KDD-23 Automated 3D Pre-Training for Molecular Property Prediction
☆11Jul 6, 2023Updated 3 years ago
Alternatives and similar repositories for 3D-PGT
Users that are interested in 3D-PGT are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Official implementation for Learning Invariant Molecular Representation in Latent Discrete Space (NeurIPS 2023)☆24Oct 16, 2023Updated 3 years ago
- Assessing Boltz-2 performance for the binding classification of docking hits☆11Jan 5, 2026Updated 10 months ago
- Resources About Student Cognitive Modeling☆14Aug 1, 2024Updated 2 years ago
- [EMNLP 2023] ReLM: Leveraging Language Models for Enhanced Chemical Reaction Prediction.☆23Jan 28, 2024Updated 2 years ago
- Temporal executor for the Pi coding agent: kill the worker mid-turn and another machine finishes it.☆16Oct 30, 2026Updated last week
- 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.
- RetroBridge: Markov Bridge Model for Retrosynthesis Planning☆36Mar 26, 2024Updated 2 years ago
- [NeurIPS'23] Source code of "Data-Centric Learning from Unlabeled Graphs with Diffusion Model": A data-centric transfer learning framewor…☆22Jun 4, 2025Updated last year
- Implementation of Fragment-based Pretraining and Finetuning on Molecular Graphs (NeurIPS 2023)☆24Jun 10, 2024Updated 2 years ago
- ☆14Dec 26, 2024Updated last year
- ☆15Jul 7, 2026Updated 3 months ago
- Pharmacophore tool based on OpenEye toolkits☆10Feb 22, 2016Updated 10 years ago
- See the official code and checkpoints for "Timer: Generative Pre-trained Transformers Are Large Time Series Models"☆16Aug 19, 2024Updated 2 years ago
- ☆14Apr 13, 2026Updated 6 months ago
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆33Sep 14, 2024Updated 2 years ago
- 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.
- 📱 移动端优先的模拟软键盘,欢迎 Fork,访问右侧链接查看一点儿 Demos 🏗☆14Feb 15, 2022Updated 4 years ago
- LamNet: an Alchemical-Path-Aware Graph Neural Network to Accelerate Binding Free Energy Calculation☆14Jul 10, 2025Updated last year
- Repository for AAAI 2024 paper "MolTailor: Tailoring Chemical Molecular Representation to Specific Tasks via Text Prompts"☆24Apr 20, 2024Updated 2 years ago
- Triplet Graph Transformer☆54Sep 17, 2025Updated last year
- CardioGenAI: A Machine Learning-Based Framework for Re-Engineering Drugs for Reduced hERG Liability☆11Jul 14, 2024Updated 2 years ago
- ☆23Jan 31, 2025Updated last year
- A PyTorch-based suite of deep unsupervised clustering algorithms☆13Jul 28, 2026Updated 3 months ago
- A lightweight, automated multi-model process for rapid agent-skill improvement with adversarial cross-model review.☆19Oct 22, 2026Updated 2 weeks ago
- Experiment-driven improvement of agent skills and code: evaluate candidates, keep measured gains and revert regressions in autonomous or …☆20Sep 20, 2026Updated last month
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Pretty quick code for regular (continuous time, Markovian) SIR on networks☆10Mar 22, 2021Updated 5 years ago
- Repo for "AutoTrainess: Teaching Language Models to Improve Language Models Autonomously"☆22Aug 3, 2026Updated 3 months ago
- A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23☆35Mar 29, 2024Updated 2 years ago
- Blind A/B testing for AI agent skills, .cursorrules, CLAUDE.md, and system prompts. Detects placebo and harmful instructions.☆29Updated this week
- Unified 2D and 3D Pre-Training of Molecular Representations☆30Jun 30, 2022Updated 4 years ago
- An efficient method for the conversion from internal to Cartesian coordinates that utilizes the platform-agnostic JAX Python library.☆21Jun 12, 2024Updated 2 years ago
- ☆10Dec 26, 2023Updated 2 years ago
- Fragment Linker Prediction Using Deep Encoder-Decoder Network for PROTAC Drug Design☆13Oct 2, 2023Updated 3 years ago
- ☆13Feb 9, 2023Updated 3 years ago
- 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.
- A graph neural network based approach to impute missing Hi-C reads.☆10Jul 28, 2023Updated 3 years ago
- [TMLR] Unsupervised Network Embedding Beyond Homophily (https://arxiv.org/abs/2203.10866) Resources☆11Mar 21, 2023Updated 3 years ago
- ☆18Apr 7, 2026Updated 6 months ago
- ☆25Jul 5, 2023Updated 3 years ago
- Source code for the "Computationally Tractable Riemannian Manifolds for Graph Embeddings" paper☆37Jun 11, 2020Updated 6 years ago
- Manipulate KEGG networks as NetworkX objects in in Python☆10Jan 21, 2022Updated 4 years ago
- ☆12Aug 7, 2024Updated 2 years ago