An atom-bond transformer-based message passing neural network for molecular property prediction.
☆37Mar 8, 2023Updated 3 years ago
Alternatives and similar repositories for ABT-MPNN
Users that are interested in ABT-MPNN are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Oct 31, 2023Updated 2 years ago
- ☆13Apr 14, 2022Updated 4 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- ☆49Jan 6, 2020Updated 6 years ago
- ☆13Jul 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.
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Aug 17, 2023Updated 2 years ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆27Apr 26, 2023Updated 2 years ago
- ☆28Mar 16, 2023Updated 3 years ago
- Methods of druglikeness prediction☆16Nov 7, 2022Updated 3 years ago
- An unofficial jax/haiku implementation of Crystal Graph Convolutional Neural Networks (CGCNN)☆10Dec 17, 2022Updated 3 years ago
- Official Code Repository for the paper "Mol-LLaMA: Towards General Understanding of Molecules in Large Molecular Language Model"☆30Sep 30, 2025Updated 6 months ago
- NMR structure elucidation☆20Jun 16, 2025Updated 9 months ago
- ☆16Mar 8, 2024Updated 2 years ago
- ☆11Dec 27, 2021Updated 4 years 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.
- Source codes for 'A baseline for reliable molecular prediction models via Bayesian learning'☆29Nov 16, 2020Updated 5 years ago
- MASS-SPEC ATTENDS TO DE NOVO MOLECULAR GENERATION☆20Sep 23, 2025Updated 6 months ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆50Mar 11, 2024Updated 2 years ago
- Source code for Single-step Retrosynthesis Prediction by Leveraging Commonly Preserved Substructures☆14Jun 9, 2023Updated 2 years ago
- Drug-Target Interactive Prediction Model using ChemBERTa and ProtBert☆16Oct 21, 2024Updated last year
- Explainer for black box models that predict molecule properties☆349Apr 1, 2026Updated last week
- Pytorch reimplementation of Molecule Attention Transformer, which uses a transformer to tackle the graph-like structure of molecules☆58Dec 2, 2020Updated 5 years ago
- Structured Multi-task Learning for Molecular Property Prediction, AISTATS'22 (https://proceedings.mlr.press/v151/liu22e.html)☆14Jul 6, 2022Updated 3 years ago
- ☆17Sep 14, 2022Updated 3 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Transformer-based model for chemical reactions☆94Jan 14, 2026Updated 3 months ago
- ☆286Jan 16, 2025Updated last year
- Codes for translating structural defects to atomic properties☆14Sep 12, 2022Updated 3 years ago
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆21Feb 20, 2025Updated last year
- ☆26Jan 17, 2024Updated 2 years ago
- A python package for computer-aid drug design.☆43Nov 21, 2025Updated 4 months ago
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Aug 18, 2024Updated last year
- Descriptor computation(chemistry) and (optional) storage for machine learning☆277Oct 26, 2024Updated last year
- MMGX: Multiple Molecular Graph eXplainable Discovery☆22Mar 27, 2026Updated 2 weeks ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30May 12, 2022Updated 3 years ago
- Platforms to predict reactivity for substitution reactions.☆22May 8, 2021Updated 4 years ago
- ☆12Jun 14, 2025Updated 10 months ago
- Official PyTorch Implementation of ADKF-IFT from Meta-learning Adaptive Deep Kernel Gaussian Processes for Molecular Property Prediction …☆10Jun 5, 2023Updated 2 years ago
- Visualize atom and non-atom attributions and SMILES strings☆50Apr 5, 2026Updated last week
- ChemCharts is a module that allows you to plot chemical space in various figure types☆16Sep 24, 2023Updated 2 years ago
- Three-dimensional force fields fingerprints☆27Jan 11, 2022Updated 4 years ago