Zongru-Li / Survey-and-Benchmarks-of-DL-for-Molecular-Property-Prediction-in-the-Foundation-Model-EraView on GitHub
Deep Learning for Molecular Property Prediction in the Foundation Model Era
☆15May 6, 2026Updated 4 months ago
Alternatives and similar repositories for Survey-and-Benchmarks-of-DL-for-Molecular-Property-Prediction-in-the-Foundation-Model-Era
Users that are interested in Survey-and-Benchmarks-of-DL-for-Molecular-Property-Prediction-in-the-Foundation-Model-Era are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Structural optimization of drug molecules by generative deep learning.☆17Apr 9, 2026Updated 5 months ago
- ☆26Mar 11, 2022Updated 4 years ago
- Code for paper: "Removing Biases from Molecular Representations via Information Maximization"☆21Apr 4, 2024Updated 2 years ago
- Interactive plotting of data annotated with molecule structures.☆12Nov 30, 2023Updated 2 years ago
- ☆23Oct 2, 2024Updated last year
- 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.
- ☆20Dec 2, 2025Updated 9 months ago
- Using a joint AE and property prediction model to estimate OOD molecules and quantify uncertainty☆28Apr 25, 2026Updated 4 months ago
- ☆13Oct 6, 2024Updated last year
- A molecular machine learning MCP server that enables LLMs to handle molecular data☆32Jun 29, 2026Updated 2 months ago
- Code associated with "A Deep-Learning View of Chemical Space Designed to Facilitate Drug Discovery"☆24Feb 1, 2022Updated 4 years ago
- Anomaly detection in industrial IoT sensors (Collecting data for predictive maintenance)☆11Mar 3, 2020Updated 6 years ago
- ☆17Mar 31, 2026Updated 5 months ago
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆18Feb 12, 2026Updated 7 months ago
- ☆37Feb 21, 2026Updated 6 months ago
- 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.
- MayaChemTools is a growing collection of Perl and Python scripts, modules, and classes to support a variety of day-to-day computational d…☆10Sep 1, 2020Updated 6 years ago
- A novel method that quantitatively evaluates the impact of PLM in PLI predictions.☆12Sep 14, 2023Updated 2 years ago
- Advanced Transport Phenomena course at Politecnico di Milano☆28Dec 16, 2025Updated 8 months ago
- Data science and machine learning in chemical engineering☆28May 27, 2020Updated 6 years ago
- Code for "HiGNN: A Hierarchical Informative Graph Neural Network for Molecular Property Prediction Equipped with Feature-Wise Attention"☆55Dec 16, 2022Updated 3 years ago
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆82Jul 17, 2023Updated 3 years ago
- DMFF-DTA: Dual Modality Feature Fused Neural Network Integrating Binding Site Information for Drug Target Affinity Prediction☆21Feb 18, 2025Updated last year
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- Web pages for emc campus big data contest☆15May 19, 2015Updated 11 years ago
- 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.
- Torsion Angular Bin Strings: Quantifying flexibility by introducing a discrete vector representation of a conformer's dihedral angles to …☆17Jun 5, 2026Updated 3 months ago
- [KDD 2026] Chem-R: Learning to Reason as a Chemist☆31Oct 19, 2025Updated 10 months ago
- ☆27Aug 12, 2025Updated last year
- KDS software for Kinase Drug Selectivity☆10Jun 22, 2026Updated 2 months ago
- ☆22Sep 24, 2022Updated 3 years ago
- ☆15Dec 15, 2019Updated 6 years ago
- Base Scipion plugin defining objects and protocols for CHEMoinformatics☆15Updated this week
- ☆12Apr 21, 2026Updated 4 months ago
- Community-maintained Boltz fork with bug fixes, broader compatibility, and CI.☆67Aug 25, 2026Updated 2 weeks ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- GNN property predictor -> molecular generator☆34Aug 14, 2025Updated last year
- A Modular Framework for Learning on Multimodal Biomedical Knowledge Graphs☆19Jan 12, 2024Updated 2 years ago
- A tool for spatially-aware molecule design and optimisation via Equivariant Diffusion and GCN☆58Sep 4, 2026Updated last week
- ☆28Jun 29, 2025Updated last year
- A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.☆26Jun 23, 2022Updated 4 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
- Source code and data files for "PEMT: A patent enrichment tool with applicability in drug discovery"☆17Jan 27, 2025Updated last year