Message Passing Neural Networks for Molecule Property Prediction
☆52Oct 12, 2022Updated 4 years ago
Alternatives and similar repositories for polymer-chemprop
Users that are interested in polymer-chemprop are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆25Oct 12, 2022Updated 4 years ago
- Large language models, physics-based modeling, experimental measurements: the trinity of data-scarce learning of polymer properties☆15Sep 4, 2025Updated last year
- Generator of SMILES string from bigSMILES with extension☆35May 15, 2025Updated last year
- rule-based virtual polymer library generator☆57Dec 23, 2025Updated 10 months ago
- ☆31Feb 13, 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.
- Chemprop benchmarking scripts and data for v1☆34Jun 4, 2024Updated 2 years ago
- ☆23Feb 16, 2024Updated 2 years ago
- Tool for the canonicalization of Polymer SMILES (P🙂) strings☆37Sep 3, 2024Updated 2 years ago
- Generation of a Large-scale Polymer Library Using Rule-Based Polymerization Reactions for Polymer Informatics.☆11Apr 4, 2025Updated last year
- ☆38Jul 18, 2025Updated last year
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.☆48Updated this week
- A benchmark dataset for polymer informatics.☆109May 31, 2021Updated 5 years ago
- The repository for the generative pretrained model on polymer generation☆23Mar 20, 2026Updated 7 months ago
- Implementation of "TransPolymer: a Transformer-based language model for polymer property predictions" in PyTorch☆97Nov 17, 2023Updated 2 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.
- ☆34Mar 14, 2021Updated 5 years ago
- ☆19Jul 10, 2026Updated 3 months ago
- Unified machine learning model for predicting polymer properties through human language instructions☆35May 6, 2025Updated last year
- Deep Supervised Graph Partitioning Model☆14Aug 3, 2021Updated 5 years ago
- Polymer property prediction with GNNs and deep set learning.☆34May 31, 2023Updated 3 years ago
- Data enhancement scheme for addressing the dilemma of small data on machine learning for polymer.☆13Apr 26, 2024Updated 2 years ago
- ☆14Feb 4, 2025Updated last year
- ☆16Jan 2, 2024Updated 2 years ago
- A course in chemometric (data) carpentry.☆11Dec 5, 2024Updated 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.
- Fragment Graphical Variational AutoEncoding for Screening and Generating Molecules☆14Nov 21, 2022Updated 3 years ago
- A Graph Neural Network (Geometric machine learning) for molecular generation☆21Aug 12, 2019Updated 7 years ago
- Predicting PROTAC protein degradation activity via machine learning.☆17Sep 17, 2025Updated last year
- Graph neural network (GNN) for molecular property prediction (3D structure)☆103Nov 28, 2020Updated 5 years ago
- https://arxiv.org/abs/2102.11439☆21Apr 13, 2021Updated 5 years ago
- Language-model-Assisted Generation Of Metabolites☆12Jul 11, 2025Updated last year
- A Python library for prediction of polymeric material properties.☆24May 6, 2022Updated 4 years ago
- RadonPy is a Python library to automate physical property calculations for polymer informatics.☆291Oct 13, 2026Updated 3 weeks ago
- ☆13May 13, 2022Updated 4 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.
- Reinforcement Learning-Guided Polymer Gen- eration for Multi-Objective Gas Membrane Discovery☆16Jun 5, 2026Updated 5 months ago
- Augmenting Polymer Datasets via Iterative Rearrangement☆13Jun 30, 2023Updated 3 years ago
- Framework to evaluate UMLFFs on experimental data☆17Jul 25, 2026Updated 3 months ago
- ☆37Sep 18, 2025Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆2,519Updated this week
- Variational Autoencoder for Molecules☆32Jan 2, 2019Updated 7 years ago
- The Block Copolymer Phase Behavior Database (BCDB)☆21Mar 1, 2024Updated 2 years ago