IBM / molformerLinks
Repository for MolFormer
☆335Updated 3 months ago
Alternatives and similar repositories for molformer
Users that are interested in molformer are comparing it to the libraries listed below
Sorting:
- ☆264Updated 4 months ago
- SMILES Pair Encoding: A data-driven substructure representation of chemicals☆207Updated 2 years ago
- ☆160Updated 2 years ago
- Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation☆306Updated last year
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆332Updated last year
- Awesome papers related to generative molecular modeling and design.☆332Updated last month
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆188Updated 6 months ago
- ☆214Updated 11 months ago
- GEOM: Energy-annotated molecular conformations☆230Updated 3 years ago
- GearNet and Geometric Pretraining Methods for Protein Structure Representation Learning, ICLR'2023 (https://arxiv.org/abs/2203.06125)☆300Updated 2 months ago
- A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)☆213Updated 2 months ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆240Updated 2 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆266Updated 10 months ago
- A Euclidean diffusion model for structure-based drug design.☆445Updated 2 months ago
- Plausibility checks for generated molecule poses.☆313Updated 3 weeks ago
- Protein Ligand INteraction Dataset and Evaluation Resource☆242Updated 2 months ago
- Geometric Vector Perceptrons --- a rotation-equivariant GNN for learning from biomolecular structure☆291Updated 2 years ago
- List of molecules (small molecules, RNA, peptide, protein, enzymes, antibody, and PPIs) conformations and molecular dynamics (force fie…☆235Updated last week
- A single model for all your molecular design tasks☆142Updated this week
- bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.☆467Updated 10 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆194Updated last month
- Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.☆290Updated last year
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆552Updated last week
- Explainer for black box models that predict molecule properties☆336Updated 3 months ago
- Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…☆343Updated 2 years ago
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆201Updated 10 months ago
- Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Co…☆180Updated 3 years ago
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆513Updated 6 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆245Updated 3 months ago
- PocketGen (Nature Machine Intelligence 24): Generating Full-Atom Ligand-Binding Protein Pockets☆195Updated 4 months ago