Projects

In recent year generative models be it transfomer, diffusion, or flow networks, were applied to de novo design, docking, or linker design. Email me @s.pagel.1@research.gla.ac.uk

A LLM based multiagent framework to automatically parse, sanitize and validate chemical literature procedures. Given the link to a paper (and SI or whatever information) it automatically parses all synthetic procedures and stores them, as well as associated information into a Knowledge Graph. These are then translated into XDL and subsequently simulated, and if desired and ahrdware available even executed. Example

Computational Materials and Chemistry tools, though extremly powerful, are often times hidden behind hard to understand APIs, and thus in accessible to non-experts. As part of the LLM hackathon for Materials and Chemistry our project LangSim aims to tackle this exact problem. Making computational tools easily available in a Co-Pilot-style user experience for everyone to use. See our submission video here: LangSim is implemented as a ReAct Agent (Reason-Act) in LangChain, and easily installable as a python package....

Neural Cellular Automata in Chemistry Email me @s.pagel.1@research.gla.ac.uk

Quantifying evolution and selection on planetary Scale Email me @s.pagel.1@research.gla.ac.uk

SMARTS-patterns [1] are commonly used to find molecules that match a certain substructure. For example to filter molecules with substructures commonly considered to have toxicologically adverse effects in a drug design setting, or reactive groups to select potential reactants given a reaction template. Though SMARTS are mostly used for pattern matching in large-scale chemical libraries generating a SMARTS pattern to match a desired substructure often times turns out to be a tedious task....

Firefox Pomodoro Add-On I built a small Firefox pomodoro add-on in Javascript, allowing easy tracking of pomodoros completed, with a neat visual interface. The color code is inspired by Github with increasinlgy green colours with number of pomodoros completed. On hovering over a respective square, the number of completed pomodoros are shown and the time of a pomodoro and pause can be easily adjusted. German recipe Dataset scraped until 2022 This dataset contains over 45k cooking and baking recipes collected before 2022....