Collection of papers for Molecular Representation using AI
☆39Feb 21, 2026Updated 8 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:
- Advancing Morphology Representations for Image-based Drug Discovery☆11Mar 12, 2026Updated 7 months ago
- Official repository for the review article "Modeling protein–ligand interactions for drug discovery in the era of deep learning."☆63Jun 23, 2026Updated 4 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☆46Jun 6, 2024Updated 2 years ago
- PDD: Awesome Phenotypic Drug Discovery☆41Oct 17, 2025Updated last year
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- This is the GitHub repository accompanying Krishnan, Anahtar, Valeri, et al., 2025☆41Jun 8, 2025Updated last year
- Phenomics guided molecule generation with GFlowNets☆12Aug 21, 2024Updated 2 years ago
- ICLR 2026 AI-aided Drug Discovery Paper Selection☆19Jan 30, 2026Updated 9 months ago
- MMGX: Multiple Molecular Graph eXplainable Discovery☆22Apr 28, 2026Updated 6 months ago
- A refined evaluation pipeline for 3D molecular generative models trained on GEOM-Drugs.☆16Sep 10, 2025Updated last year
- Codebase for Paper: Benchmarking Real-World Applicability of Molecular Generative Models from De novo Design to Lead Optimization with Mo…☆44Sep 22, 2026Updated last month
- Chemprop benchmarking scripts and data for v2☆11Aug 25, 2026Updated 2 months ago
- A Quantitative Ring Complexity Index for Profiling Ring Topology and Chemical Diversity☆12Jul 16, 2026Updated 3 months ago
- A curated list of papers and resources on Structure-Based Drug Design (SBDD)☆12Jun 24, 2024Updated 2 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.
- Molecular visualization for MDAnalysis with MolecularNodes in Blender☆21Mar 30, 2025Updated last year
- Supporting Information for "Prediction of Organic Compound Aqueous Solubility Using Interpretable Machine Learning"☆13Jun 5, 2023Updated 3 years ago
- PhenoModel: A multimodal phenotypic drug design foundation model for discovering novel potential inhibitors of multiple cancer cells☆15Oct 6, 2025Updated last year
- RNA, mRNA, DNA, Peptide, Protein, Antibody and Complex | Folding☆44Updated this week
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆220Sep 20, 2022Updated 4 years ago
- automated collection and processing of molecular properties from Gaussian jobs☆12Apr 4, 2026Updated 7 months ago
- unimol_tools: a easy-use & auto-ml molecule property prediction tool☆36Jul 16, 2026Updated 3 months ago
- This is a topological deep learning extension to the ProteinWorkshop framework for protein structure representation learning. This librar…☆13Dec 22, 2025Updated 10 months ago
- A curated list of awesome lists on Machine Learning for Drug Discovery☆10Jan 13, 2025Updated last year
- 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.
- A Graph Neural Network for molecular property prediction with four levels of Interpretability.☆43Oct 22, 2026Updated 2 weeks ago
- Constava analyzes conformational ensembles calculating conformational state propensities and conformational state variability.☆11Mar 16, 2026Updated 7 months ago
- Vina-CUDA: further accelerating Autodock Vina with in-depth utilization of GPU hardware characteristics☆47Jun 24, 2025Updated last year
- ☆25Jul 20, 2026Updated 3 months ago
- Benchmarking compound activity prediction for real-world drug discovery applications☆14May 7, 2024Updated 2 years ago
- TarPass, a benchmark for target-aware de novo molecular generation.☆16Sep 23, 2026Updated last month
- [ICLR'26] Towards All-Atom Foundation Models for Biomolecular Binding Affinity Prediction☆25Jul 9, 2026Updated 4 months ago
- ☆26Mar 11, 2022Updated 4 years ago
- Code for ACL 2023 Oral Paper: ManagerTower: Aggregating the Insights of Uni-Modal Experts for Vision-Language Representation Learning☆12Aug 23, 2025Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Python package for InfoAlign☆13Oct 14, 2024Updated 2 years ago
- MzDOCK - An Automated GUI based pipeline for Molecular Docking☆30Aug 25, 2026Updated 2 months ago
- Cross-modal generation of molecules from gene expression inputs. (Briefings in Bioinformatics 2024)☆11May 3, 2025Updated last year
- VCWorld: A Biological World Model for Virtual Cell Simulation☆74May 29, 2026Updated 5 months ago
- MACE-MDP is a machine-learning model for predicting molecular dipole moments and fully anisotropic polarizability tensors for organic sys…☆16Apr 27, 2026Updated 6 months ago
- 2D Protein-Ligand Interaction Generator with PLIP output☆10Sep 7, 2025Updated last year
- ☆77Jan 14, 2026Updated 9 months ago