dmamur / elembert

Related projects: ⓘ

• HUBioDataLab / SELFormer
  SELFormer: Molecular Representation Learning via SELFIES Language Models
  ☆71Updated last week
• valence-labs / mood-experiments
  Molecular Out-Of-Distribution
  ☆35Updated 7 months ago
• nobiastx / diffusion-conformer
  Diffusion-based molecule conformer generation
  ☆33Updated 4 months ago
• wenhao-gao / SynNet
  ☆81Updated last year
• suneelbvs / DiffDock
  Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"
  ☆24Updated last year
• ncats / ncats-adme
  The source code for ADME@NCATS application that hosts prediction models for ADME properties. Link to application: https://opendata.ncats.…
  ☆32Updated this week
• DrugBud-Suite / CADD_Vault
  ☆21Updated last week
• PaccMann / chemical_representation_learning_for_toxicity_prediction
  Chemical representation learning paper in Digital Discovery
  ☆54Updated 3 months ago
• HannesStark / FlowSite
  Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …
  ☆84Updated last month
• hogru / MolReactGen
  Auto-regressive causal language model for molecule (SMILES) and reaction template (SMARTS) generation based on the Hugging Face implement…
  ☆15Updated 3 months ago
• daenuprobst / molsetrep
  Molecular Set Representation Learning
  ☆39Updated 4 months ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆28Updated 6 months ago
• swansonk14 / chemfunc
  Useful functions for working with small molecules
  ☆37Updated 3 weeks ago
• ghiander / novana
  Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆34Updated 6 months ago
• cch1999 / posecheck
  Pose checks for 3D Structure-based Drug Design methods
  ☆69Updated 3 weeks ago
• jostorge / diffusion-hopping
  DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping
  ☆25Updated 11 months ago
• Hyunseung-Kim / molGCT
  ☆24Updated 8 months ago
• RMeli / gnina-torch
  🔥 PyTorch implementation of GNINA scoring function for molecular docking
  ☆56Updated last year
• HyunSeobKim / CHEM-BERT
  pre-training BERT with molecular data
  ☆42Updated 2 years ago
• HUBioDataLab / DrugGEN
  Official implementation of DrugGEN
  ☆48Updated last month
• meilerlab / MolKGNN
  MolKGNN is a deep learning model for predicting biological activity or molecular properties. It features in 1. SE(3)-invariance 2. confor…
  ☆17Updated last year
• vsomnath / graphretro
  Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)
  ☆45Updated last year
• datamol-io / medchem
  Molecular filtering for drug discovery.
  ☆49Updated 2 months ago
• keiradams / SQUID
  Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"
  ☆53Updated 7 months ago
• anton-bushuiev / PPIformer
  Learning to design protein-protein interactions with enhanced generalization (ICLR24)
  ☆43Updated last month
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆61Updated last year
• akensert / molgraph
  Graph neural networks for molecular machine learning. Implemented and compatible with TensorFlow and Keras.
  ☆47Updated 2 weeks ago
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆25Updated last month
• meyresearch / SILVR
  ☆33Updated 3 months ago
• AlgoMole / MolCRAFT
  Implementation for ICML 2024 paper "MolCRAFT: Structure-Based Drug Design in Continuous Parameter Space"
  ☆59Updated last month