☆16Jan 2, 2024Updated 2 years ago
Alternatives and similar repositories for MolecularGraphPareto
Users that are interested in MolecularGraphPareto are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆11Aug 3, 2023Updated 2 years ago
- ChemPile project☆19Jul 31, 2025Updated 11 months ago
- FraGAT: a fragment-oriented multi-scale graph attention model for molecular property prediction☆27Apr 25, 2021Updated 5 years ago
- Code for memory-assisted reinforcement learning☆24Oct 19, 2020Updated 5 years ago
- Shows some of the ways molecule generation and optimization can go wrong☆17Jul 6, 2023Updated 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.
- Protein-Ligand Interaction Fingerprints☆21Dec 23, 2020Updated 5 years ago
- ☆13Oct 6, 2024Updated last year
- Graph-based generative model☆26Jan 6, 2026Updated 5 months ago
- Implementation of MolSearch paper☆24Sep 9, 2023Updated 2 years ago
- ☆18Feb 5, 2024Updated 2 years ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 5 years ago
- Bayesian Illumination is an accelerated generative model for optimization of small molecules.☆18Jun 17, 2025Updated last year
- ☆17Mar 23, 2021Updated 5 years ago
- This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.☆68Updated this week
- 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.
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- AstraZeneca add-ons to Orange.☆23Jun 15, 2020Updated 6 years ago
- A docker image containing changes applied to the ETKDG conformer generator workflow, with example scripts.☆12Jun 15, 2019Updated 7 years ago
- ☆50Oct 8, 2020Updated 5 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- Code for "Multi-Objective GFlowNets"☆20Jul 12, 2023Updated 2 years ago
- ☆14Sep 4, 2021Updated 4 years ago
- Compare molecular structures after energy minimization in various force fields.☆10Aug 22, 2020Updated 5 years ago
- pains filter using rdktit☆11Mar 17, 2015Updated 11 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- ☆29Mar 16, 2023Updated 3 years ago
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆11Oct 23, 2018Updated 7 years ago
- Molecular Dynamic Graph Neural Network☆20Aug 5, 2021Updated 4 years ago
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆15Nov 8, 2020Updated 5 years ago
- A peptide string building for expanding chemical dataset combinations.☆12Dec 8, 2024Updated last year
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆28Feb 11, 2026Updated 4 months ago
- ☆29Jun 23, 2023Updated 3 years ago
- Argenomic is a quality-diversity (or illumination) algorithm for optimization of small organic molecules.☆17Apr 9, 2024Updated 2 years ago
- Implementation of iMolCLR: "Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast" in …☆20Aug 30, 2022Updated 3 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Deep Learning for Chemical Image Recognition (DECIMER)☆19May 3, 2021Updated 5 years ago
- ☆29Jun 18, 2026Updated 2 weeks ago
- Data and code required to reach the main conclusions of the fastsmcg paper☆11Sep 19, 2023Updated 2 years ago
- Repository for MoleGuLAR: Molecule generation using Reinforcement Learning and Alternating Rewards☆26May 18, 2024Updated 2 years ago
- Integrative modeling of PROTAC-mediated ternary complex☆35May 4, 2022Updated 4 years ago
- A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations☆14Feb 20, 2023Updated 3 years ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆12Feb 22, 2022Updated 4 years ago