
Laboratory of Artificial Chemical Intelligence at @EPFL | led by @pschwllr | AI-accelerated discovery and synthesis | part of @NCCR_Catalysis | team-run account
Lausanne, Switzerland
Joined October 2021
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Word of the day: 'WOMEN'. Our mothers, grandmas, sisters, aunts, girlfriends, daughters, mentors, leaders, teachers, scientists, engineers, artists, activists who raise, inspire and lead. We stand in awe of their strength and tenderness. Here's to WOMEN, every day, everywhere! 💝
Can you decode our special message? 🕵️♀️✨
P. S. HAPPY INTERNATIONAL WOMEN'S DAY to all the inspiring women out there! 👩🔬👩🎨👩🍳👩🏿💻👩🌾👩🚀👩🏻⚖️👩✈️💃🏾👩⚕️👩🏭🧓🏼🦸🏽♀️🧚♀️🤸♀️👷🏾♀️👩🏼🎤👩🎓🏋️♀️👮♀️🏄🏾♀️👩🏫👩🏽💼
P. P. S. Don't *see* the answer?👀 DW, our prof struggled too 😂@pschwllr
#EPFL #EPFLChem #InternationalWomensDay
❓How can we build AI agents that do what scientists actually do? Is scientific discovery merely a search problem?
🚀 Meet SAGA: Scientific Autonomous Goal-evolving Agents. Five discovery tasks across chemistry, biology & materials science, with wet-lab validation.
LIAC at EPFL retweeted
📢@tiago_medchem discusses the work by @JeffGuo__ and @pschwllr on TANGO, a reward function that augments molecular generative models to directly optimize for constrained synthesizability. nature.com/articles/s43588-0…
🔓rdcu.be/e7MRJ
LIAC at EPFL retweeted
📢💃It takes two to TANGO! @JeffGuo & @pschwllr present TANGO, a reward function that augments molecular generative models to directly optimize for constrained synthesizability. nature.com/articles/s43588-0…
🔓rdcu.be/e6C69
LIAC at EPFL retweeted
⚗️ Minerva, an AI developed by @SchwallerGroup with @EPFL_en and @Roche optimises chemical synthesis reactions. It soundly beats human intuition and can adapt to high-speed production.👇 horizons-mag.ch/2025/12/04/t…
LIAC at EPFL retweeted
This paper from Harvard and MIT quietly answers the most important AI question nobody benchmarks properly:
Can LLMs actually discover science, or are they just good at talking about it?
The paper is called “Evaluating Large Language Models in Scientific Discovery”, and instead of asking models trivia questions, it tests something much harder:
Can models form hypotheses, design experiments, interpret results, and update beliefs like real scientists?
Here’s what the authors did differently 👇
• They evaluate LLMs across the full discovery loop hypothesis → experiment → observation → revision
• Tasks span biology, chemistry, and physics, not toy puzzles
• Models must work with incomplete data, noisy results, and false leads
• Success is measured by scientific progress, not fluency or confidence
What they found is sobering.
LLMs are decent at suggesting hypotheses, but brittle at everything that follows.
✓ They overfit to surface patterns
✓ They struggle to abandon bad hypotheses even when evidence contradicts them
✓ They confuse correlation for causation
✓ They hallucinate explanations when experiments fail
✓ They optimize for plausibility, not truth
Most striking result:
`High benchmark scores do not correlate with scientific discovery ability.`
Some top models that dominate standard reasoning tests completely fail when forced to run iterative experiments and update theories.
Why this matters:
Real science is not one-shot reasoning.
It’s feedback, failure, revision, and restraint.
LLMs today:
• Talk like scientists
• Write like scientists
• But don’t think like scientists yet
The paper’s core takeaway:
Scientific intelligence is not language intelligence.
It requires memory, hypothesis tracking, causal reasoning, and the ability to say “I was wrong.”
Until models can reliably do that, claims about “AI scientists” are mostly premature.
This paper doesn’t hype AI. It defines the gap we still need to close.
And that’s exactly why it’s important.
LIAC at EPFL retweeted
Compared to state-of-the-art methods (e.g., MatterGen), MatInvent exhibits superior generation performance under property constraints while dramatically reducing the demand for property computation by up to 378-fold.
LIAC at EPFL retweeted
Thrilled to share our new work MatInvent, a general and efficient reinforcement learning workflow that optimizes diffusion models for goal-directed crystal generation. Thanks to @JeffGuo__ , @efssh , @pschwllr , @SchwallerGroup , @NCCR_Catalysis .
arxiv.org/abs/2511.03112
LIAC at EPFL retweeted
Exciting postdoc opportunity in the @SchwallerGroup at EPFL!
