CORE: Automatic Molecule Optimization using Copy & Refine Strategy (AAAI 2020)
☆17Jul 17, 2023Updated 2 years ago
Alternatives and similar repositories for CORE
Users that are interested in CORE are comparing it to the libraries listed below
Sorting:
- MIMOSA: Multi-constraint Molecule Sampling for Molecule Optimization (AAAI 21')☆29Jul 17, 2023Updated 2 years ago
- Mol-Opt: a toolbox for molecular design☆24Apr 15, 2024Updated last year
- A Python wrapper for alvaDesc software☆10Oct 15, 2024Updated last year
- GitHub Repository for "Sigma Profiles in Deep Learning: Towards a Universal Molecular Descriptor"☆12Jul 25, 2024Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆25May 16, 2020Updated 5 years ago
- ☆13Jul 13, 2019Updated 6 years ago
- An efficient method for the conversion from internal to Cartesian coordinates that utilizes the platform-agnostic JAX Python library.☆21Jun 12, 2024Updated last year
- ☆13Jun 9, 2021Updated 4 years ago
- Three-dimensional force fields fingerprints☆27Jan 11, 2022Updated 4 years ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆17Oct 4, 2021Updated 4 years ago
- A generative model for molecular generation via multi-step chemical reactions☆14Jul 24, 2024Updated last year
- A heterogeneous OpenCL implementation of QuickVina2☆17Jan 7, 2023Updated 3 years ago
- (differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)☆31Jul 17, 2023Updated 2 years ago
- ☆57Feb 3, 2022Updated 4 years ago
- The QED (Quantitative Estimation of Drug-likeness) molecular descriptor to use in combination with RDKit☆14Dec 12, 2022Updated 3 years ago
- Using quantum chemical computation to find important reactions without requiring human intuition.☆18May 9, 2018Updated 7 years ago
- Autonomous generator of novel organic compounds from target physicochemical properties. It accelerates innovations in novel materials and…☆17Dec 27, 2017Updated 8 years ago
- Emap2sec is a computational tool to identify protein secondary structures☆16Jul 31, 2024Updated last year
- ☆16Aug 14, 2019Updated 6 years ago
- K-means clustering☆22Sep 7, 2021Updated 4 years ago
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Aug 22, 2022Updated 3 years ago
- Code associated with "A Deep-Learning View of Chemical Space Designed to Facilitate Drug Discovery"☆23Feb 1, 2022Updated 4 years ago
- GROMACS input files☆19May 17, 2023Updated 2 years ago
- A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.☆24Jun 23, 2022Updated 3 years ago
- Deep Molecular Dreaming☆26May 25, 2024Updated last year
- Learning Multimodal Graph-to-Graph Translation for Molecular Optimization (ICLR 2019)☆150Jan 29, 2019Updated 7 years ago
- CASTER: Predicting Drug Interactions with Chemical Substructure Representation (AAAI 2020)☆25Oct 28, 2020Updated 5 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆22Sep 20, 2021Updated 4 years ago
- Next-generation sequencing analysis pipelines & scrips☆10Nov 25, 2020Updated 5 years ago
- Source code for ICLR 2021 paper: "Molecule Optimization by Explainable Evolution"☆30May 29, 2021Updated 4 years ago
- AqSolDB: A curated aqueous solubility dataset contains 9.982 unique compounds.☆29Apr 18, 2020Updated 5 years ago
- Code for training and inference for multitask graph convolutional networks☆25Sep 3, 2020Updated 5 years ago
- Evolutionary algorithm for the optimization of molecular properties.☆60Feb 24, 2026Updated last week
- FraGAT: a fragment-oriented multi-scale graph attention model for molecular property prediction☆28Apr 25, 2021Updated 4 years ago
- Chemistry-related Python utilities used in the RXN universe☆25Jul 18, 2024Updated last year
- Deterministic Decoding for Discrete Data in Variational Autoencoders☆24Sep 9, 2020Updated 5 years ago
- ☆58Aug 20, 2021Updated 4 years ago
- ☆30May 15, 2025Updated 9 months ago
- The implementation of Modof for Molecule Optimization☆32Sep 21, 2023Updated 2 years ago