Chenru Duan
@chenru_duan
Founder& CTO @DeepPrinciple; ex-Microsoft | Ph.D. @KulikGroup @MITChemistry | #AI4Science workshop organizer.
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New paper alert: React-OT: Optimal Transport for Generating Transition State in Chemical Reactions (arxiv.org/abs/2404.13430). React-OT formulates TS search as a transport problem, approaching chemical accuracy while taking only 0.5 seconds in inference on a single GPU. #compchem
We are excited to announce the Symposium on "Atomistic and Generative Modeling for Materials Chemistry and Closed-Loop Design" at the Materials Research Society (MRS) Spring 2026 Meeting & Exhibit in Honolulu, Hawaii. Co-organized by @zhongpc , Nongnuch Artrith, @realadityanandy,…
Thrilled to be on the cover of JACS! @ACSPublications LLM‑EO (LLMs + evolutionary optimization) designs transition‑metal complexes, surfacing top candidates and novel ligands from a 1.37M space. pubs.acs.org/doi/10.1021/ja… From cover to frontier—Deep Principle keeps driving GenAI…
🔥Tremendous progress in applying AI to MOFs has emerged in just a few years. Agents can now propose and even help synthesize new materials. 📄Our new perspective preprint asks: where are we today, what challenges remain, and what promises lie ahead for AI-designed MOFs🌍⚡
This is so mit🤣I feel like I can imaging seeing at lobby 10
☕ From the lab bench to your morning cup — when science meets coffee!📖 Featured on the MIT homepage: news.mit.edu/2025/new-iron-… @jaklenec @RhodaZhang @erika_ywang @MIT @kochinstitute @zhiling_zheng @WenhaoGao1 @BobLanger
b-12 (b12-labs.com) is building AI agents that help chemists design experiments and automatically run them on lab robots. They turn months of manual chemistry work into minutes of automated execution. Congrats on the launch @drecmb & @ZJoncev! ycombinator.com/launches/O3V-b…
🚀Excited to share that CRISPR-GPT is now published in Nature Biomedical Engineering @natBME! What if any researcher could design gene editing experiments through simple conversation—no specialized training required and done within minutes? We just made this a reality. 🤖 How…
I'll be sitting down for a chat with Chenru Duan, founder of @DeepPrinciple this afternoon. We'll be talking about topics including how to benchmark LLMs for scientific tasks and journey from academia to startup. Anything you'd like to hear about? x.com/chenru_duan/st…
🔥 Hot off the press in Advanced Science! We pit 7 ML interatomic potentials against React-OT, a diffusion model, and show generative AI makes TS search faster, cheaper, smarter. 🚀 Why it matters👇 • Again, a low MAE on energy and force is not all we need for locating…
Bye Qwen3-235B-A22B, hello Qwen3-235B-A22B-2507! After talking with the community and thinking it through, we decided to stop using hybrid thinking mode. Instead, we’ll train Instruct and Thinking models separately so we can get the best quality possible. Today, we’re releasing…
Thrilled to be awarded the 2024 @ChenInstitute and @ScienceMagazine Prize for AI Accelerated Research! This is a huge recognition for our past work on structure prediction foundation models, and the path ahead to pursue further. Looking forward to presenting more this October!
Congratulations to the winners of the 2024 Chen Institute and @ScienceMagazine AI Prize! Winners share $50,000 in cash awards and their research essays will be published in Science. Learn more about grand prize winner @ZhuoranQ and finalists @Roobaert_Alizee and @neuronair here:…
🔥 Hot off the press in Advanced Science! We pit 7 ML interatomic potentials against React-OT, a diffusion model, and show generative AI makes TS search faster, cheaper, smarter. 🚀 Why it matters👇 • Again, a low MAE on energy and force is not all we need for locating…
🚨 Postdoc Hiring: I am looking for a postdoc to work on rigorously evaluating and advancing the capabilities and safety of computer-use agents (CUAs), co-advised with @ysu_nlp @osunlp. We welcome strong applicants with experience in CUAs, long-horizon reasoning/planning,…
AI for Science will be returning to @NeurIPSConf 2025! We aim to bring together scientists and AI researchers to discuss the reach and limits of AI for Scientific Discovery 🚀 📖 Workshop submission deadline: Aug 22 💡 Dataset proposal competition: more details coming soon
If you have ideas fallen under the scope of iterative scienitific discovery, let me know!
🚀🔬 Introducing SDE-Harness: The Scientific Discovery Evaluation Framework A discovery-first, open-source toolkit built to accelerate LLM-driven scientific research and amplify discovery. Why SDE-Harness? Scientific discovery is an iterative process to search for hypotheses…
🆕 LLM-EO @DeepPrinciple now hot off the press in @J_A_C_S! We marry Large Language Models with evolutionary optimization, LLM-EO, for hands-free design of transition-metal complexes. Why it matters • Sample-efficient: just 200 evaluations net 8 / 20 global top-scoring Pd(II)…
🎉 We’re thrilled to announce that Deep Principle has been selected as a 2025 World Economic Forum Technology Pioneer! 🌍 Each year, the WEF recognizes early-stage companies poised to make a significant impact on business and society. We’re proud to be recognized alongside…
Who said #chemistry has revealed all its secrets? Just when we thought we knew everything about good old nitrogen, scientists report a new and fascinating allotrope in @Nature. nature.com/articles/s4158…
[1/9]🚀Excited to share our new work, RNE! A plug-and-play framework for everything about diffusion model density and control: density estimation, inference-time control & scaling, energy regularisation. More details👇 Joint work with @jmhernandez233 @YuanqiD, Francisco Vargas
![JiajunHe614's tweet image. [1/9]🚀Excited to share our new work, RNE! A plug-and-play framework for everything about diffusion model density and control: density estimation, inference-time control & scaling, energy regularisation. More details👇
Joint work with @jmhernandez233 @YuanqiD, Francisco Vargas](https://pbs.twimg.com/media/GtQ_FbnWMAA2KAt.png)
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