Repository for MolFormer
☆409Sep 17, 2025Updated 11 months ago
Alternatives and similar repositories for molformer
Users that are interested in molformer are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- SELFormer: Molecular Representation Learning via SELFIES Language Models☆115May 6, 2026Updated 3 months ago
- Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.☆325Nov 4, 2023Updated 2 years ago
- Official Repository for the Uni-Mol Series Methods☆1,157May 29, 2025Updated last year
- bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.☆501Oct 27, 2024Updated last year
- BARTSmiles, generative masked language model for molecular representations☆35Jan 9, 2024Updated 2 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- GT4SD, an open-source library to accelerate hypothesis generation in the scientific discovery process.☆377Jul 31, 2026Updated last month
- Message Passing Neural Networks for Molecule Property Prediction☆2,442Aug 21, 2026Updated last week
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆862May 17, 2025Updated last year
- Code for Molformer (AAAI 2023)☆96Jun 14, 2025Updated last year
- Descriptor computation(chemistry) and (optional) storage for machine learning☆281Oct 26, 2024Updated last year
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆249Apr 13, 2023Updated 3 years ago
- [IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models☆544Jun 17, 2023Updated 3 years ago
- molfeat - the hub for all your molecular featurizers☆232May 27, 2025Updated last year
- A python package for chemical space visualization.☆155Aug 20, 2026Updated last week
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"☆136Jun 9, 2023Updated 3 years ago
- ☆293Feb 11, 2026Updated 6 months ago
- Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation☆328Jan 4, 2024Updated 2 years ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆249Apr 26, 2022Updated 4 years ago
- The graph-convolutional neural network for pka prediction☆102Jan 11, 2024Updated 2 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆219Feb 15, 2025Updated last year
- Code and data for the Nature Machine Intelligence paper "Knowledge graph-enhanced molecular contrastive learning with functional prompt".☆141Mar 18, 2024Updated 2 years ago
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,571May 2, 2025Updated last year
- ☆176Jul 15, 2023Updated 3 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Part of official implementation of "Natural language-informed learning of molecule graphs"☆19Jul 17, 2023Updated 3 years ago
- a molecular descriptor calculator☆479Feb 7, 2024Updated 2 years ago
- ☆150Jun 6, 2021Updated 5 years ago
- codes for KPGT (Knowledge-guided Pre-training of Graph Transformer)☆130Sep 17, 2024Updated last year
- [ICLR 2024] Domain-Agnostic Molecular Generation with Chemical Feedback☆195Dec 17, 2024Updated last year
- MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction (Bioinformatics)☆242Jul 15, 2022Updated 4 years ago
- ☆33May 30, 2023Updated 3 years ago
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆219Sep 20, 2022Updated 3 years ago
- A deep learning model for small molecule drug discovery and cheminformatics based on SMILES☆186Jun 20, 2023Updated 3 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- ☆29Mar 16, 2023Updated 3 years ago
- List of Molecular and Material design using Generative AI and Deep Learning☆951Updated this week
- Multi-modal Molecule Structure-text Model for Text-based Editing and Retrieval, Nat Mach Intell 2023 (https://www.nature.com/articles/s42…☆263Jun 27, 2025Updated last year
- scikit-learn classes for molecular vectorization using RDKit☆204Nov 2, 2025Updated 9 months ago
- A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.☆26Jun 23, 2022Updated 4 years ago
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆22Apr 21, 2024Updated 2 years ago
- A powerful and flexible machine learning platform for drug discovery☆1,587Aug 12, 2024Updated 2 years ago