☆38Oct 17, 2022Updated 3 years ago
Alternatives and similar repositories for ImDrug
Users that are interested in ImDrug are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- This is the implementation of our CVPR'23 paper On the Pitfall of Mixup for Uncertainty Calibration. In the paper, we conduct a series of…☆17Mar 19, 2023Updated 3 years ago
- ☆22Sep 24, 2022Updated 3 years ago
- This is the implementation of our CVPR'23 paper "Class-Conditional Sharpness-Aware Minimization for Deep Long-Tailed Recognition".☆22Dec 16, 2023Updated 2 years ago
- Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning☆13Jul 5, 2023Updated 2 years ago
- Repository for the code associated with the paper Impact of applicability domains by Maxime Langevin et al.☆13Feb 19, 2025Updated last year
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Code for Single-step Retrosynthesis model Retroprime☆41Apr 27, 2021Updated 5 years ago
- Extended Connectivity Interaction Features☆31Sep 23, 2021Updated 4 years ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- SE(3)-equivariant point cloud networks for virtual screening☆11Nov 1, 2022Updated 3 years ago
- Houses deployable code for the SCORCH scoring function and docking pipeline from the related publication: https://doi.org/10.1016/j.jare.…☆18Nov 29, 2022Updated 3 years ago
- [NeurIPS'23] Binary Classification with Confidence Difference☆10May 13, 2024Updated last year
- ☆22Jan 5, 2025Updated last year
- ☆20Jan 31, 2021Updated 5 years ago
- [KDD'22] Partial Label Learning with Discrimination Augmentation☆10May 21, 2024Updated last year
- 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.
- Optimization of binding affinities in chemical space for drug discovery☆36Jan 31, 2023Updated 3 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆58Mar 16, 2023Updated 3 years ago
- Implementation of iMolCLR: "Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast" in …☆20Aug 30, 2022Updated 3 years ago
- Scripts for running lsc model on other datasets☆13May 25, 2019Updated 6 years ago
- [ICML 2024] Learning with Complementary Labels Revisited: The Selected-Completely-at-Random Setting Is More Practical☆13May 12, 2024Updated last year
- An implementation using pytorch of the models presented in the Multi-View Data Generation Without View Supervision paper.☆13Sep 30, 2019Updated 6 years ago
- ☆10Apr 17, 2024Updated 2 years ago
- Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)☆61Jun 29, 2023Updated 2 years ago
- Code for "Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits"☆62Mar 7, 2023Updated 3 years ago
- 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.
- Bias-controlled 3D generative framework for structure-based ligand design☆17Nov 2, 2022Updated 3 years ago
- Automatically exported from code.google.com/p/acpype☆12May 11, 2015Updated 10 years ago
- ☆24Jul 5, 2023Updated 2 years ago
- Effective drug-target interaction prediction with mutual interaction neural network☆33May 8, 2022Updated 4 years ago
- ☆16Nov 19, 2021Updated 4 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Mar 17, 2023Updated 3 years ago
- Protein surface topographical mapping tool☆30Aug 17, 2023Updated 2 years ago
- ☆67May 25, 2021Updated 4 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆52Aug 3, 2021Updated 4 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.
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Aug 22, 2022Updated 3 years ago
- Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…☆24Dec 21, 2017Updated 8 years ago
- Code for LDLForests☆20Oct 4, 2018Updated 7 years ago
- Source code of a ICML2021 paper, A Bit More Bayesian: Domain-Invariant Learning with Uncertainty☆12Jan 20, 2022Updated 4 years ago
- Emerging Drug Interaction Prediction Enabled by Flow-based Graph Neural Network with Biomedical Network. Nature Computational Science. 20…☆30Oct 20, 2023Updated 2 years ago
- Deep learning for compound price prediction☆19Aug 22, 2024Updated last year
- scripts for parsing PDB, fasta, and GO☆16Oct 20, 2021Updated 4 years ago