent neural networks
machine-learning pytorch molecule-generation computational-chemistry coronavirus
Language:Python 17
HyTruongSon / MGVAE
Multiresolution Equivariant Graph Variational Autoencoder (MGVAE) https://arxiv.org/abs/2106.00967
density-functional-theory graph-neural-networks molecule-generation variational-autoencoder
Language:Python 16
futianfan / CORE
CORE: Automatic Molecule Optimization using Copy & Refine Strategy (AAAI 2020)
drug-design drug-discovery molecule molecule-generation
Language:Python 15
liugangcode / data_centric_transfer
[NeurIPS'23] Source code of "Data-Centric Learning from Unlabeled Graphs with Diffusion Model": A data-centric transfer learning framework with diffusion model on graphs.
graph-learning graph-neural-networks molecular-graph-learning molecule-generation molecule-property-prediction knowledge-transfer
Language:Python 14
CRIPAC-DIG / tgm-dlm
Code for AAAI24 paper Text-Guided Molecule Generation with Diffusion Language Model
diffusion-models language-model molecule-generation text-guided-generation
Language:Python 13
paccmann_chemistry
PaccMann / paccmann_chemistry
Generative models of chemical data for PaccMann^RL
deep-learning vae drug-discovery molecule-generation generative-model
Language:Python 13
leonardopicchiami / molecular_synthesis_and_reconstruction
Deep Learning And Applied Artificial Intelligence Project 2019/2020 - Molecular Synthesis & Reconstruction
molecular-generation synthesis reconstruction machine-learning deep-learning deep-generative-model molecules vae vae-pytorch pytorch python colab molecule-generation
Language:Jupyter Notebook 12
RobertCsordas / molecule_gen
Implementation of "Learning Deep Generative Models"
graph-generation pytorch neural-network machine-learning molecule-generation
Language:Python 12
YangLing0818 / IPDiff
[ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models
3d-molecules-models diffusion-models molecule-generation
Language:Python 12
drigoni / ConditionalCGVAE
Conditional Constrained Graph Variational Autoencoders (CCGVAE) for Molecule Design
molecule-generation variational-autoencoder deep-learning histogram valence
Language:Python 11
ai-med / almgig
Adversarial Learned Molecular Graph Inference and Generation
molecule-generation generative-adversarial-network graph-convolutional-networks chemistry tensorflow deep-learning
Language:Python 8
paccmann_generator
PaccMann / paccmann_generator
Generative models for transcriptomic-driven or protein-driven molecular design (PaccMann^RL).
deep-reinforcement-learning generative-model vae molecule-generation drug-discovery
Language:Python 8
drigoni / RGCVAE
RGCVAE: Relational Graph Conditioned Variational Autoencoder for Molecule Design
molecule-generation deep-learning variational-autoencoder histogram valence graph-isomorphism-network efficient
Language:Python 6
AdrienC21 / CCSD
Combinatorial Complex Score-based Diffusion model using stochastic differential equations
combinatorial-complex diffusion-models graph molecule score-based-generative-modeling topological-deep-learning topology artificial-intelligence ccsd deep-learning diffusion graph-neural-networks higher-order-models machine-learning molecule-generation python score-based-generative-models tdl topological-data-analysis topological-neural-networks
Language:Python 4
drigoni / ComparisonsDGM
Comparisons of Drug Generation Models
molecule-generation molecules analyzes deep-learning variational-autoencoder generative-adversarial-networks
Language:Python 3
futianfan / MOLER
MOLER: Incorporate Molecule-Level Reward to Enhance Deep Generative Model for Molecule Optimization
molecule molecule-generation drug-dis
2
HySonLab / MGVAE
Higher-order permutation-equivariant graph variational autoencoder to generate molecules in multiresolution manner. https://iopscience.iop.org/article/10.1088/2632-2153/acc0d8
generative-ai graph-neural-networks molecule-generation variational-autoencoder
Language:Python 2
Ankit-Kumar-Saini / Machine-Learning-Lab-Plaksha
Programming assignments covering fundamentals of machine learning and deep learning. These were completed as part of the Plaksha Tech Leaders Fellowship program.
machine-learning deep-learning variational-autoencoder gpt-2-text-generation transfer-learning tensorflow2 molecule-generation face-generation scikit-learn pandas numpy opencv image-classification scikit-learn-pipelines ensemble-models dcgan loss-functions python3 grid-search-cv
Language:Jupyter Notebook 1
quantori / structure-seer
The implementation, training and evaluation of a Structure Seer machine learning model designed for reconstruction of adjacency of a molecular graph from the labelling of its nodes.
cheminformatics graph machine-learning ml molecule graph-convolutional-network molecular-graph molecular-graph-learning molecule-generation nmr-data nmr-spectroscopy
Language:Python 1
raulorteg / hts_funnel
Hierarchical generative and regressive machine learning for next generation materials screening
autonomous-material-discovery deep-generative-model generative-model molecule-generation surrogate-modelling
Language:Python 1