LLM-driven molecular optimization agent built with LangGraph. Iteratively proposes and refines molecules using configurable oracles and objectives, with support for custom scoring functions and optimization targets.
☆17Oct 20, 2026Updated this week
Alternatives and similar repositories for molecule-optimization-agent
Users that are interested in molecule-optimization-agent are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Preprocessing file generator (v1) and hosted Boltz-2 API builder/submitter (v2.0): binary, ternary, or N-body protein-ligand-DNA-RNA bind…☆12Updated this week
- ☆12Aug 25, 2026Updated 2 months ago
- Local-first molecular modeling, WebGPU simulation, and conformer exploration in the browser☆28Sep 25, 2026Updated 3 weeks ago
- Fast, memory-efficient Butina clustering and dataset splitting for chemical fingerprints☆12Jun 4, 2026Updated 4 months ago
- Quantum-mechanical molecular representations☆32Oct 14, 2026Updated last week
- 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.
- Graph neural network for modeling multispecific antibody functional data☆14Feb 2, 2026Updated 8 months ago
- Structural optimization of drug molecules by generative deep learning.☆17Apr 9, 2026Updated 6 months ago
- AI-powered MD trajectory analysis IDE with cpptraj, RAG, and 3D viewer☆13Mar 15, 2026Updated 7 months ago
- converting 3d molecular representations to 2d☆14Sep 10, 2026Updated last month
- Cheminformatics package from the Miranda-Quintana group☆23Sep 23, 2026Updated last month
- Nextflow pipeline to do protein design tasks at the end of 2025.☆12Sep 29, 2026Updated 3 weeks ago
- Fork of Q. A program for understanding biomolecular properties with molecular dynamics under the hood.☆10Sep 10, 2021Updated 5 years ago
- Official code repository for the paper titled "Efficient Molecular Conformer Generation with SO(3) Averaged Flow-Matching and Reflow" (IC…☆19Jan 8, 2026Updated 9 months ago
- Predicting water moelcule placements on protein surfaces using flow matching conditioned on learned protein structure embeddings.☆17Sep 17, 2026Updated last month
- 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.
- A PyQt5-based interactive tool for aligning and visualizing molecular analogs with customizable highlighting, transformations, and high-r…☆13Apr 29, 2026Updated 5 months ago
- A python package to calculate Myerson values from game theory and use them as explanations for graph neural networks.☆15Sep 19, 2026Updated last month
- BEER - Biophysical Evaluation Engine for Residues☆12Jun 16, 2026Updated 4 months ago
- ☆18Jun 12, 2026Updated 4 months ago
- ☆11Oct 16, 2026Updated last week
- Repository for Q and Q-FEP modules☆27Updated this week
- Environment for developing substructure-aware protein models☆16Mar 26, 2026Updated 6 months ago
- Repository to store the code for publication reproducibility☆12Oct 11, 2024Updated 2 years ago
- Monroe: A Molecular Foundation Model for In-Context Probabilistic Inference☆15Updated this week
- 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.
- ☆16Mar 5, 2026Updated 7 months ago
- A 3D Molecular Generation Framework for Data-driven Molecular Applications.☆20Sep 28, 2026Updated 3 weeks ago
- GUI for Boltz☆36Jun 11, 2025Updated last year
- Community-contributed extensions to the Chemprop machine learning package☆22Oct 13, 2026Updated last week
- ☆17Jun 2, 2026Updated 4 months ago
- ☆17Oct 8, 2026Updated 2 weeks ago
- Research Paper: "Graph Contrastive Learning as a Versatile Foundation for Advanced scRNA-seq Data Analysis"☆11Nov 20, 2024Updated last year
- AdaptiveFlow for Virtual Screening (AFVS)☆19Jul 19, 2026Updated 3 months ago
- Molecular property prediction using functional groups☆14Jun 12, 2026Updated 4 months ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Glyph: optical chemical structure recognition (OCSRGlyph) and Markush structure recognition (MarkushGlyph)☆27Jul 30, 2026Updated 2 months ago
- A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.☆26Jun 23, 2022Updated 4 years ago
- ☆16Sep 2, 2026Updated last month
- Pretrain Graph Transformers on molecular descriptors via masked autoencoding.☆27Sep 28, 2026Updated 3 weeks ago
- llm agent for drug discovery☆46Feb 24, 2026Updated 8 months ago
- Implementation of Precomputed Geometry Decomposition Neural Operator☆26Jul 15, 2026Updated 3 months ago
- PROTAC-Splitter: a machine learning framework designed for automated annotation of PROTAC substructures.☆31Oct 14, 2026Updated last week