PhD candidate · Reymond Group, University of Bern

Alejandro Flores

I am a PhD in Chemoinformatics. So far most of my work has been in visualization tools, clustering algorithms, and open-source libraries that chemists, and pharma, actually use. Right now, mostly working on machine learning for drug discovery and Mech Interp.

current focus: TMAP 2.0, SmilesDrawer LLMs Mech Interp and Fine Tune

PythonPyTorchRDKitTriton/CUDATypeScript
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def writing(mode="build_in_public"):

Notebook posts and source-style essays are becoming the center of the site.

Work notes, algorithm writeups, and implementation logs.

Long-form posts use notebook cells when code, figures, and interactive outputs matter. Shorter essays keep the Literate source-file shape.

open /writing

2026-07-05 · source

REFUGIO postmortem

def projects(scale='billions'):

Selected systems from the CV-accurate project archive.

Published · J. Chem. Inf. Model. 2026

Chelombus

Drug discovery often starts with virtual libraries so large that nobody can inspect them molecule by molecule. Chelombus turns the 9.6B-molecule Enamine REAL set into a navigable map: similar molecules are grouped together, representative clusters become landmarks, and a chemist can drill down from the landscape to individual structures.

Manuscript in preparation, 2026

TMAP 2.0

Interactive maps for datasets too large to understand as tables.

inspect

Reymond Group · ~26k npm/week

SmilesDrawer

It turns molecular text strings into clean drawings in the browser.

inspect
Projects