Collection of papers for Molecular Representation using AI
☆39Feb 21, 2026Updated 7 months ago
Alternatives and similar repositories for papers_for_molecular_representation
Users that are interested in papers_for_molecular_representation are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Official repository for the review article "Modeling protein–ligand interactions for drug discovery in the era of deep learning."☆61Jun 23, 2026Updated 3 months ago
- An official implementation of "Directed Chemical Evolution via Navigating Molecular Encoding Space.", which is a foundational model to br…☆44Sep 17, 2026Updated last month
- Awesome AI-aided Drug Discovery☆42Jun 6, 2024Updated 2 years ago
- ICLR 2026 AI-aided Drug Discovery Paper Selection☆19Jan 30, 2026Updated 8 months ago
- PDD: Awesome Phenotypic Drug Discovery☆41Oct 17, 2025Updated last year
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- This is the GitHub repository accompanying Krishnan, Anahtar, Valeri, et al., 2025☆41Jun 8, 2025Updated last year
- Codebase for Paper: Benchmarking Real-World Applicability of Molecular Generative Models from De novo Design to Lead Optimization with Mo…☆40Sep 22, 2026Updated 3 weeks ago
- MMGX: Multiple Molecular Graph eXplainable Discovery☆22Apr 28, 2026Updated 5 months ago
- A refined evaluation pipeline for 3D molecular generative models trained on GEOM-Drugs.☆16Sep 10, 2025Updated last year
- Supporting Information for "Prediction of Organic Compound Aqueous Solubility Using Interpretable Machine Learning"☆13Jun 5, 2023Updated 3 years ago
- 🧬 A Genetic Algorithm for Navigating Synthesizable Molecular Spaces (ICLR 2026)☆16Apr 1, 2026Updated 6 months ago
- Molecular visualization for MDAnalysis with MolecularNodes in Blender☆21Mar 30, 2025Updated last year
- RNA, mRNA, DNA, Peptide, Protein, Antibody and Complex | Folding☆44Oct 8, 2026Updated last week
- PhenoModel: A multimodal phenotypic drug design foundation model for discovering novel potential inhibitors of multiple cancer cells☆15Oct 6, 2025Updated last year
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- [ICLR'26] Towards All-Atom Foundation Models for Biomolecular Binding Affinity Prediction☆24Jul 9, 2026Updated 3 months ago
- A Graph Neural Network for molecular property prediction with four levels of Interpretability.☆42Apr 11, 2026Updated 6 months ago
- TarPass, a benchmark for target-aware de novo molecular generation.☆16Sep 23, 2026Updated 3 weeks ago
- unimol_tools: a easy-use & auto-ml molecule property prediction tool☆35Jul 16, 2026Updated 3 months ago
- De novo Design of Macrocyclic Molecular Glues☆32Updated this week
- Benchmarking compound activity prediction for real-world drug discovery applications☆14May 7, 2024Updated 2 years ago
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆220Sep 20, 2022Updated 4 years ago
- ☆26Mar 11, 2022Updated 4 years ago
- ☆20Feb 5, 2024Updated 2 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- p-IgGen: A Generative Paired Antibody Language Model☆13May 6, 2025Updated last year
- Python package for InfoAlign☆13Oct 14, 2024Updated 2 years ago
- PyTorch operations for use in creating machine learning interatomic potentials☆22Sep 15, 2026Updated last month
- Vina-CUDA: further accelerating Autodock Vina with in-depth utilization of GPU hardware characteristics☆48Jun 24, 2025Updated last year
- ☆25Jul 20, 2026Updated 3 months ago
- AIDD-101☆34Jan 24, 2026Updated 8 months ago
- VCWorld: A Biological World Model for Virtual Cell Simulation☆73May 29, 2026Updated 4 months ago
- MzDOCK - An Automated GUI based pipeline for Molecular Docking☆30Aug 25, 2026Updated last month
- ☆75Jan 14, 2026Updated 9 months 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.
- Cross-modal generation of molecules from gene expression inputs. (Briefings in Bioinformatics 2024)☆11May 3, 2025Updated last year
- Official implementation for the paper "EBMDOCK: NEURAL PROBABILISTIC PROTEIN-PROTEIN DOCKING VIA A DIFFERENTIABLE ENERGY-BASED MODEL" (IC…☆14Apr 24, 2024Updated 2 years ago
- Awesome list about AI4Polymer☆24Aug 19, 2026Updated 2 months ago
- Code for the paper "OneProt: Towards Multi-Modal Protein Foundation Models"☆25Jun 30, 2026Updated 3 months ago
- Autoregressive fragment-based diffusion for target-aware ligand design☆37May 23, 2024Updated 2 years ago
- Generative models of chemical data for PaccMann^RL☆13Jun 2, 2023Updated 3 years ago
- A Predictive World Model of the Transcriptome☆35Oct 18, 2025Updated last year