Fine-tuning of ChemBERTA LLMs to predict molecules' HIV inhibition replication.
☆35Sep 15, 2023Updated 2 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
- bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.☆494Oct 27, 2024Updated last year
- MMGX: Multiple Molecular Graph eXplainable Discovery☆22Apr 28, 2026Updated last month
- Drug-Target Interactive Prediction Model using ChemBERTa and ProtBert☆16Oct 21, 2024Updated last year
- Enhanced Thompson Sampling☆12Apr 14, 2025Updated last year
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Parse a SDF file and convert it to an array of objects☆12Feb 19, 2026Updated 3 months ago
- K-BERT for molecular property prediction.☆31Jul 25, 2022Updated 3 years ago
- Part of official implementation of "Natural language-informed learning of molecule graphs"☆18Jul 17, 2023Updated 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 last year
- ☆13Apr 15, 2024Updated 2 years ago
- Implementation for SuperWater☆48Jan 9, 2026Updated 4 months ago
- ☆23Oct 11, 2022Updated 3 years ago
- Variational Autoencoder (VAE)-based molecular SMILES string generator☆15Apr 23, 2025Updated last year
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- ☆14Mar 7, 2024Updated 2 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Feb 22, 2024Updated 2 years ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆71Nov 6, 2025Updated 6 months ago
- This is the offical code of the paper "Towards Large-scale Chemical Reaction Image Parsing via a Multimodal Large Language Model"☆46Dec 12, 2025Updated 5 months ago
- Tool(s) for cleaning, munging and analysing PDB files for structural bioinformatics analysis.☆15May 29, 2019Updated 7 years ago
- Visualize atom and non-atom attributions and SMILES strings☆50May 18, 2026Updated last week
- Demonstrator for the effectiveness of transformer models, specifically the newly released ChemBERTa-2, in predicting physical-chemical pr…☆16Mar 1, 2026Updated 2 months ago
- ☆46Jul 13, 2025Updated 10 months ago
- Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition☆14Dec 30, 2022Updated 3 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Winning Solution for the M5 Competition for Uncertainty Forecasting☆10May 25, 2023Updated 3 years ago
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆76Mar 27, 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…☆257Jun 27, 2025Updated 11 months ago
- Search/browse interface and APIs for the Open Reaction Database☆23Updated this week
- A fast, precise, pure Python implementation of Fisher's exact test☆12Mar 27, 2017Updated 9 years ago
- UQ4DD: Uncertainty Quantification for Drug Discovery☆18Aug 4, 2025Updated 9 months ago
- ☆29Mar 16, 2023Updated 3 years ago
- A general Genetic Algorithm Solver in C++☆21Jan 4, 2018Updated 8 years ago
- A Generative Adversarial Network Model Alternative to Animal Studies for Clinical Pathology Assessment☆17Jan 10, 2024Updated 2 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Molecular generation using diffusion models and autoregressive transformer models☆21Jan 7, 2026Updated 4 months ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆249Apr 26, 2022Updated 4 years ago
- ☆14May 9, 2024Updated 2 years ago
- ☆34Jul 9, 2025Updated 10 months ago
- Sparse Convolutional Denoising Autoencoders for Genotype Imputation☆14Aug 23, 2019Updated 6 years ago
- Kinase–drug binding prediction with calibrated uncertainty quantification☆23Jan 23, 2024Updated 2 years ago
- A knowledge graph unifying computational and experimental data for MOFs☆47Nov 14, 2025Updated 6 months ago