jiachengxiong / ReactSeqLinks
☆25Updated 2 months ago
Alternatives and similar repositories for ReactSeq
Users that are interested in ReactSeq are comparing it to the libraries listed below
Sorting:
- Transformer-based model for chemical reactions☆86Updated 5 months ago
- ☆30Updated last year
- ☆70Updated last year
- ☆161Updated 2 years ago
- Official repository for MolCRAFT series☆118Updated 2 months ago
- ☆64Updated 4 years ago
- Papers about Structure-based Drug Design (SBDD)☆126Updated last month
- ☆62Updated last year
- ☆49Updated 3 years ago
- Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natura…☆68Updated 2 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆193Updated 7 months ago
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆125Updated last year
- This is the code of paper "De Novo Molecular Generation via Connection-aware Motif Mining". Zijie Geng, Shufang Xie, Yingce Xia, Lijun Wu…☆57Updated 9 months ago
- Precise reaction atom-to-atom mapping with LocalMapper☆42Updated 6 months ago
- A comprehensive repository dedicated to the collection and exploration of studies utilizing Large Language Models for molecular design, p…☆43Updated 2 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆173Updated 2 years ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆69Updated last year
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆72Updated last year
- Text mining of chemical reactions☆109Updated 11 months ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆81Updated last year
- Predicting Organic Reactivity with LocalTransform☆47Updated 6 months ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆190Updated 4 years ago
- ☆36Updated 6 months ago
- ☆34Updated 2 years ago
- ☆60Updated 2 years ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆198Updated 2 weeks ago
- ☆27Updated 2 years ago
- [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models☆50Updated last year
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆126Updated 3 years ago
- Official implementation of pre-training via denoising for TorchMD-NET☆97Updated 2 years ago