Diffusion-based generative drug-like molecular editing with chemical natural language
☆18Dec 22, 2024Updated last year
Alternatives and similar repositories for DiffIUPAC
Users that are interested in DiffIUPAC are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆29Jan 7, 2025Updated last year
- Code of "Instruction Multi-Constraint Molecular Generation Using a Teacher-Student Large Language Model"☆14Jul 8, 2025Updated last year
- [EMNLP 2023] ReLM: Leveraging Language Models for Enhanced Chemical Reaction Prediction.☆23Jan 28, 2024Updated 2 years ago
- ☆14Aug 2, 2026Updated 2 months ago
- a multi-property optimization method.☆34Dec 10, 2024Updated last year
- 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.
- Official Bioclaw Skills (bioskills) Library for Bioinformatics and Omics Workflows☆27Apr 13, 2026Updated 6 months ago
- ☆43Jun 3, 2025Updated last year
- This repository contains information on the creation, evaluation, and benchmark models for the L+M-24 Dataset. L+M-24 will be featured as…☆30Jan 23, 2025Updated last year
- Generic Machine Learning Potential for Accelerating Transition State Search in Organic Synthesis.☆19Mar 29, 2026Updated 7 months ago
- ☆16Jul 27, 2021Updated 5 years ago
- Constava analyzes conformational ensembles calculating conformational state propensities and conformational state variability.☆11Mar 16, 2026Updated 7 months ago
- A Self-feedback Knowledge Elicitation Approach for Chemical Reaction Predictions☆11Aug 15, 2025Updated last year
- Synthetic Accessibility via Fragment Assembly Generation☆24Jul 3, 2026Updated 3 months ago
- ☆48Aug 4, 2023Updated 3 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.
- [ACL 2024] ReactXT: Understanding Molecular “Reaction-ship” via Reaction-Contextualized Molecule-Text Pretraining. by Zhiyuan Liu*, Yaoru…☆31Sep 3, 2024Updated 2 years ago
- 2D Protein-Ligand Interaction Generator with PLIP output☆10Sep 7, 2025Updated last year
- Molecule Generation and Translation Framework. This is a joint PyTorch implementation of three papers in VAE-based molecule generation an…☆22Jun 8, 2022Updated 4 years ago
- Code for EMNLP2023 paper "MolCA: Molecular Graph-Language Modeling with Cross-Modal Projector and Uni-Modal Adapter".☆13Dec 27, 2023Updated 2 years ago
- ☆11Aug 29, 2025Updated last year
- A LLM-based Agent Framework for Drug Discovery☆25Jan 11, 2026Updated 9 months ago
- MMCLKin, an attention consistency-guided multimodal and multiscale contrastive learning framework for efficient and accurate prediction o…☆10Oct 8, 2025Updated last year
- Official implementation for the paper "EBMDOCK: NEURAL PROBABILISTIC PROTEIN-PROTEIN DOCKING VIA A DIFFERENTIABLE ENERGY-BASED MODEL" (IC…☆14Apr 24, 2024Updated 2 years ago
- p-IgGen: A Generative Paired Antibody Language Model☆13May 6, 2025Updated last year
- 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.
- GPU-accelerated Quantitative Systems Pharmacology (QSP) ODE solvers.☆19Aug 5, 2026Updated 2 months ago
- AdaptiveFlow for Ligand Preparation (AFLP)☆10May 27, 2026Updated 5 months ago
- DrugGen: Advancing Drug Discovery with Large Language Models and Reinforcement Learning Feedback☆22May 22, 2025Updated last year
- Versatile Molecular Editing via Multimodal and Group-optimized Generative Learning☆26May 22, 2025Updated last year
- Official implementation for AAAI 2022 paper: "GeomGCL: Geometric Graph Contrastive Learning for Molecular Property Prediction".☆22Jul 11, 2022Updated 4 years ago
- Identifying peptide-receptor interactions using AlphaFold-Multimer☆29Sep 12, 2023Updated 3 years ago
- This is repository for "Automated transition state generation for mechanistic exploration in organic synthesis"☆15Sep 7, 2026Updated last month
- TAGMol: Target-Aware Gradient-guided Molecule Generation (ICML'24 ML4LMS Workshop)☆15Aug 29, 2024Updated 2 years ago
- Source code for Annotation-guided Protein Design with Multi-Level Domain Alignment. (KDD 2025)☆12Aug 11, 2025Updated last year
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- The official code for PDVN: Retrosynthetic Planning with Dual Value Networks (ICML 2023)☆34Apr 21, 2024Updated 2 years ago
- Serializing molecule 3D structures☆14Nov 27, 2024Updated last year
- A deep learning model for protein subcellular localization based on immunohistochemistry images☆10Oct 12, 2019Updated 7 years ago
- Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions☆12Apr 11, 2021Updated 5 years ago
- Antibody Langauge Ensemble Fusion - fuses antibody structural ensemble and language representation for property prediction☆14Apr 23, 2024Updated 2 years ago
- ☆14Aug 26, 2026Updated 2 months ago
- ☆15Feb 27, 2026Updated 8 months ago