☆19May 15, 2025Updated last year
Alternatives and similar repositories for SMILES-RL
Users that are interested in SMILES-RL are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- The official implementation of the paper "MotifRetro: Exploring the Combinability-Consistency Trade-offs in retrosynthesis via Dynamic Mo…☆11Jun 25, 2023Updated 2 years ago
- IBM Molecule Generation Experience (MolGX) is a tool to accelerate an AI-driven design of new materials.☆15Oct 26, 2022Updated 3 years ago
- ☆17Mar 25, 2025Updated last year
- Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition☆14Dec 30, 2022Updated 3 years ago
- ChemDataExtractor 2.1 that has been modified for extracting properties of molecular thermally-activated delayed fluorescent (TADF) materi…☆13May 23, 2025Updated 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.
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆87Aug 5, 2024Updated last year
- Optimizing blood-brain barrier permeation through Deep Reinforcement Learning for de novo drug design☆14Apr 22, 2021Updated 5 years ago
- PROTAC-Splitter is a machine learning framework designed for automated annotation of PROTAC substructures.☆26Jul 13, 2025Updated 11 months ago
- Efficient Learning of Message Passing Neural Networks for Molecular Property Production☆18Feb 23, 2020Updated 6 years ago
- ☆374May 24, 2025Updated last year
- ☆11May 27, 2022Updated 4 years ago
- VenomPred 2.0 API☆11Feb 4, 2026Updated 4 months ago
- A collection of frequency scale factors from various sources.☆15Mar 15, 2023Updated 3 years ago
- PCA and normal mode analysis of proteins☆21May 16, 2024Updated 2 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Elastic Network Contact Model (coarse-grained Normal Mode Analysis software)☆14Jul 29, 2017Updated 8 years ago
- Code and lecture materials for the "Data Science for Physicists" short course held at the 2025 Joint March and April Meetings☆21Mar 31, 2025Updated last year
- ☆17Sep 4, 2023Updated 2 years ago
- The first GANs-based omics-to-omics translation framework☆15Sep 5, 2023Updated 2 years ago
- GT4SD, an open-source library to accelerate hypothesis generation in the scientific discovery process.☆376Sep 18, 2025Updated 8 months ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆61Mar 16, 2023Updated 3 years ago
- A ready-to-use energy diagram drawing program☆13Nov 23, 2023Updated 2 years ago
- Predicting PROTAC protein degradation activity via machine learning.☆16Sep 17, 2025Updated 8 months ago
- Fully automated high-throughput MD pipeline☆97Mar 11, 2026Updated 3 months ago
- 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.
- Includes the SVD-based approximation algorithms for compressing deep learning models and the FPGA accelerators exploiting such approximat…☆17Mar 3, 2023Updated 3 years ago
- Fragment Linker Prediction Using Deep Encoder-Decoder Network for PROTAC Drug Design☆13Oct 2, 2023Updated 2 years ago
- RL-GraphINVENT is a platform for graph-based targeted molecular generation using graph neural networks and reinforcement learning. RL-Gra…☆79May 11, 2023Updated 3 years ago
- Cross-modal generation of molecules from gene expression inputs. (Briefings in Bioinformatics 2024)☆11May 3, 2025Updated last year
- ☆11Apr 11, 2023Updated 3 years ago
- Automatic MR based on PySCF☆18Jan 25, 2026Updated 4 months ago
- ☆15Aug 26, 2024Updated last year
- This repository gathers the SchNet4AIM code along with some instructions and readme files.☆15Mar 13, 2024Updated 2 years ago
- Sample-efficient Generative Molecular Design using Memory Manipulation☆86Apr 7, 2026Updated 2 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.
- MolKGNN is a deep learning model for predicting biological activity or molecular properties. It features in 1. SE(3)-invariance 2. confor…☆14Jan 22, 2024Updated 2 years ago
- Retrosynthesis planner☆63Jan 14, 2021Updated 5 years ago
- The official code for PDVN: Retrosynthetic Planning with Dual Value Networks (ICML 2023)☆32Apr 21, 2024Updated 2 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆51Mar 11, 2024Updated 2 years ago
- ICLR 2025 paper: 3DMolFormer: A Dual-channel Framework for Structure-based Drug Discovery☆31Apr 25, 2025Updated last year
- Lennard-Jones Molecular Dynamics for beginners☆15Sep 20, 2021Updated 4 years ago
- ☆70Mar 11, 2023Updated 3 years ago