NVIDIA / MegaMolBART
A deep learning model for small molecule drug discovery and cheminformatics based on SMILES
☆166Updated last year
Alternatives and similar repositories for MegaMolBART
Users that are interested in MegaMolBART are comparing it to the libraries listed below
Sorting:
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆290Updated last year
- ☆158Updated last year
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆182Updated this week
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆176Updated 3 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆148Updated 2 years ago
- Deep generative models of 3D grids for structure-based drug discovery☆231Updated 2 years ago
- ☆200Updated 8 months ago
- Protein Ligand INteraction Dataset and Evaluation Resource☆219Updated last month
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆156Updated 7 months ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆181Updated 2 months ago
- A single model for all your molecular design tasks☆117Updated 5 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆231Updated last week
- Facilitates searching, screening, and organizing large chemical databases☆167Updated last year
- active learning for accelerated high-throughput virtual screening☆182Updated 10 months ago
- Plausibility checks for generated molecule poses.☆278Updated this week
- Baselines models for GuacaMol benchmarks☆138Updated last year
- Moleculenet.ai Datasets And Splits☆98Updated 4 years ago
- The MinHashed Atom Pair fingerprint of radius 2☆114Updated 2 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆410Updated this week
- SELFormer: Molecular Representation Learning via SELFIES Language Models☆90Updated 5 months ago
- Simple package for fast molecular similarity searches☆130Updated 2 weeks ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆234Updated 2 years ago
- ☆135Updated 3 years ago
- Official code repository for EquiFold: Protein Structure Prediction with a Novel Coarse-Grained Structure Representation☆121Updated 2 years ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆307Updated 2 months ago
- Official repository for the Deep Docking protocol☆119Updated last year
- ChEMBL database structure pipelines☆202Updated 8 months ago
- Explainer for black box models that predict molecule properties☆330Updated this week
- PINDER: The Protein INteraction Dataset and Evaluation Resource☆118Updated 5 months ago
- DeepMol: A Machine and Deep Learning Framework for Computational Chemistry☆148Updated last week