Source code for "Improving Chemical Reaction Yield Prediction Using Pre-Trained Graph Neural Networks"
☆21Oct 31, 2024Updated last year
Alternatives and similar repositories for reaction_yield_pretrained_gnn
Users that are interested in reaction_yield_pretrained_gnn are comparing it to the libraries listed below
Sorting:
- ☆14Apr 15, 2024Updated last year
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆25Oct 25, 2024Updated last year
- Supporting Information for "Prediction of Organic Compound Aqueous Solubility Using Interpretable Machine Learning"☆13Jun 5, 2023Updated 2 years ago
- An integrated framework for chemical reaction feasibility prediction. This is a structured solution for one of the Chemistry Challenges o…☆12May 31, 2022Updated 3 years ago
- 📈 Uptime monitor and status page for Suliman Sharif, powered by @upptime☆18Updated this week
- ☆21Feb 13, 2025Updated last year
- ☆20Feb 16, 2024Updated 2 years ago
- Structure-based drug design based on Retrieval Augmented Generation☆26Nov 7, 2025Updated 4 months ago
- A collection of useful tutorials for Protein Science☆18Jun 29, 2015Updated 10 years ago
- ☆23Dec 4, 2024Updated last year
- Code for DBellQuant☆34Jan 30, 2026Updated last month
- The Block Copolymer Phase Behavior Database (BCDB)☆20Mar 1, 2024Updated 2 years ago
- Generator of SMILES string from bigSMILES with extension☆34May 15, 2025Updated 9 months ago
- ☆29Mar 11, 2023Updated 2 years ago
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.☆31Jan 21, 2026Updated last month
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆33Mar 24, 2025Updated 11 months ago
- GraphRXN☆31May 22, 2023Updated 2 years ago
- 该项目主要功能为对受到成像设备及环境噪声干扰影响导致图像模糊及产生噪声干扰的图片进行修复。项目创建一个搭载在网页端的图像修复系统，用户将需要修复的图像上传到系统，系统经过处理后向用户输出修复的图片。项目基于CNN卷积神经网络，使用大量的数据集进行训练，从而优化处理能力，最终…☆14Jan 11, 2024Updated 2 years ago
- cp2k test☆10May 26, 2019Updated 6 years ago
- Ramirez Lab WIKI, where you could find Tutorials, Script Library, Gallery, FAQ, and a little bit more☆13Sep 11, 2024Updated last year
- Code for "FG-BERT: A Self-Supervised Molecular Representation Learning Method Based on Functional Groups"☆29Jan 16, 2024Updated 2 years ago
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆137Aug 5, 2022Updated 3 years ago
- Content for a 5 day mini-course on using R for Pharmacometrics☆13Aug 10, 2015Updated 10 years ago
- This repository contains a QSAR model that predicts the ability of a chemical compound to inhibit the gene associated with Alzheimer's, B…☆11Oct 1, 2021Updated 4 years ago
- A software for mapping energy landscape with a variety of methods, using classical potentials. Based on the LAMMPS MD package.☆11Jan 29, 2021Updated 5 years ago
- pix2pix and Cycle GAN architectures for image style transfer☆13May 27, 2021Updated 4 years ago
- Coding and data materials for the Event Fund AI for Drug Discovery Course☆10Mar 2, 2026Updated last week
- Python module for identification of conserved water molecules from molecular dynamics trajectories.☆14Feb 12, 2026Updated 3 weeks ago
- Fast estimation of ion-pairing for screening electrolytes☆11Aug 23, 2022Updated 3 years ago
- This program computes the sum-frequency generation (SFG) spectrum for a give MD trajectory of interfacial water molecules. The program ca…☆12Jul 24, 2023Updated 2 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆38Dec 27, 2023Updated 2 years ago
- AI-Guided Inverse Design and Discovery of Recyclable Vitrimeric Polymers: https://doi.org/10.1002/advs.202411385☆11Oct 18, 2025Updated 4 months ago
- 基于OpenCV深度学习神经网络人脸模块（OpenCV DNN Face）的实时人脸识别程序☆14Mar 7, 2023Updated 3 years ago
- ☆10Mar 31, 2023Updated 2 years ago
- Workshops on Computational Biology organized by our lab☆10Mar 25, 2024Updated last year
- When you face some problem in drug discovery, just delete☆12Aug 3, 2024Updated last year
- Spiking neural network simulator based on memrisor characteristics☆16Feb 24, 2026Updated last week
- Discriminator for Model Docking☆11Dec 20, 2024Updated last year