Repository for the 2023 ELLIS Machine Learning for Molecules Discovery workshop
☆18Dec 7, 2023Updated 2 years ago
Alternatives and similar repositories for workshop2023
Users that are interested in workshop2023 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆20Jul 3, 2024Updated last year
- Files from the 2021 Soft Electronic Materials MRes Computational Workshop on Material Structure and Dynamics☆14Nov 3, 2021Updated 4 years ago
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆22Feb 20, 2025Updated last year
- Kinase-Substrate Enrichment Analysis (KSEA) App☆10May 2, 2017Updated 9 years ago
- Efficient Sampling of PROTAC-Induced Ternary Complexes☆12Jun 3, 2025Updated 11 months ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Fast estimation of ion-pairing for screening electrolytes☆11Aug 23, 2022Updated 3 years ago
- ML-guided visual inspection for molecular docking☆21Jun 3, 2025Updated 11 months ago
- ☆10Feb 3, 2025Updated last year
- A Python library for benchmarking uncertainty estimation and quantification methods for Machine Learning models predictions.☆44Apr 27, 2026Updated last week
- ☆16Jun 23, 2025Updated 10 months ago
- Protein-Ligand Binding Affinity Prediction with GNN and Transfer Learning From Protein Language Models☆81Apr 14, 2026Updated 3 weeks ago
- ☆12Feb 12, 2024Updated 2 years ago
- Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.☆15Jun 24, 2021Updated 4 years ago
- BioGraph: an online service and a graph DB for querying and analyzing bioinformatics resources☆11Oct 18, 2018Updated 7 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- A Python tool for creating and downsampling chemical pointclouds.☆13Apr 18, 2025Updated last year
- Generate molecular fingerprints using RDKit☆31Jul 27, 2023Updated 2 years ago
- 3D molecular structure generation for MD simulation☆10Apr 29, 2020Updated 6 years ago
- Contributed and additional nodes for maize☆22Feb 18, 2026Updated 2 months ago
- ☆16Oct 29, 2025Updated 6 months ago
- Compilation of chemoinformatics and machine learning techniques☆62Jul 20, 2025Updated 9 months ago
- Teaching Material☆15Oct 2, 2024Updated last year
- Enhancing Early Detection of Drug-Induced Liver Injury Through Predicted in vivo and in vitro Data Integration☆21Aug 15, 2025Updated 8 months ago
- [PNAS 2025] Code of "Manifold-Constrained Nucleus-Level Denoising Diffusion Model for Structure-Based Drug Design".☆37Jan 18, 2026Updated 3 months ago
- 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.
- These files are meant to accompany "What are our models really telling us? A practical tutorial on avoiding common mistakes when buildin…☆13May 22, 2013Updated 12 years ago
- Useful bash scripts collection on Mac OSX.(实用的命令行脚本)☆14Nov 27, 2021Updated 4 years ago
- Junction-tree variational auto-encoder for Python 3 (https://arxiv.org/abs/1802.04364)☆11Apr 7, 2021Updated 5 years ago
- Public repository of Google Colab notebooks to use with Phenix☆12Mar 19, 2025Updated last year
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- Mindless molecule generator in a Python package.☆42Jan 22, 2026Updated 3 months ago
- GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit☆14Jan 25, 2024Updated 2 years ago
- ☆17Jan 5, 2024Updated 2 years ago
- Useful functions for working with small molecules☆60Feb 15, 2026Updated 2 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.
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆49Dec 30, 2018Updated 7 years ago
- ☆13Jul 11, 2023Updated 2 years ago
- Chemprop benchmarking scripts and data for v1☆33Jun 4, 2024Updated last year
- The official implementation of GCLSS (Generalized CLSS) and CLSS (NeurIPS 2023: Semi-Supervised Contrastive Learning for Deep Regression …☆13Apr 11, 2026Updated 3 weeks ago
- ☆23May 15, 2019Updated 6 years ago
- A flow matching model for generating conformational ensembles of protein backbones.☆43Apr 15, 2026Updated 3 weeks ago
- Standardization workflow for QSAR-ready chemical structures pre-treatment. See "release" tab for the latest version and sample files!☆22Oct 2, 2024Updated last year