The official codebase of the paper "Chemical language modeling with structured state space sequence models"
☆90Aug 1, 2024Updated last year
Alternatives and similar repositories for s4-for-de-novo-drug-design
Users that are interested in s4-for-de-novo-drug-design are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆212Feb 15, 2025Updated last year
- Target-aware Variational Auto-encoders for Ligand Generation with Multimodal Protein Representation Learning☆33May 17, 2024Updated 2 years ago
- ☆42Mar 26, 2025Updated last year
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Aug 18, 2024Updated last year
- ICLR 2025 paper: 3DMolFormer: A Dual-channel Framework for Structure-based Drug Discovery☆32Apr 25, 2025Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Augmented Memory and Beam Enumeration implementation☆27Jun 9, 2024Updated 2 years ago
- ☆13Jul 5, 2024Updated 2 years ago
- CPSign - an open source modeling software made for QSAR, written in Java☆15Aug 17, 2024Updated last year
- Implementation of IDOLpro: Guided Multi-objective Generative AI to Enhance Structure-based Drug Design.☆15Jun 4, 2025Updated last year
- ☆20Apr 12, 2024Updated 2 years ago
- ☆12Oct 9, 2024Updated last year
- Chemical Science 2023: An equivariant generative framework for molecular graph-structure Co-design☆10Jun 18, 2023Updated 3 years ago
- DrugHIVE: Structure-based drug design with a deep hierarchical generative model☆113Oct 31, 2024Updated last year
- Thompson Sampling☆81May 7, 2025Updated last year
- 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.
- ☆58Mar 14, 2024Updated 2 years ago
- ☆28Oct 31, 2022Updated 3 years ago
- Optimizing blood-brain barrier permeation through Deep Reinforcement Learning for de novo drug design☆14Apr 22, 2021Updated 5 years ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆50Jun 5, 2026Updated last month
- Code for "Theoretical Foundations of Deep Selective State-Space Models" (NeurIPS 2024)☆17Jan 7, 2025Updated last year
- Code for the paper "Stack Attention: Improving the Ability of Transformers to Model Hierarchical Patterns"☆18Mar 15, 2024Updated 2 years ago
- Efficient PScan implementation in PyTorch☆17Jan 2, 2024Updated 2 years ago
- ☆19Sep 14, 2022Updated 3 years ago
- PharmacoForge: Generates pharmacophores conditioned on a protein pocket using a diffusion model☆16Jan 6, 2026Updated 6 months 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.
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆31Jun 9, 2026Updated last month
- ☆11May 25, 2026Updated last month
- ☆31Oct 29, 2023Updated 2 years ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson.☆19Jun 26, 2026Updated 3 weeks ago
- ☆14May 9, 2024Updated 2 years ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30May 12, 2022Updated 4 years ago
- ☆42Jun 3, 2025Updated last year
- De novo drug design with deep interactome learning☆42Mar 20, 2026Updated 4 months ago
- Consensus pharmacophore for Drug Design☆15Aug 22, 2025Updated 10 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Code for "De novo molecular design with chemical language models"☆17Nov 10, 2021Updated 4 years ago
- ☆20May 25, 2026Updated last month
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- ☆14Apr 12, 2026Updated 3 months ago
- Parallel Associative Scan for Language Models☆18Jan 8, 2024Updated 2 years ago
- ☆60May 9, 2025Updated last year
- PyTorch implementation for PaLM: A Hybrid Parser and Language Model.☆10Jan 7, 2020Updated 6 years ago