Alright folks, finally found my credentials back there, I'll try to provide our weekly group mechanisms and retrosynthesis problems at Rouen univ.
Can you guess the structure of A,B,C,D ?
I'll upload the source in the upcoming week. Have a nice weekend
#mechanisms #retrosynthesis #organicchemistry

AI Retrosynthesis Falters on Low Synthetic Accessibility | Idées Moléculaires

AI retrosynthesis shines on easy routes but stalls when synthetic accessibility drops—hard molecules still beat smart models. ⚗️🤖 What’s your experience? Read more → Idées Moléculaires ↗ #chemistry #ai #retrosynthesis

idees.moleculair.es/retrosynthesis

FragmentRetro Introduces Quadratic-Complexity Retrosynthesis Method

FragmentRetro runs in quadratic time O(h^2) and was tested on the PaRoutes, USPTO‑190 and natural‑product benchmarks, overall achieving high solved rates. getnews.me/fragmentretro-introduces... #fragmentretro #retrosynthesis #ai

Retrieval‑Retro: AI‑Driven Inorganic Retrosynthesis

Retrieval‑Retro, an AI system for inorganic retrosynthesis with source code on GitHub, outperforms baseline models by identifying more novel and chemically plausible synthesis routes. getnews.me/retrieval-retro-ai-drive... #inorganicchemistry #retrosynthesis #ai

We match state-of-the-art models in top-k accuracy in #retrosynthesis on #uspto-50k while unlocking diffusion features like inpainting and inference-time guidance.

We focus on diffusion for #GraphTranslation: i.e. we want to generate a graph conditioned on another graph
with all the benefits of diffusion (diversity, inference time guidance, etc).

A clear application for this setup is #retrosynthesis, where we predict a set of reactants given a product.

👉 Are you interested in #diffusion for graphs?
👉 Do you want to know more about the limitations of #equivariant models?
👉 Curious about one of the latest models in #retrosynthesis?

Checkout this 🧵 and come chat with me or
@severi-rissanen.bsky.social anytime at #ICLR2025

minChemBio: Expanding Chemical Synthesis with Chemo-Enzymatic Pathways Using Minimal Transitions Chemo-enzymatic pathway design aims to combine the strengths of enzymatic with chemical synthesis to traverse biomolecular design space more efficiently. While chemical reactions often struggle with r...

Our MMLI team at Penn State University just published a new paper - minChemBio - to expand chemical synthesis with chemoenzymatic pathways using minimal transitions! Congratulations, Mohit Anand, Vikas Upadhyay and Costas Maranas! doi.org/10.1021/acss...
#NSFstories #AI #chemistry #retrosynthesis

This fragmentation limits reproducibility, slows #innovation, and hinders AI-driven discovery in areas like reaction optimization and #retrosynthesis.

So, what’s the solution? We need: 👇

@samblau.bsky.social, Brett Savoie (Notre Dame), and I are organizing a symposium for @amerchemsociety.bsky.social Fall 2025 called "Chemical Reaction Networks, Retrosynthesis, and Reaction Prediction" under @acscomp.bsky.social.

#reactionnetwork #CRN #retrosynthesis 🧪 ⚗️ #CompChem

Here we will post on the development of the Nordic Retrosynthesis Challenge starting in Spring 2025 in the Nordic Countries (Denmark, Sweden, Norway and Finnland)! #Retrosynthesis #Chemistry #OrganicChemistry