
Radoslav Krivak
225 posts

Radoslav Krivak
@rdkbio
🧬 Structural Bioinformatics | 💊 AI/ML for Drug Discovery | Geometric DL 🔬 @IOCBPrague, prev. PhD @cusbg @matfyz


Today we're announcing ESMFold2, an open scientific engine to power prediction, design, and discovery across protein biology. The new model delivers state of the art performance on protein interactions, especially antibodies, a critical modality for therapeutics. We have designed and validated miniprotein binders and single chain antibodies across five therapeutic targets that are important in cancer and immunology. We are seeing very high success rates, and affinities at levels consistent with therapeutic activity. We’re also releasing an atlas of 6.8 billion proteins, and 1.1 billion predicted structures. ESMFold2 is built on a state of the art language model that has been trained on billions of protein sequences. A world model of protein biology emerges through language modeling. We’ve used the techniques of mechanistic interpretability developed to understand large language models to understand the concepts ESM uses to represent proteins. The model’s representation space has a compositional organization of features across scales, levels of complexity, and abstraction, that reflects and mirrors the understanding of protein biology developed through a century of empirical science. This understanding emerges without prior knowledge, just from language modeling of protein sequences. Language models are becoming a powerful substrate to understand and program biology. The design of protein interactions is one of the most fundamental problems in biophysics, and has critical implications for the discovery of new medicines. A simple gradient based search with the model was able to discover high-affinity protein binders. I'm excited by the potential this has to accelerate basic science and the understanding of proteins. And especially for the new avenues it opens up for therapeutic design and medicine.








I'm excited to share our ICLR paper on how leveraging decomposability can enable more efficient scientific design, with @jlistgarten and @svlevine. We were motivated by protein design in particular. Check out the blog post: james-bowden.github.io/dado/.



I packaged up the "autoresearch" project into a new self-contained minimal repo if people would like to play over the weekend. It's basically nanochat LLM training core stripped down to a single-GPU, one file version of ~630 lines of code, then: - the human iterates on the prompt (.md) - the AI agent iterates on the training code (.py) The goal is to engineer your agents to make the fastest research progress indefinitely and without any of your own involvement. In the image, every dot is a complete LLM training run that lasts exactly 5 minutes. The agent works in an autonomous loop on a git feature branch and accumulates git commits to the training script as it finds better settings (of lower validation loss by the end) of the neural network architecture, the optimizer, all the hyperparameters, etc. You can imagine comparing the research progress of different prompts, different agents, etc. github.com/karpathy/autor… Part code, part sci-fi, and a pinch of psychosis :)

We need more evangelion computer interfaces






Today in Utrecht a grim milestone was marked; for the 2nd year in a row, a Dutch activist group laid out children’s shoes & read aloud the names & ages of the children who have been killed by the Israelis in Gaza. Today they read 19k names. It took almost 6 hours.




SynthonGPT delivers up to 3.1× more unique scaffolds than established tools while maintaining higher chemical diversity.




