Message Passing Neural Networks for Molecule Property Prediction
☆12Jan 17, 2020Updated 6 years ago
Alternatives and similar repositories for chemprop
Users that are interested in 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:
- ☆13Oct 6, 2024Updated 2 years ago
- Graph Convolutional Network tools for life science☆11Nov 20, 2020Updated 5 years ago
- Source code accompanying the 'MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning' paper☆35Jul 29, 2025Updated last year
- ☆51May 25, 2024Updated 2 years ago
- ☆12Dec 10, 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.
- A Graph Neural Network (Geometric machine learning) for molecular generation☆21Aug 12, 2019Updated 7 years ago
- A novel hybrid method for generating molecules with desired property scores.☆42Oct 26, 2021Updated 4 years ago
- ☆68May 11, 2022Updated 4 years ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆19Nov 9, 2022Updated 3 years ago
- Matrix factorization and deep learning for molecular property prediction☆13Apr 4, 2019Updated 7 years ago
- Heterogeneous Molecular Graph Neural Network☆28Sep 29, 2020Updated 6 years ago
- Molecular graph neural networks for predicting chemical properties, with a focus on fuels☆34Jul 23, 2026Updated 2 months ago
- ☆50Sep 12, 2017Updated 9 years ago
- Code for extrapolation in materials property prediction as proposed in "Known Unknowns: Out-of-Distribution Property Prediction in Materi…☆36Jan 16, 2026Updated 9 months ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Autoencoder network for learning a continuous representation of molecular structures.☆28Nov 20, 2016Updated 9 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆52Mar 11, 2024Updated 2 years ago
- A unified tree search framework for molecular generation.☆24Updated this week
- ☆24Mar 25, 2025Updated last year
- G-SchNet - a generative model for 3d molecular structures☆146Mar 24, 2023Updated 3 years ago
- Implementation of iMolCLR: "Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast" in …☆19Aug 30, 2022Updated 4 years ago
- Shows some of the ways molecule generation and optimization can go wrong☆17Jul 6, 2023Updated 3 years ago
- ☆14Dec 10, 2021Updated 4 years ago
- ☆19Sep 4, 2025Updated last year
- 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.
- ☆29Jan 16, 2026Updated 9 months ago
- Extracting medicinal chemistry intuition via preference machine learning☆124Aug 19, 2026Updated last month
- A tool for filling C/C++ or Fortran data structures from Lua input tables☆16Aug 20, 2026Updated last month
- Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual scree…☆136Jul 29, 2021Updated 5 years ago
- ☆18May 11, 2026Updated 5 months ago
- Uncertainty quantification of molecular property prediction using Bayesian deep learning☆46Feb 14, 2019Updated 7 years ago
- Obtain and organize all feasible fragmentation of molecular methods☆38Aug 4, 2023Updated 3 years ago
- Transport solver for coupling with turbulence☆18Jul 26, 2023Updated 3 years ago
- Python code for training machine learning models on CRISM☆23Nov 11, 2025Updated 11 months 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.
- The MinHashed Atom Pair fingerprint of radius 2☆125May 1, 2023Updated 3 years ago
- ☆79Jul 12, 2023Updated 3 years ago
- Source codes for 'A baseline for reliable molecular prediction models via Bayesian learning'☆29Nov 16, 2020Updated 5 years ago
- https://arxiv.org/abs/2102.11439☆21Apr 13, 2021Updated 5 years ago
- A library for uncertainty quantification based on PyTorch☆119Jan 10, 2022Updated 4 years ago
- Molecular filtering for drug discovery.☆78Oct 1, 2026Updated 2 weeks ago
- ☆11Aug 10, 2023Updated 3 years ago