Ross @rssrwn

PhD student at AstraZeneca and Chalmers University working on generative models for molecules. Computer Science undergrad at Imperial College. Gothenburg, Sweden Joined June 2024

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Yiming Qin @qinym710

2 months ago

🚀 Presenting #DeFoG: our discrete flow‑matching framework for graph generation! Catch our #ICML2025 oral presentation today (3:30 – 3:45 PM, in West Exhibition Hall C) and drop by the poster right after (4:30 –7:00). Come chat graphs & generative models! @manuelmlmadeira

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Simon Olsson @smnlssn

2 months ago

There's still time to apply to register for this years instance of the CHAIR Structured Learning workshop: ui.ungpd.com/Events/60bfc7b…

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Biology+AI Daily @BiologyAIDaily

2 months ago

PROTAC-Splitter: A Machine Learning Framework for Automated Identification of PROTAC Substructures 1. A new machine learning framework, PROTAC-Splitter, has been developed to automate the challenging task of identifying and annotating substructures within Proteolysis-targeting…

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Biology+AI Daily @BiologyAIDaily

2 months ago

Synthesizable by Design: A Retrosynthesis-Guided Framework for Molecular Analog Generation １．SynTwins is a new framework for generating synthetically accessible molecular analogs, bridging the gap between AI molecule design and lab synthesis—a persistent bottleneck in drug and…

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Ross @rssrwn

2 months ago

Very cool application of pre-trained chemical language models!

Biology+AI Daily @BiologyAIDaily

2 months ago

Very cool application of pre-trained chemical language models!

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Biology+AI Daily @BiologyAIDaily

3 months ago

Look mom, no experimental data! Learning to score protein-ligand interactions from simulations １．This work introduces Ligand Force Matching (LFM), a novel per-target scoring method for protein-ligand binding that learns from molecular dynamics (MD) simulations—no experimental…

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Luke Yun @luke_yun1

3 months ago

Pfizer and AstraZeneca’s FLOWR model generates ligands 70× faster with improved structural accuracy by conditioning on protein pocket shapes. The shift from diffusion to flow-based models like FLOWR shows promising gains in speed and precision for drug discovery.

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Simon Olsson @smnlssn

3 months ago

We are looking for someone to join the group as a postdoc to help us with scaling implicit transfer operators. If you are interested in this, please reach out to me through email. Include CV, with publications and brief motivational statement. RTs appreciated!

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Christopher Kolloff @chrisdkolloff

3 months ago

New preprint alert 🚨 How can you guide diffusion and flow-based generative models when data is scarce but you have domain knowledge? We introduce Minimum Excess Work, a physics-inspired method for efficiently integrating sparse constraints. Thread below 👇arxiv.org/abs/2505.13375

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Jason Wei @_jasonwei

4 months ago

Discriminator-generator gap seems to be the most important idea in AI for scientific innovation. With compute + clever search, anything that we can measure will be optimized. First up will be environments that can be verified quickly, with continuous reward, and at scale.…

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Aaron Havens @aaronjhavens

4 months ago

New paper out with FAIR(+FAIR-Chemistry): Adjoint Sampling: Highly Scalable Diffusion Samplers via Adjoint Matching We present a scalable method for sampling from unnormalized densities beyond classical force fields. 📄: arxiv.org/abs/2504.11713

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Simon Olsson @smnlssn

4 months ago

Registration for this years CHAIR Structured Learning Workshop is open. Speakers include: Klaus Robert Müller, Jens Sjölund, @AlexanderTong7, @JanStuehmer @ArnaudDoucet1, Marco Cuturi, @MartaBetcke, Elena Agliari, Beatriz Seoane, Alessandro Ingrosso, ui.ungpd.com/Events/60bfc7b…

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Juan Viguera Diez @viguera10

4 months ago

Excited to present our poster on Boltzmann Priors for Implicit Transfer Operators tomorrow at @iclr_conf! See you tomorrow at poster 13, 10-12:30.

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Kyle Tretina, Ph.D. @AllThingsApx

5 months ago

FLOWR sets a new benchmark for ligand generation. Trained on SPINDR, a curated 3D dataset fixing flaws in CROSSDOCKED, it outperforms PILOT with 70× speedup and higher pose fidelity.

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Simon Olsson @smnlssn

5 months ago

Check out cool new work from our group in collaboration with Pfizer and AstraZeneca, lead by Julian Cremer and Ross Irwin on FLOWR, a flow-based ligand generation approach, and highly sanitized benchmark dataset, SPINDR, for the SBDD community!