Andrés M Bran
@drecmb
PhD student @SchwallerGroup @EPFL | Previously intern @mpiMathSci. I like to travel sometimes! 🇨🇴
New version of ChemCrow out 🔥🔥 arxiv.org/abs/2304.05376 The LLM-powered chemistry assistant got major updates 💪 What's new? Robots synthesizing stuff, human/crow collaboration, novel molecules, safety, new evaluations + open source release! 🤩 See more 👇 1/8 #compchem
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… (1/4)
Hello from Singapore 🇸🇬! Thrilled to be at #ICLR2025 presenting our work on fragment-based drug discovery 🧩. We go beyond virtual screening with a generative, structure-aware approach. 📃 openreview.net/forum?id=bZW1H… 🔗 github.com/rneeser/Latent… A thread 🧵👇
Thrilled to present our new work on Reinforcement Learning for 3D Crystal Diffusion Generation in #AI4Mat at #ICLR2025 ! We show that RL can optimize diffusion models for goal-directed crystal generation. Thanks to @pschwllr and @SchwallerGroup ! openreview.net/forum?id=Ovxfr…
🔥 AutoAdsorbate 🔥 has been the workhorse of high throughput computation in heterogeneous catalysis modeling and ML @BASF for the previous few years. 🧵 Now it is available open source! #MatSci #CompChem Preprint: doi.org/10.26434/chemr… Code: github.com/basf/autoadsor…
AdsMT is finally out in @NatureComms 🥳 It is designed for rapid prediction of global minimum adsorption energy (GMAE) from surface graphs and adsorbate descriptors. Thanks to @XuHuang461675 , @pschwllr and @NCCR_Catalysis! Paper & code: nature.com/articles/s4146… @SchwallerGroup
Exciting new preprint! 🧪🤖 Our work shows how LLMs can steer search processes in chemistry! Great collaboration with: @drecmb @TheoNeukomm @d_armstr and @pschwllr in amazing @SchwallerGroup at @EPFL_en Check the demo for steerable retrosynthesis 🍿👇
We just released a preprint with my wonderful coworkers @drecmb @d_armstr @ZJoncev @pschwllr showcasing how LLMs can refine a search in the chemical space using natural language as their compass. Preprint can be found at arxiv.org/abs/2503.08537, more on that below: 1/🧵
LLMs are pretty bad at writing molecules, but quite good at analyzing mols and reactions! In our new work we use LLMs+search in chemical tasks, unlocking steerable synth. planning and mechanism prediction 🌟 1/ @TheoNeukomm @d_armstr @ZJoncev @pschwllr arxiv.org/abs/2503.08537