structure-based explanation methods
☆29Apr 27, 2024Updated last year
Alternatives and similar repositories for Substructure-Mask-Explanation
Users that are interested in Substructure-Mask-Explanation are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- a multi-property optimization method.☆32Dec 10, 2024Updated last year
- source code for deppHop☆35Aug 19, 2022Updated 3 years ago
- ☆18Apr 11, 2023Updated 3 years ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆34Mar 24, 2025Updated last year
- ☆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.
- Fragment Linker Prediction Using Deep Encoder-Decoder Network for PROTAC Drug Design☆12Oct 2, 2023Updated 2 years ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆70Nov 20, 2023Updated 2 years ago
- Official code repository for the paper Molecule Generation with Fragment Retrieval Augmentation (NeurIPS 2024)☆30Apr 2, 2025Updated last year
- ☆17Sep 4, 2023Updated 2 years ago
- A deep learning framework for accurate reaction prediction and its application on high-throughput experimentation data☆18Aug 8, 2023Updated 2 years ago
- RDKit中文教程☆16Jun 21, 2020Updated 5 years ago
- MGA☆44Jan 15, 2021Updated 5 years ago
- K-BERT for molecular property prediction.☆31Jul 25, 2022Updated 3 years ago
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆293Feb 22, 2026Updated last month
- 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.
- [NeurIPS 24] Can LLMs Solve Molecule Puzzles? A Multimodal Benchmark for Molecular Structure Elucidation☆18Jan 2, 2026Updated 3 months ago
- ☆17Aug 31, 2022Updated 3 years ago
- UROP Project @ Coley Group☆27Jan 22, 2023Updated 3 years ago
- BERTOS: transformer for oxidation state prediction☆15Apr 18, 2025Updated 11 months ago
- ☆10Nov 17, 2020Updated 5 years ago
- This repository gathers the SchNet4AIM code along with some instructions and readme files.☆15Mar 13, 2024Updated 2 years ago
- An Image-enhanced Molecular Graph Representation Learning Framework (IJCAI 2024)☆18Dec 24, 2024Updated last year
- 致力于AI for science的交叉学科融合。☆11Aug 18, 2024Updated last year
- This repo contains the codes for our paper: Molecule Generation by Principal Subgraph Mining and Assembling.☆44Apr 24, 2024Updated last year
- Serverless GPU API endpoints on Runpod - Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- 【Nature Computational Science 2025🔥】Deep peak property learning for efficient chiral molecules ECD spectra prediction☆50Jan 12, 2025Updated last year
- ☆12Feb 28, 2024Updated 2 years ago
- This is the code of paper "De Novo Molecular Generation via Connection-aware Motif Mining". Zijie Geng, Shufang Xie, Yingce Xia, Lijun Wu…☆60Jan 7, 2025Updated last year
- Code and Data for the paper: Graph Sampling-based Meta-Learning for Molecular Property Prediction [IJCAI2023]☆20Jun 29, 2023Updated 2 years ago
- ☆43Nov 29, 2025Updated 4 months ago
- This repo contains data files and code used for tutorial MD00 at the MRS spring meeting 2023.☆13Mar 11, 2025Updated last year
- [ICLR 2024] Domain-Agnostic Molecular Generation with Chemical Feedback☆191Dec 17, 2024Updated last year
- Implementation for ICLR2024 Oral paper "Unified Generative Modeling of 3D Molecules with Bayesian Flow Networks"☆59Jun 4, 2024Updated last year
- Molecular Reinforcement Learning with Adaptive Intrinsic Reward for Goal-directed Molecular Generation.☆28Dec 2, 2025Updated 4 months ago
- 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.
- ☆12May 31, 2024Updated last year
- benchmarking AI-powered docking methods from the perspective of virtual screening☆34Dec 26, 2024Updated last year
- ☆13Jan 5, 2026Updated 3 months ago
- Deep learning model for predicting adsorption isotherms of MOFs☆16Oct 5, 2022Updated 3 years ago
- ☆24Nov 24, 2024Updated last year
- Prediction of metabolites formed by phase I and phase II xenobiotic metabolism.☆16May 25, 2022Updated 3 years ago
- Extract structure-functions from data using XAI and LLMs☆27Jan 20, 2025Updated last year