gmum / huggingmolecules
☆123Updated last year
Alternatives and similar repositories for huggingmolecules:
Users that are interested in huggingmolecules are comparing it to the libraries listed below
- Baselines models for GuacaMol benchmarks☆138Updated last year
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆125Updated 8 months ago
- ☆158Updated last year
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆77Updated last year
- ☆166Updated 3 years ago
- Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)☆77Updated 11 months ago
- ☆68Updated 2 years ago
- Collection of data sets of molecules for a validation of properties inference☆102Updated 6 years ago
- Trained caffe models☆89Updated last year
- Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.☆70Updated last year
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆108Updated last year
- 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
- DeepSMILES - A variant of SMILES for use in machine-learning☆137Updated 3 years ago
- GEOM: Energy-annotated molecular conformations☆221Updated 3 years ago
- ☆60Updated last year
- Code for "Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits"☆61Updated 2 years ago
- ☆135Updated 3 years ago
- ☆87Updated 2 years ago
- Pose checks for 3D Structure-based Drug Design methods☆80Updated 6 months ago
- Predicting Organic Reactivity with LocalTransform☆46Updated last month
- MoleculeNet benchmark dataset & MolMapNet dataset☆64Updated 3 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆80Updated 5 years ago
- generative model for drug discovery☆59Updated last year
- FS-Mol is A Few-Shot Learning Dataset of Molecules, containing molecular compounds with measurements of activity against a variety of pr…☆164Updated 2 years ago
- ☆71Updated 2 years ago
- The official codebase of the paper "Chemical language modeling with structured state space sequence models"☆77Updated 9 months ago
- Auto3D generates low-energy conformers from SMILES/SDF☆168Updated last month
- Official implementation of pre-training via denoising for TorchMD-NET☆91Updated 2 years ago
- Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.☆168Updated last year