NeurIPS 2023 paper: De novo Drug Design using Reinforcement Learning with Multiple GPT Agents
☆41Mar 27, 2024Updated 2 years ago
Alternatives and similar repositories for MolRL-MGPT
Users that are interested in MolRL-MGPT are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- The official code for PDVN: Retrosynthetic Planning with Dual Value Networks (ICML 2023)☆34Apr 21, 2024Updated 2 years ago
- Molecular Reinforcement Learning with Adaptive Intrinsic Reward for Goal-directed Molecular Generation.☆29Dec 2, 2025Updated 9 months ago
- This is the official implementation of the paper "A Deep Learning Approach for Rational Ligand Generation with Property Control via React…☆21Sep 28, 2024Updated last year
- source code for deppHop☆36Aug 19, 2022Updated 4 years ago
- Code of "Instruction Multi-Constraint Molecular Generation Using a Teacher-Student Large Language Model"☆14Jul 8, 2025Updated last year
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- 3D-MolT5: Leveraging Discrete Structural Information for Molecule-Text Modeling (ICLR 2025)☆20Oct 23, 2025Updated 10 months ago
- ☆42Jun 3, 2025Updated last year
- Molecular inferring project developed by the Discrete Mathematics Lab at Kyoto University.☆10May 26, 2026Updated 3 months ago
- A deep learning framework for deubiquitnase-substrate interaction identification☆13Jul 31, 2025Updated last year
- ☆23Jun 29, 2025Updated last year
- ☆27Aug 25, 2026Updated 2 weeks ago
- Accurate prediction of drug–target interactions in drug discovery.☆11Dec 9, 2025Updated 8 months ago
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆18Apr 16, 2025Updated last year
- Revised breaking of retrosynthetically interesting chemical substructures (r-BRICS) – a revised BRICS module based on rdKit that breaks r…☆18Mar 14, 2025Updated last year
- 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.
- ☆22Mar 30, 2024Updated 2 years ago
- A unified framework for predicting drug-target interactions, binding affinities and activation/inhibition mechanisms.☆57Jul 21, 2025Updated last year
- ☆14Mar 2, 2023Updated 3 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 5 years ago
- DyRAMO: Dynamic Reliability Adjustment for Multi-objective Optimization☆17Mar 17, 2025Updated last year
- This repository contains a PyTorch implementation of the paper "Hierarchical Graph Representation Learning for the Prediction of Drug-Tar…☆13Jul 21, 2022Updated 4 years ago
- Code for the paper "Exploiting Pretrained Biochemical Language Models for Targeted Drug Design", to appear in Bioinformatics, Proceedings…☆18Feb 26, 2024Updated 2 years ago
- DrugGen: Advancing Drug Discovery with Large Language Models and Reinforcement Learning Feedback☆21May 22, 2025Updated last year
- ☆23Mar 8, 2024Updated 2 years ago
- 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.
- ☆20Oct 3, 2024Updated last year
- Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design☆20Jul 26, 2023Updated 3 years ago
- ☆40Sep 17, 2024Updated last year
- DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping☆37Oct 2, 2023Updated 2 years ago
- Source code for ICLR 2021 paper: "Molecule Optimization by Explainable Evolution"☆31May 29, 2021Updated 5 years ago
- Trust Region Preference Approximation: A simple and stable reinforcement learning algorithm for LLM reasoning☆14Jun 28, 2025Updated last year
- ☆36Jun 3, 2021Updated 5 years ago
- Sample-efficient Generative Molecular Design using Memory Manipulation☆90Jun 17, 2026Updated 2 months ago
- ☆17Jun 3, 2024Updated 2 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- ICLR 2025 paper: 3DMolFormer: A Dual-channel Framework for Structure-based Drug Discovery☆33Apr 25, 2025Updated last year
- A bot for automatically completing the KAIST safety course☆11Aug 29, 2023Updated 3 years ago
- ☆14May 9, 2024Updated 2 years ago
- ☆13May 26, 2022Updated 4 years ago
- Experiment for Understanding the Effects of Dataset Characteristics on Offline Reinforcement Learning☆26Jan 16, 2023Updated 3 years ago
- Dataset of Organic Photovoltaics☆19Aug 30, 2026Updated last week
- [ICML'24] Adsorbate Placement via Conditional Denoising Diffusion☆25May 9, 2024Updated 2 years ago