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. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆25Oct 25, 2024Updated last year
- ☆13Apr 15, 2024Updated 2 years ago
- 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
- ☆21Feb 16, 2024Updated 2 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.
- ☆25Feb 13, 2025Updated last year
- Structure-based drug design based on Retrieval Augmented Generation☆27Nov 7, 2025Updated 6 months ago
- Code for DBellQuant☆34Jan 30, 2026Updated 3 months ago
- ☆21Dec 22, 2024Updated last year
- 📈 Uptime monitor and status page for Suliman Sharif, powered by @upptime☆19Updated this week
- 2020 THU-CST 软件工程大作业 企业固定资产管理系统 后端☆11Jul 17, 2021Updated 4 years ago
- ☆23Dec 4, 2024Updated last year
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆139Aug 5, 2022Updated 3 years ago
- A discrete element method (DEM) calibration framework for LIGGGHTS☆12Oct 24, 2019Updated 6 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- ☆12Jun 14, 2022Updated 3 years ago
- Programming with OpenFOAM is explained with a follow-along approach.☆11Oct 14, 2021Updated 4 years ago
- Generator of SMILES string from bigSMILES with extension☆35May 15, 2025Updated last year
- Compressed Graph Representation for Scalable Molecular Graph Generation☆11Sep 24, 2020Updated 5 years ago
- The Block Copolymer Phase Behavior Database (BCDB)☆21Mar 1, 2024Updated 2 years ago
- ☆15Jun 8, 2022Updated 3 years ago
- Reinforcement Learning for Improving Chemical Reaction Performance☆14Aug 26, 2025Updated 9 months ago
- ☆19Aug 4, 2024Updated last year
- ☆14Aug 20, 2019Updated 6 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆12Feb 19, 2025Updated last year
- Deep Generative Models: Diffusion Models for Molecule Generation☆10Jun 17, 2024Updated last year
- ☆11Mar 7, 2023Updated 3 years ago
- GraphRXN☆31May 22, 2023Updated 3 years ago
- Cross-modal generation of molecules from gene expression inputs. (Briefings in Bioinformatics 2024)☆11May 3, 2025Updated last year
- Augmenting Polymer Datasets via Iterative Rearrangement☆13Jun 30, 2023Updated 2 years ago
- A collection of useful tutorials for Protein Science☆18Jun 29, 2015Updated 10 years ago
- Repository containing case files from my tutorial videos☆12Apr 24, 2022Updated 4 years ago
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.☆34Apr 14, 2026Updated last month
- 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.
- An open-source SciML tool for automated design evaluation & optimization using CFD based analysis☆17Jul 28, 2023Updated 2 years ago
- ☆14Nov 5, 2024Updated last year
- Simple notebooks to learn diffusion models on toy datasets☆17Feb 9, 2023Updated 3 years ago
- ☆12May 13, 2022Updated 4 years ago
- This is a new deep-learning pipeline for AMP predictions☆16Apr 18, 2026Updated last month
- Benchmark of crystal structure prediction algorithms☆15Jun 9, 2025Updated 11 months ago
- The repository for the generative pretrained model on polymer generation☆18Mar 20, 2026Updated 2 months ago