Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction
☆14Sep 13, 2022Updated 3 years ago
Alternatives and similar repositories for NiCOlit
Users that are interested in NiCOlit are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆42Nov 10, 2020Updated 5 years ago
- ☆22Jan 25, 2023Updated 3 years ago
- Repository for the code associated with the paper Impact of applicability domains by Maxime Langevin et al.☆13Feb 19, 2025Updated last year
- Calculate Sterimol Parameters from Sructure Input/Output Files☆24Jun 2, 2025Updated 9 months ago
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆19Dec 8, 2020Updated 5 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- ☆16Jul 6, 2023Updated 2 years ago
- Another Molecular String Representation☆10Updated this week
- Platforms to predict reactivity for substitution reactions.☆21May 8, 2021Updated 4 years ago
- Interactive plots with chemical structures☆15Nov 14, 2019Updated 6 years ago
- Probing the limitations of multimodal language models for chemistry and materials research☆23Feb 1, 2026Updated last month
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆50Mar 11, 2024Updated 2 years ago
- Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)☆138Dec 7, 2018Updated 7 years ago
- ☆13Jul 18, 2023Updated 2 years ago
- Demonstrator for the effectiveness of transformer models, specifically the newly released ChemBERTa-2, in predicting physical-chemical pr…☆16Mar 1, 2026Updated 3 weeks ago
- 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.
- Batch Calculator for Zeolite synthesis☆11Dec 14, 2024Updated last year
- ☆44Aug 28, 2022Updated 3 years ago
- Molecular vectorization and batch generation☆50Mar 23, 2021Updated 5 years ago
- 3D molecular fingerprints (E3FP) paper repo☆14Mar 14, 2021Updated 5 years ago
- ☆13Jul 13, 2019Updated 6 years ago
- metallocage construction and binding affinity calculations☆16May 30, 2023Updated 2 years ago
- Code for memory-assisted reinforcement learning☆24Oct 19, 2020Updated 5 years ago
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Aug 22, 2022Updated 3 years ago
- Modeling Tanimoto distributions for RDKit☆18Feb 28, 2020Updated 6 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- GNNs for predicting solubility of molecules in organic solvents using PyTorch and DGL☆14Jul 28, 2022Updated 3 years ago
- In process work on active learning tutorials☆10Feb 19, 2024Updated 2 years ago
- ☆46Jan 15, 2026Updated 2 months ago
- Pytorch Implementation of the original DeepDTA paper (https://github.com/hkmztrk/DeepDTA/)☆13Dec 3, 2024Updated last year
- Grid Generation☆11Mar 7, 2024Updated 2 years ago
- Interactive molecule viewer for 2D structures☆252Dec 27, 2025Updated 3 months ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆206Aug 12, 2021Updated 4 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆81Jun 1, 2025Updated 9 months ago
- ☆17Jan 2, 2021Updated 5 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- This is the Python code and original data of "Machine-Learning Guided Discovery and Optimization of Additives in Preparing Cu Catalyst fo…☆10Mar 16, 2023Updated 3 years ago
- Encoding chemistry to interpret crystallographic data☆28Feb 4, 2026Updated last month
- GNN models and Datasets for Halogen BDEs☆13Nov 2, 2023Updated 2 years ago
- From a chemical reaction image, detect and classify molecules, text and arrows by using the Vision Transformer DETR. Comparisons with we…☆62Mar 7, 2023Updated 3 years ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆25Oct 25, 2024Updated last year
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆72Apr 5, 2021Updated 4 years ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆87Aug 5, 2024Updated last year