COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses
☆18Oct 31, 2023Updated 2 years ago
Alternatives and similar repositories for COMA
Users that are interested in COMA are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Molecule Optimization via Fragment-based Generative Models☆44Apr 4, 2023Updated 3 years ago
- ☆14Dec 29, 2022Updated 3 years ago
- ParetoDrug☆11Sep 3, 2024Updated last year
- Augmenting Polymer Datasets via Iterative Rearrangement☆13Jun 30, 2023Updated 2 years ago
- ☆15Sep 27, 2024Updated 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.
- ☆27Oct 31, 2022Updated 3 years ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Nov 2, 2022Updated 3 years ago
- ☆12Dec 10, 2020Updated 5 years ago
- Generative RNN for molecule de novo design☆20Jan 21, 2022Updated 4 years ago
- ☆13Apr 15, 2024Updated 2 years ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆71Nov 6, 2025Updated 6 months ago
- Structure-based drug design based on Retrieval Augmented Generation☆27Nov 7, 2025Updated 6 months ago
- AlphaDrug: Protein Target Specific De Novo Molecular Generation☆41Oct 20, 2022Updated 3 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆50Oct 21, 2022Updated 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.
- ☆17Dec 2, 2025Updated 5 months ago
- ☆18Apr 11, 2023Updated 3 years ago
- Drug-Target Interactive Prediction Model using ChemBERTa and ProtBert☆16Oct 21, 2024Updated last year
- Prediction IncluDinG INactives (**OLD VERSION**) NEW VERSION: https://github.com/lhm30/PIDGINv2)☆13Jun 15, 2017Updated 8 years ago
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Aug 22, 2022Updated 3 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆153Mar 16, 2023Updated 3 years ago
- ☆170Jul 15, 2023Updated 2 years ago
- Implementation of MolSearch paper☆24Sep 9, 2023Updated 2 years ago
- Methods of druglikeness prediction☆16Nov 7, 2022Updated 3 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Efficient Sampling of PROTAC-Induced Ternary Complexes☆12Jun 3, 2025Updated 11 months ago
- ☆12Jul 3, 2021Updated 4 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- An atom-bond transformer-based message passing neural network for molecular property prediction.☆37Mar 8, 2023Updated 3 years ago
- A ligand-and-structure dual-driven deep reinforcement learning method for target-specific molecular generation☆38May 16, 2025Updated last year
- RL-GraphINVENT is a platform for graph-based targeted molecular generation using graph neural networks and reinforcement learning. RL-Gra…☆79May 11, 2023Updated 3 years ago
- ☆17Jan 10, 2024Updated 2 years ago
- ☆17Sep 4, 2023Updated 2 years ago
- Official code repository for the paper Molecule Generation with Fragment Retrieval Augmentation (NeurIPS 2024)☆31Apr 2, 2025Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 5 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆52Jun 3, 2020Updated 5 years ago
- Supporting code for "Learning to Solve Combinatorial Graph Partitioning Problems via Efficient Exploration".☆13Jun 18, 2022Updated 3 years ago
- Code for DBellQuant☆34Jan 30, 2026Updated 3 months ago
- ☆21May 28, 2025Updated 11 months ago
- ☆10Nov 17, 2020Updated 5 years ago
- MIMOSA: Multi-constraint Molecule Sampling for Molecule Optimization (AAAI 21')☆29Jul 17, 2023Updated 2 years ago