Structural optimization of drug molecules by generative deep learning.
☆16Apr 9, 2026Updated 3 months ago
Alternatives and similar repositories for incremental-clm
Users that are interested in incremental-clm are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Deep Learning for Molecular Property Prediction in the Foundation Model Era☆15May 6, 2026Updated 2 months ago
- MayaChemTools is a growing collection of Perl and Python scripts, modules, and classes to support a variety of day-to-day computational d…☆10Sep 1, 2020Updated 5 years ago
- GNN enabled surrogate modeling for chemical docking☆16Nov 3, 2022Updated 3 years ago
- Augmented Memory and Beam Enumeration implementation☆27Jun 9, 2024Updated 2 years ago
- AI-powered Virtual Screening☆94Jun 23, 2023Updated 3 years ago
- 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.
- ☆11Oct 1, 2021Updated 4 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- Official code repository for the paper titled "Efficient Molecular Conformer Generation with SO(3) Averaged Flow-Matching and Reflow" (IC…☆16Jan 8, 2026Updated 6 months ago
- Using a joint AE and property prediction model to estimate OOD molecules and quantify uncertainty☆27Apr 25, 2026Updated 2 months ago
- mordred web interface☆17Dec 9, 2022Updated 3 years ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆12Feb 22, 2024Updated 2 years ago
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated last year
- ☆24Jun 30, 2026Updated 3 weeks ago
- Code for "De novo molecular design with chemical language models"☆13Nov 10, 2021Updated 4 years ago
- 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.
- Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design☆20Jul 26, 2023Updated 2 years ago
- ☆15Feb 20, 2026Updated 5 months ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆62Mar 16, 2023Updated 3 years ago
- ☆18Dec 3, 2025Updated 7 months ago
- A universal structure-directed lead optimization☆76Jan 30, 2026Updated 5 months ago
- Combines FRESEAN mode analysis of a protein (based on a CG representation) with enhanced sampling using metadynamics☆16May 7, 2026Updated 2 months ago
- ☆17Sep 4, 2023Updated 2 years ago
- SE(3) Equivariant Flow Matching for Property-Guided Molecule Generation.☆61Jun 2, 2026Updated last month
- Tree-based visualization for high-dimensional data. Organizes similar items into interactive tree structures for any high-dimensional dat…☆34Jul 9, 2026Updated last week
- 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.
- ☆17Jun 12, 2026Updated last month
- benchmarking AI-powered docking methods from the perspective of virtual screening☆36Dec 26, 2024Updated last year
- Learning Structure-based Pocket Representations for Protein-Ligand Interaction Prediction☆36Aug 17, 2023Updated 2 years ago
- ☆135Jul 14, 2026Updated last week
- ☆179Apr 22, 2022Updated 4 years ago
- [Sci. Adv. 2026] The official repository of our paper "Steering Semi-flexible Molecular Diffusion Model for Structure-Based Drug Design w…☆32May 2, 2026Updated 2 months ago
- ☆17Jun 16, 2022Updated 4 years ago
- repository for "GPCRact: a hierarchical framework for predicting ligand-induced GPCR activity via allosteric communication modeling"☆24Apr 25, 2026Updated 2 months ago
- ☆77Feb 17, 2026Updated 5 months 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.
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆21Sep 25, 2024Updated last year
- ☆15Apr 14, 2023Updated 3 years ago
- Modifying Large Language Models for Directed Chemical Space Exploration☆21May 12, 2026Updated 2 months ago
- FeatureDock is a protein-ligand docking software guided by physicochemical feature-based local environment learning using Transformer☆42Oct 9, 2024Updated last year
- Energy minimization post-processing used in PoseBusters☆14Apr 4, 2025Updated last year
- KERMT is a pretrained graph neural network model for molecular property prediction.☆88Updated this week
- ☆26Mar 11, 2022Updated 4 years ago