Code for "An adaptive graph learning method for automated molecular interactions and properties predictions".
☆40Jan 14, 2023Updated 3 years ago
Alternatives and similar repositories for GLAM
Users that are interested in GLAM are comparing it to the libraries listed below
Sorting:
- Bias-controlled 3D generative framework for structure-based ligand design☆17Nov 2, 2022Updated 3 years ago
- Molecular Dynamic Graph Neural Network☆20Aug 5, 2021Updated 4 years ago
- MGA☆44Jan 15, 2021Updated 5 years ago
- ☆10Feb 21, 2022Updated 4 years ago
- Implementation of MolSearch paper☆23Sep 9, 2023Updated 2 years ago
- Molecule Optimization via Fragment-based Generative Models☆43Apr 4, 2023Updated 2 years ago
- ☆13Dec 29, 2022Updated 3 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆28Feb 11, 2026Updated 3 weeks ago
- ☆12Nov 15, 2020Updated 5 years ago
- Contains results and data from Augmented Transformer article☆39Jul 31, 2020Updated 5 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 2022Updated 4 years ago
- Code for paper "TrimNet: learning molecular representation from triplet messages for biomedicine "☆59Jun 29, 2023Updated 2 years ago
- Implementation of reaction condition prediction with Parrot☆20Nov 16, 2023Updated 2 years ago
- Effective drug-target interaction prediction with mutual interaction neural network☆33May 8, 2022Updated 3 years ago
- ☆28Aug 20, 2022Updated 3 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆201Feb 12, 2023Updated 3 years ago
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆40Jun 6, 2025Updated 8 months ago
- ☆30Feb 5, 2024Updated 2 years ago
- Graph neural network (GNN) for molecular property prediction (3D structure)☆104Nov 28, 2020Updated 5 years ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆47Jun 21, 2023Updated 2 years ago
- Official implementation for AAAI 2022 paper: "GeomGCL: Geometric Graph Contrastive Learning for Molecular Property Prediction".☆22Jul 11, 2022Updated 3 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Aug 22, 2022Updated 3 years ago
- ☆63Oct 25, 2022Updated 3 years ago
- Code for Single-step Retrosynthesis model Retroprime☆40Apr 27, 2021Updated 4 years ago
- ☆41Nov 10, 2020Updated 5 years ago
- Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design☆20Jul 26, 2023Updated 2 years ago
- substructure search in large combinatorial spaces using openchemlib☆23Feb 25, 2026Updated last week
- TransformerCPI: Improving compound–protein interaction prediction by sequence-based deep learning with self-attention mechanism and label…☆153Jun 30, 2022Updated 3 years ago
- PIGNet source code☆55Feb 13, 2022Updated 4 years ago
- generative model for drug discovery☆64Oct 25, 2025Updated 4 months ago
- A novel hybrid method for generating molecules with desired property scores.☆42Oct 26, 2021Updated 4 years ago
- Interpretable PROTAC degradation prediction with structure-informed deep ternary attention framework☆12Oct 6, 2025Updated 4 months ago
- 👑 A lightweight molecular dynamics pipeline for running protein simulations on portable hardware☆30Feb 9, 2026Updated 3 weeks ago
- AutoGraph: autonomous graph based clustering of metabolite conformations☆12Mar 25, 2022Updated 3 years ago
- Data and code required to reach the main conclusions of the fastsmcg paper☆10Sep 19, 2023Updated 2 years ago
- ☆11Aug 3, 2023Updated 2 years ago
- The code corresponding to Transfer Learning for a Foundational Chemistry Model☆12Dec 5, 2023Updated 2 years ago
- This is a code for compound-protein interaction (CPI) prediction based on a graph neural network (GNN) for compounds and a convolutional …☆166Nov 28, 2020Updated 5 years ago