PyTorch Geometric Signed Directed is a signed/directed graph neural network extension library for PyTorch Geometric.

Hamiltonian Diversity

This is Clinfo.AI Demo Instruction

clinical trial outcome prediction with language models

Repo for Zero-Shot Clinical Trial Patient Matching paper

Clinical Trials Search Engine for Information Retrieval and Recommender System Project

Redefining Medical Search: The convergence of LLMs and Knowledge Bases. This project harnesses Large Language Models and a structured Knowledge Base for superior clinical trial searches, focusing o…

A foundation model for knowledge graph reasoning

SELFormer: Molecular Representation Learning via SELFIES Language Models

Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer

Computation of features of peptides and proteins

To combat a continuous specialization of datasets to what is already known, Cancels aims to identify areas in the chemical compound space that fall short and suggests additional experiments that he…

Utilities for CASP

Uncertainty-aware prediction of chemical reaction yields with graph neural networks

Example scripts using the CSD Python API

ML tools that we use internally and which you may find useful too.

Open-source tool for synthons-based library design.