NeurIPS 2023 paper: De novo Drug Design using Reinforcement Learning with Multiple GPT Agents
☆40Mar 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)☆32Apr 21, 2024Updated last year
- Molecular Reinforcement Learning with Adaptive Intrinsic Reward for Goal-directed Molecular Generation.☆28Dec 2, 2025Updated 4 months ago
- This is the official implementation of the paper "A Deep Learning Approach for Rational Ligand Generation with Property Control via React…☆20Sep 28, 2024Updated last year
- ☆32Aug 28, 2025Updated 7 months ago
- Code of "Instruction Multi-Constraint Molecular Generation Using a Teacher-Student Large Language Model"☆14Jul 8, 2025Updated 9 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- source code for deppHop☆35Aug 19, 2022Updated 3 years ago
- ☆22Mar 30, 2024Updated 2 years ago
- ☆42Jun 3, 2025Updated 10 months ago
- Revised breaking of retrosynthetically interesting chemical substructures (r-BRICS) – a revised BRICS module based on rdKit that breaks r…☆16Mar 14, 2025Updated last year
- DrugGen: Advancing Drug Discovery with Large Language Models and Reinforcement Learning Feedback☆21May 22, 2025Updated 10 months ago
- Trust Region Preference Approximation: A simple and stable reinforcement learning algorithm for LLM reasoning☆15Jun 28, 2025Updated 9 months ago
- ☆27Dec 25, 2025Updated 3 months ago
- ☆22Jun 29, 2025Updated 9 months ago
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆16Apr 16, 2025Updated last year
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- This repository contains a PyTorch implementation of the paper "Hierarchical Graph Representation Learning for the Prediction of Drug-Tar…☆12Jul 21, 2022Updated 3 years ago
- ☆14Mar 2, 2023Updated 3 years ago
- A unified framework for predicting drug-target interactions, binding affinities and activation/inhibition mechanisms.☆55Jul 21, 2025Updated 8 months ago
- Accurate prediction of drug–target interactions in drug discovery.☆10Dec 9, 2025Updated 4 months ago
- A deep learning framework for deubiquitnase-substrate interaction identification☆12Jul 31, 2025Updated 8 months ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 5 years ago
- [ICLR 2025] Implementation of "Node Identifiers: Compact, Discrete Representations for Efficient Graph Learning"☆17Jun 6, 2025Updated 10 months ago
- DyRAMO: Dynamic Reliability Adjustment for Multi-objective Optimization☆15Mar 17, 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.
- ☆40Sep 17, 2024Updated last year
- Source code for ICLR 2021 paper: "Molecule Optimization by Explainable Evolution"☆31May 29, 2021Updated 4 years ago
- ☆20Oct 3, 2024Updated last year
- Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design☆20Jul 26, 2023Updated 2 years ago
- Sample-efficient Generative Molecular Design using Memory Manipulation☆81Apr 7, 2026Updated last week
- ☆34Jun 3, 2021Updated 4 years ago
- The standalone version of SPOT-1D-Single available for public use for research purposes.☆24May 19, 2024Updated last year
- ☆17Jun 3, 2024Updated last year
- ☆14May 9, 2024Updated last year
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Experiment for Understanding the Effects of Dataset Characteristics on Offline Reinforcement Learning☆26Jan 16, 2023Updated 3 years ago
- Download and read data from CVRPLIB: http://vrp.atd-lab.inf.puc-rio.br/index.php/en/☆13Jan 23, 2026Updated 2 months ago
- ☆13May 26, 2022Updated 3 years ago
- Apo2Mol: 3D Molecule Generation via Dynamic Pocket-Aware Diffusion Models☆33Dec 23, 2025Updated 3 months ago
- ☆55Mar 5, 2025Updated last year
- ☆24Oct 11, 2022Updated 3 years ago
- DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping☆36Oct 2, 2023Updated 2 years ago