Fine-tuning of ChemBERTA LLMs to predict molecules' HIV inhibition replication.
☆35Sep 15, 2023Updated 3 years ago
Alternatives and similar repositories for LLM_Fine_Tuning_Molecular_Properties
Users that are interested in LLM_Fine_Tuning_Molecular_Properties are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Apply fine-tuning and transfer learning for regression to ChemBERTa, a BERT-like model applied to chemical SMILES data.☆19Jan 12, 2024Updated 2 years ago
- Demonstrator for the effectiveness of transformer models, specifically the newly released ChemBERTa-2, in predicting physical-chemical pr…☆16Mar 1, 2026Updated 8 months ago
- bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.☆503Oct 27, 2024Updated 2 years ago
- Lightweight toolkit for de novo molecular generation: SMILES & SELFIES tokenizers, CharRNN / MolGPT / VAE models, training, sampling, and…☆16Jul 11, 2026Updated 3 months ago
- Enhanced Thompson Sampling☆12Apr 14, 2025Updated last year
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- MMGX: Multiple Molecular Graph eXplainable Discovery☆22Apr 28, 2026Updated 6 months ago
- Drug-Target Interactive Prediction Model using ChemBERTa and ProtBert☆16Oct 21, 2024Updated 2 years ago
- The repository for the generative pretrained model on polymer generation☆23Mar 20, 2026Updated 7 months ago
- Code for the paper: Graph Neural Networks for Predicting Chemical Reaction Performance☆11Mar 4, 2025Updated last year
- Part of official implementation of "Natural language-informed learning of molecule graphs"☆19Jul 17, 2023Updated 3 years ago
- Tutorial to build AMBER compatable protein+lipid systems☆17Apr 19, 2017Updated 9 years ago
- Parse a SDF file and convert it to an array of objects☆11May 25, 2026Updated 5 months ago
- ☆11Nov 3, 2023Updated 3 years ago
- K-BERT for molecular property prediction.☆31Jul 25, 2022Updated 4 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- ☆21Dec 22, 2024Updated last year
- Cluster-Normalize-Activate Modules☆13Jan 13, 2025Updated last year
- Evaluation of Reinforcement Learning in Transformer-based Molecular Design☆11Mar 11, 2024Updated 2 years ago
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆13Dec 19, 2017Updated 8 years ago
- ☆10Jul 30, 2024Updated 2 years ago
- ☆17Dec 18, 2024Updated last year
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆22Apr 21, 2024Updated 2 years ago
- Repository for MolFormer☆420Sep 17, 2025Updated last year
- Multi-modal Molecule Structure-text Model for Text-based Editing and Retrieval, Nat Mach Intell 2023 (https://www.nature.com/articles/s42…☆264Jun 27, 2025Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Test data for paper “αExtractor: a web server for automatic extraction of chemical structure from literature”☆20Dec 26, 2023Updated 2 years ago
- ☆13Apr 15, 2024Updated 2 years ago
- Data and Code of ICLR 2024 Paper : When SMILES have Language: Drug Classification using Text Classification Methods on Drug SMILES String…☆10Jul 29, 2024Updated 2 years ago
- A 3D Molecular Generation Framework for Data-driven Molecular Applications.☆20Sep 28, 2026Updated last month
- ☆10Mar 23, 2023Updated 3 years ago
- ☆23Feb 16, 2024Updated 2 years ago
- ☆429Apr 18, 2022Updated 4 years ago
- DL models to test added value of using generated complex data for affinity prediction☆12Mar 21, 2026Updated 7 months ago
- ☆24Oct 11, 2022Updated 4 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Structure-Informed Protein Language Model☆40Feb 15, 2024Updated 2 years ago
- Code and data in support of the research paper about robotized exploration of organic reaction spaces☆17Sep 26, 2025Updated last year
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆83Mar 27, 2025Updated last year
- Framework to evaluate UMLFFs on experimental data☆17Jul 25, 2026Updated 3 months ago
- ☆11Jun 13, 2023Updated 3 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆35Feb 22, 2024Updated 2 years ago
- ☆17Jan 15, 2025Updated last year