Lips: p-adic and singular phase space

I present new features of the open-source Python package lips, which leverages the newly developed pyadic and syngular libraries. These developments enable the generation and manipulation of massless phase-space configurations beyond real kinematics, defined in terms of four-momenta or Weyl spinors, not only over complex numbers ($\mathbb{C}$), but now also over finite fields ($\mathbb{F}_p$) and p-adic numbers ($\mathbb{Q}_p$). The package also offers tools to evaluate arbitrary spinor-helicity expressions in any of these fields. Furthermore, using the algebraic-geometry submodule, which utilizes Singular [1] through the Python interface syngular, one can define and manipulate ideals in spinor variables, enabling the identification of irreducible surfaces where scattering amplitudes have well-defined zeros and poles. As an example application, I demonstrate how to infer valid partial-fraction decompositions from numerical evaluations.

Building ML Tools Scientists Will Actually Use – Kemal's

MARCUS: Molecular Annotation and Recognition for Curating Unravelled Structures

The exponential growth of chemical literature necessitates the development of automated tools for extracting and curating molecular information from unstructured scientific publications into open-access chemical databases. Current optical chemical structure recognition (OCSR) and named entity recognition solutions operate in isolation, which limits their scalability for comprehensive literature curation. Here we present MARCUS (Molecular Annotation and Recognition for Curating Unravelled Structures), a tool to aid curators in performing literature curation in the field of natural products. This integrated web-based platform combines automated text annotation, multi-engine OCSR, and direct submission capabilities to the COCONUT database. MARCUS employs a fine-tuned GPT-4 model to extract chemical entities and utilises an ensemble approach integrating DECIMER, MolNexTR, and MolScribe for structure recognition. The platform aims to streamline the data extraction workflow from PDF upload to database submission, significantly reducing curation time. MARCUS bridges the gap between unstructured chemical literature and machine-actionable databases, enabling FAIR data principles and facilitating AI-driven chemical discovery. Through open-source code, accessible models, and comprehensive documentation, the web application enhances accessibility and promotes community-driven development. This approach facilitates unrestricted use and encourages the collaborative advancement of automated chemical literature curation tools. We dedicate MARCUS to Dr Marcus Ennis, the longest-serving curator of the ChEBI database, on the occasion of his 75th birthday.

Release 2025_03_1 (Q1 2025) Release · rdkit/rdkit

Release_2025.03.1 (Changes relative to Release_2024.09.1) Acknowledgements (Note: I'm no longer attempting to manually curate names. If you would like to see your contribution acknowledged with you...

Parallel Programming with MPI and OpenMP (4-Day Workshop)

Dive into the world of high-performance computing with our hands-on workshop, focusing on the programming models MPI and OpenMP. Gain practical experience with Message Passing Interface (MPI) basics and shared memory directives of OpenMP through interactive sessions in C or Fortran. Agenda: A preliminary course outline can be found here. Location: Takes place at the computing centre of the University of Mainz. Detailed travel directions will be provided to accepted participants in advance....