We're hiring a postdoc to advance ML-driven synthesis planning after Zlatko Joncev’s successful exit to co-found B-12 (YC '25) 🚀
Work on:
- LLMs for strategic synthesis planning
- Chemical reasoning at scale
- Building the next-gen framework for retrosynthesis
Our recent preprint shows that LLMs can guide synthesis planning with natural-language strategies — combining AI reasoning with traditional chemical tools (arxiv.org/abs/2503.08537).
Join us at the intersection of chemistry & AI. Up to 2 years. Based in Lausanne 🇨🇭
Apply: forms.fillout.com/t/nnxVE3Rc…
#ChemTwitter #MachineLearning #SynthesisPlanning #PostdocPosition
LIAC at EPFL retweeted
Check out the fantastic entries, adsKRK and DynoAgent, from the @SchwallerGroup's LLMs for Materials and Chemistry Applications Hackathon team!
From heterogeneous catalysis to proteins - MD simulations made simple and explainable 🚀
@efssh @XuanVuNguyen18 @6ojaHa Ryo, Salomé, Cassandra, and Jeremy. Proud of you!
Thanks for the global organisation, @BenBlaiszik!
#LLMHackathon #AIMat #AIChem
LIAC at EPFL retweeted
You don’t like molecular dynamics? We get it. That’s why at this year’s LLM hackathon for Chemistry and Materials Science, we built not one, but ✨two✨ AI agents for molecular dynamics 👇
LIAC at EPFL retweeted
High-dimensional linear mappings, or linear layers, dominate both the parameter count and inference cost in most deep learning models. We propose a general-purpose drop-in replacement with a substantially better capacity - inference cost ratio. Check it out!🧵
LIAC at EPFL retweeted
Psi-k @Psik_Network was intense & inspiring! Great to meet new & old faces (finally in 3D, not just 2D 😅)! Loved sharing our work on reactive interfaces on the big stage.
Hope our ideas help make sampling complex interfaces a bit easier. Soon more to come from @SchwallerGroup!
LIAC at EPFL retweeted
Out now! @pschwllr, @SchwallerGroup, @loic_roch, @VictorSabanza and colleagues provide guidelines and recommendations for when to use multi-fidelity Bayesian optimization over their single-fidelity counterparts
nature.com/articles/s43588-0…
🔓rdcu.be/exyUh
LIAC at EPFL retweeted
Burgenstock #bc_scs25 Editorial Board meeting @rebeccambuller @albrecht_lab @OlallaLab @KatayevL @HariGroupIISc R. Mulvey @EvaHeviaGroup @LACOUR_UNIGE @LcsoLab L. De Luca @HoogendoornLab @michal_juricek @SchwallerGroup F. Gallou and @GasserGroup
LIAC at EPFL retweeted
Generate property-optimized small molecules with 𝘴𝘵𝘦𝘦𝘳𝘢𝘣𝘭𝘦 𝘢𝘯𝘥 𝘨𝘳𝘢𝘯𝘶𝘭𝘢𝘳 synthesizability control - allowing complete user-flexibility to impose various reaction constraints!
Pre-print: arxiv.org/abs/2505.08774
Code: github.com/schwallergroup/sa…
(1/4)
LIAC at EPFL retweeted
🏔️GOLLuM is in the Swiss Alps 😱 but also at the #ICLR2025 World Models workshop! 👇
📍Peridot 201 & 206 🗓 Apr 28th, 12:00
🔗arxiv.org/abs/2504.06265
Fun fact: Tolkien’s mountains were Swiss-inspired. 🧙♂️✨
LIAC at EPFL retweeted
Learn how to render multiple molecules from a single multi-frame .xyz file in Blender! 🧪
Hands-on session recording from the AIChemist School: bridging explainable AI and chemistry. @SchwallerGroup
Watch here:
youtube.com/watch?v=aqolcc8Y…
More info:
github.com/schwallergroup/bl…
Quick maths 🧮: In a lab of 25 people from 15+ countries, what's the probability that two share the same birthday —🗓️ 25 April— and they're both at #ICLR2025 🇸🇬?
Drop your estimate below, or just wish @6ojaHa 🇷🇸 and @TheoNeukomm 🇨🇭 a huge happy birthday! 🎉🎂🥳🎁🍰
LIAC at EPFL retweeted
🚀 Honored to host Bojana from @SchwallerGroup at GreenDynamics this week for our GD AI Seminar Series!
She gave an inspiring talk on reframing Large Language Models as Bayesian optimizers for chemical discovery.
👏 Huge thanks to Bo
#AI #LLM #BayesianOptimization #ChemistryAI
LIAC at EPFL retweeted
🚨New preprint!
✨My precious✨ GOLLuM: GP-Optimized LLMs for Bayesian Optimization — the first of its kind!
LLMs as deep kernels in GPs jointly optimized via marginal likelihood → implicit metric learning, calibrated uncertainty & superior sampling 🚀
📄 arxiv.org/abs/2504.06265




























