Generative models of chemical data for PaccMann^RL
☆13Jun 2, 2023Updated 2 years ago
Alternatives and similar repositories for paccmann_chemistry
Users that are interested in paccmann_chemistry are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Code for paper on automation of discovery and synthesis of targeted molecules: https://iopscience.iop.org/article/10.1088/2632-2153/abe80…☆19Sep 18, 2021Updated 4 years ago
- Code pipeline for the PaccMann^RL in iScience: https://www.cell.com/iscience/fulltext/S2589-0042(21)00237-6☆33Feb 10, 2022Updated 4 years ago
- IBM Molecule Generation Experience (MolGX) is a tool to accelerate an AI-driven design of new materials.☆15Oct 26, 2022Updated 3 years ago
- pytoda - PaccMann PyTorch Dataset Classes. Read the docs: https://paccmann.github.io/paccmann_datasets/☆29Dec 13, 2025Updated 4 months ago
- Code and analyses related to the ExaLearn drug design efforts☆11Sep 30, 2020Updated 5 years ago
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 5 years ago
- ☆18Aug 5, 2023Updated 2 years ago
- Data repository for pkasolver☆13Mar 28, 2022Updated 4 years ago
- Python API for Pharmer☆12Jun 14, 2019Updated 6 years ago
- Molecular Dynamic Graph Neural Network☆20Aug 5, 2021Updated 4 years ago
- Molecular vectorization and batch generation☆50Mar 23, 2021Updated 5 years ago
- Code for paper "ToxIBTL: prediction of peptide toxicity based on information bottleneck and transfer learning"☆13Jan 24, 2022Updated 4 years ago
- Optimization of binding affinities in chemical space for drug discovery☆36Jan 31, 2023Updated 3 years ago
- AnnapuRNA: a scoring function for predicting RNA-small molecule interactions.☆21Apr 5, 2024Updated 2 years ago
- 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.
- Deep Learning And Applied Artificial Intelligence Project 2019/2020 - Molecular Synthesis & Reconstruction☆13Aug 31, 2021Updated 4 years ago
- PyTorch implementation of bimodal neural networks for drug-cell (pharmarcogenomics) and drug-protein (proteochemometrics) interaction pre…☆52Feb 11, 2026Updated 2 months ago
- A fully differentiable set autoencoder☆17Apr 3, 2024Updated 2 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆28Feb 11, 2026Updated 2 months ago
- ☆14Dec 29, 2022Updated 3 years ago
- ☆11Aug 3, 2023Updated 2 years ago
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Aug 22, 2022Updated 3 years ago
- ☆16Aug 14, 2019Updated 6 years ago
- Molecule Optimization via Fragment-based Generative Models☆44Apr 4, 2023Updated 3 years 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.
- The source code for ADME@NCATS application that hosts prediction models for ADME properties. Link to application: https://opendata.ncats.…☆41Mar 3, 2026Updated last month
- Interface-aware molecular generative framework for protein-protein interaction modulators☆19Dec 22, 2024Updated last year
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Mar 17, 2023Updated 3 years ago
- Multi-Channel Deep Chemogenomic Modeling of Receptor-Ligand Binding Affinity Prediction for Drug Discovery☆28May 16, 2021Updated 4 years ago
- Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…☆37Oct 3, 2022Updated 3 years ago
- Generate canonical molecule identifiers for quantum chemistry database☆23May 17, 2021Updated 4 years ago
- blogpost notebooks☆20Aug 18, 2020Updated 5 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆28Apr 6, 2022Updated 4 years ago
- Sniffing out new drugs☆23Feb 1, 2023Updated 3 years ago
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- The present study is finalised to determine the most advanced models in the literature capable of producing new high-quality molecules st…☆10Aug 31, 2021Updated 4 years ago
- ☆11Apr 22, 2024Updated last year
- ☆12Nov 15, 2020Updated 5 years ago
- Implementation of GEFA: Early Fusion Approach in Drug-Target Affinity Prediction☆22Sep 30, 2020Updated 5 years ago
- ☆32Apr 18, 2025Updated last year
- ☆25Aug 12, 2025Updated 8 months ago
- ☆12May 12, 2023Updated 2 years ago