Wenlin-Chen / ADKF-IFTLinks
Official PyTorch Implementation of ADKF-IFT from Meta-learning Adaptive Deep Kernel Gaussian Processes for Molecular Property Prediction (ICLR 2023)
☆10Updated 2 years ago
Alternatives and similar repositories for ADKF-IFT
Users that are interested in ADKF-IFT are comparing it to the libraries listed below
Sorting:
- Better Data Splits for Machine Learning☆94Updated 3 months ago
- unimol_tools: a easy-use & auto-ml molecule property prediction tool☆26Updated 2 months ago
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆55Updated 3 years ago
- Repository containing a benchmark dataset for machine learning property prediction of photoswitch molecules: https://pubs.rsc.org/en/cont…☆89Updated 2 years ago
- Structure-based Drug Design; Reinforcement Learning and Genetic Algorithm☆76Updated 2 years ago
- ALL Molecular ML papers from NeurIPS'24.☆64Updated last year
- Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtml…☆51Updated 3 years ago
- ☆51Updated 9 months ago
- ☆59Updated 4 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- Code for "HiGNN: A Hierarchical Informative Graph Neural Network for Molecular Property Prediction Equipped with Feature-Wise Attention"☆52Updated 3 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆49Updated 3 years ago
- Recursion's molecular foundation model☆65Updated 7 months ago
- Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆68Updated 4 years ago
- ☆227Updated last year
- The code for the article "Fully Automated Unconstrained Analysis of High-Resolution Mass Spectrometry Data with Machine Learning"☆29Updated last year
- A Transformer Based VAE Architecture for De Novo Molecular Design☆104Updated 3 years ago
- PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆33Updated 4 years ago
- Community-Maintained Version of mordred☆92Updated last week
- DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping☆35Updated 2 years ago
- Molecule Graph Generation using Graph Convolutional Networks-based Variational Graph AutoEncoders (VGAE) in PyTorch☆25Updated last year
- PIGNet source code☆55Updated 3 years ago
- Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natura…☆70Updated 2 years ago
- ☆94Updated 3 years ago
- A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.☆24Updated 3 years ago
- Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual scree…☆127Updated 4 years ago
- ☆98Updated 6 months ago
- CheMeleon Descriptor-based Foundation Model☆100Updated 2 weeks ago
- Lo-Hi: Practical ML Drug Discovery Benchmark paper☆12Updated 2 years ago
- generative model for drug discovery☆64Updated 2 months ago