From 69b4d6bce6f3ffa904105b340261c553f4adbe4a Mon Sep 17 00:00:00 2001
From: cdcarchive <10828132+JacopoTeneggi@users.noreply.github.com>
Date: Mon, 15 Jun 2026 21:51:32 -0400
Subject: [PATCH 1/4] Add Agent Rosetta blog post
---
_posts/2026-06-15-agent-rosetta.md | 140 ++++++++++++++++++
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create mode 100644 images/blog/agent-rosetta/fixed-backbone-sequence-design-performance.jpg
create mode 100644 images/blog/agent-rosetta/logo.jpg
create mode 100644 images/blog/agent-rosetta/md.mp4
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create mode 100644 images/blog/agent-rosetta/overview.jpg
create mode 100644 images/blog/agent-rosetta/pack-ncaa-grid.jpg
create mode 100644 images/blog/agent-rosetta/pack-ncaa-performance.jpg
diff --git a/_posts/2026-06-15-agent-rosetta.md b/_posts/2026-06-15-agent-rosetta.md
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+---
+layout: post
+title: "Protein Design with Agent Rosetta: A Case Study for Specialized Scientific Agents"
+authors: Jacopo Teneggi, SM Bargeen Alam Turzo, Tanya Marwah, Alberto Bietti, P. Douglas Renfrew, Vikram Khipple Mulligan, Siavash Golkar
+shorttitle: "Protein Design with Agent Rosetta"
+date: 2026-06-15 12:00
+smallimage: agent-rosetta/logo.jpg
+image: agent-rosetta/logo.jpg
+blurb: An LLM agent to execute protein-design tasks with RosettaScripts.
+shortblurb: An LLM agent to execute protein-design tasks with RosettaScripts.
+splashimage: /images/blog/agent-rosetta/logo.jpg
+link: https://arxiv.org/pdf/2603.15952
+github_link: https://github.com/PolymathicAI/agent-rosetta
+permalink: /blog/agent-rosetta/
+---
+
+When the *reasoning* power of large language models (LLMs) is combined with AI agents that can write, debug, and execute code through iterative feedback, new opportunities emerge for addressing scientific problems beyond the reach of current machine learning (ML) models.
+
+Many existing AI agents for science focus on high-level tasks such as literature review, hypothesis generation, or experimental planning. But can AI agents directly operate specialized scientific software and participate in real scientific workflows?
+
+*Protein design provides an ideal test case.*
+
+---
+
+## **Why Protein Design Is a Challenging Task**
+
+Protein design and more generally, heteropolymer design play important roles in drug development, enzyme engineering, and nanomaterials.
+
+Recent machine learning models such as [AlphaFold](https://deepmind.google/blog/putting-the-power-of-alphafold-into-the-worlds-hands/), [ESMFold](https://biohub.ai/esm/protein/), [RFdiffusion](https://www.bakerlab.org/2023/07/11/diffusion-model-for-protein-design/), and [ProteinMPNN](https://www.bakerlab.org/2022/09/16/proteinmpnn-excels-at-creating-new-proteins/) have made strides in the field. However, these approaches are typically specialized for narrow tasks and are largely restricted to the twenty canonical amino acids found in nature.
+
+Still, one of the most versatile platforms for protein design remains [Rosetta](https://rosettacommons.org/), a widely used physics-based software suite for protein and heteropolymer design, capable of modeling molecular systems beyond the scope of modern machine learning models.
+
+The challenge is that while Rosetta is powerful, it can be difficult to use.
+
+---
+
+## **Introducing Agent Rosetta**
+
+To bridge this gap, we developed Agent Rosetta, a large language model agent paired with a structured environment for interacting with Rosetta. Agent Rosetta iteratively refines designs to achieve user-defined objectives, combining LLM reasoning with Rosetta’s generality.
+
+
+ 
+ Figure 1: Schematics of Agent Rosetta’s multi-turn interaction protocol.
+
+ 
+ Figure 2: Comparison of various LLMs at generating compositional constraint blocks (docs) with and without our simplified syntax.
+
+ 
+ Figure 3: Comparison of Agent Rosetta with ProteinMPNN, BoltzGen, and a human-written RosettaScripts protocol on fixed-backbone protein sequence design using the 20 canonical amino acids only. RMSD to the target backbone conformation and pLDDT were computed with ESMFold.
+
+ 
+ Figure 4: Example designs by all methods on two target backbone conformations.
+
+ 
+ Figure 5: Comparison of Agent Rosetta with a human-written protocol on a design task with non-canonical amino acids. RMSD to the native conformation and pLDDT were computed with AlphaFold 3.
+
+ 
+ Figure 6: Example designs by Agent Rosetta on including one TRF in an existing protein. TRF is colored in purple, and RMSD to the native structure is computed at the end of the MD simulation of 1μs.
+
+ +
+ +--- + +## **Looking Forward** +3A1>aOPt<+c_wvx~YS-Yr} z$aE;Q=7(tHc>i2|cp$14PFd%%+uVBhUGU+)_b+)9?FjK6FB$5%C_DJU6%SCTsSR6g*!T0 zbcKc8A1vrgV#XuG@VOp4-u^9L#vaKBsoHb6wpj0DGrC$!u<@^gcWVXp^r=c)3H_FR zs#3^pQdgEvGnLVctmXZ#08(=RrH{aLzfz)jo{zb|qRZ^$_Sni6lNhU)-_9Q24@0L< znlVEc`(Lz``OB7uJL0kT_JuZ9iwuPmj%?v@kCTsq@I?t{?mBf!CaVh#gZW|p_;p>~ zS$wW1ImDm%h4d;!{oc>VpZ$A;^EJpO)n`RsnQLn%;FDIIf8MWcF?rgrGtx!0?{b40 zj%%kEq#pLq_f0!1=^GG^F1;lvu278M|Kuw2lJTUgez@(Mv;3Nk0s0F(3l@y67|=+? zV<@Q_=nNZv0V9#O4QCQxqVs?umQZ9_27AC(+?59|W2Vmou6HC#g$nS~7OC9lH^{I|d97F^nR1Sgb>(>rirw=k8?gCE!)qW3SN9A)&tV^pKozpk} zNERZZ!ovfyoHRoaEaM$SoH}{`-`UImr{^Cb8n%kAt`Cpc6hyDjdwrIH6{J~X#*fQ< zg`TFG6g~|!Oy5TOeg4Q 5i6gJ~c*=cIplq6?k74w;BLczeNYL(AL{-u&8vtbkA zOwQ152kXh=D=$A4wZA%JCo%xu?~_6tF&oxynD4w@65B}m@JVgjtrsenUAa$5 Q{pTeYOT+{ee1ak^mt_*Tr!-rg5(IC;pWB+@ZRthtI47CXv?%RZd{v z|4ZG_C+vw`bJL%8*HZpCY{yowmGHBgW$C1D#)re7qyFV3|53?)&b=}8lU%maY_&>& zcp+X!n|s|-=JEw2_f(sFeQ Of3yvdw(5e-|!wB-W@Z>{tG~V*zx@5qHz2p#rW5X zSM 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