NVIDIA / MegaMolBART
A deep learning model for small molecule drug discovery and cheminformatics based on SMILES
☆147Updated last year
Related projects ⓘ
Alternatives and complementary repositories for MegaMolBART
- Protein Ligand INteraction Dataset and Evaluation Resource☆161Updated this week
- ☆175Updated 2 months ago
- Official code repository for EquiFold: Protein Structure Prediction with a Novel Coarse-Grained Structure Representation☆118Updated last year
- PINDER: The Protein INteraction Dataset and Evaluation Resource☆92Updated this week
- Plausibility checks for generated molecule poses.☆222Updated 2 months ago
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆96Updated last month
- A single model for all your molecular design tasks☆86Updated last month
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆266Updated 6 months ago
- A script to run structural alerts using the RDKit and ChEMBL☆130Updated last year
- Diffusion-based all-atom protein generative model.☆163Updated 3 months ago
- Implementation of DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models in PyTorch (ICLR 2023 - MLDD Workshop)☆194Updated 10 months ago
- The MinHashed Atom Pair fingerprint of radius 2☆107Updated last year
- AbLang: A language model for antibodies☆127Updated last year
- A curated list of resources for machine learning for small-molecule drug discovery☆197Updated 11 months ago
- Simple package for fast molecular similarity searches☆112Updated this week
- DeeplyTough: Learning Structural Comparison of Protein Binding Sites☆156Updated last year
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆193Updated 5 months ago
- Joint embedding of protein sequence and structure with discrete and continuous compressions of protein folding model latent spaces. https…☆81Updated 3 weeks ago
- Deep generative models of 3D grids for structure-based drug discovery☆225Updated last year
- Trained caffe models☆81Updated last year
- Protein-ligand structure prediction☆202Updated 3 months ago
- A collection of tasks to probe the effectiveness of protein sequence representations in modeling aspects of protein design☆94Updated last month
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆180Updated this week
- active learning for accelerated high-throughput virtual screening☆163Updated 4 months ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆220Updated last year
- SELFormer: Molecular Representation Learning via SELFIES Language Models☆79Updated last month
- EquiDock: geometric deep learning for fast rigid 3D protein-protein docking☆232Updated last year
- Implementation of Chroma, generative models of protein using DDPM and GNNs, in Pytorch☆158Updated last year
- DeepMol: A Machine and Deep Learning Framework for Computational Chemistry☆113Updated 2 months ago
- Facilitates searching, screening, and organizing large chemical databases☆162Updated 8 months ago