PEACCEL at EurIPS 2025 (Copenhagen): De-risking Generative Protein Design

EurIPS 2025, Copenhagen, December 2025. PEACCEL presented new research at EurIPS 2025, a NeurIPS-endorsed European conference bringing world-class generative AI closer to the European ecosystem.

See: https://eurips.cc/

Generative models for proteins are moving quickly from academic benchmarks toward real R&D workflows: targeted binder design, enzyme engineering, developability-aware candidate generation, and design–build–test–learn (DBTL) acceleration. However, one bottleneck remains under-addressed: evaluation.

For pharma R&D teams, the key question is not only “Can the model generate plausible structures?”, but:

  • Does it generate diverse candidates without collapsing?
  • Are candidates stable enough to be worth expensive downstream work?
  • Is generation efficiency acceptable when compute becomes a real budget line?

For investors, rigorous evaluation is equally central: it is a direct lever for derisking, repeatability, and time-to-value in a platform that will be judged on outcomes and scalability, not just novelty.

We introduce FrameBench: A Principled, Symmetry-Aware Evaluation of SE(3) Protein Generators.

See: https://openreview.net/forum?id=4sOs6ca1Tt

Core idea: FrameBench evaluates SE(3)-equivariant protein generators by making trade-offs explicit across three decision-critical dimensions:

  • Diversity (how broad and non-redundant the generated designs are)
  • Stability / domain validity (how plausible and usable designs are for downstream pipelines)
  • Compute-normalized efficiency (what you get per unit of compute, which matters in real industrial cycles)

In the work, we instantiate this framework to compare representative SE(3) protein generative approaches (including diffusion and flow-matching families) and show how FrameBench surfaces actionable trade-offs that are often obscured by single-number reporting.

FrameBench was presented at PriGM@EurIPS 2025 (Principles of Generative Modeling), a workshop focused on synthesizing foundational principles behind modern generative AI, exactly the type of venue where evaluation methodology and scientific rigor are central.

PriGM workshop: https://sites.google.com/view/prigm-eurips-2025/home Google Sites

This work reflects a team delivery across PEACCEL and our academic collaborators. We extend a warm thank-you to our partners across the USA, China and France for the sustained collaboration that made this result possible.

FrameBench is part of PEACCEL’s broader effort to make protein generation more predictable, more testable, and more deployable, so that generative models become reliable engines for discovery rather than research prototypes.
Concretely, we believe principled evaluation frameworks are a key step toward:

  • Reducing model selection risk in production discovery pipelines
  • Improving reproducibility across targets and design objectives
  • Aligning scientific metrics with business outcomes (time, cost, probability of success)

If you are:

  • a pharma/biotech R&D leader exploring generative protein design (or evaluating vendors/models), or
  • a VC/investor focused on AI-native drug discovery platforms with defensible methodology and scalable execution,

we would welcome a discussion.

For more information:

PEACCEL
Making the world disease free
Contact: AI-team@peaccel.com

PEACCEL at NeurIPS 2025: Epistasis-Aware AI for Drug Discovery

NeurIPS, San Diego, December 2025. PEACCEL presented new research on hypercube- constrained graph learning for protein fitness prediction, emphasizing constraint handling and epistasis modeling, two levers with direct impact on discovery timelines and hit quality.

See NeurIPS 2025 (San Diego) and the Constrained Optimization for ML (COML) Workshop: https://neurips.cc/virtual/2025/loc/san-diego/123294

  • Hypercube-Constrained Graph Learning to enforce smoothness only where biology supports it (i.e., constraint-aware learning over mutational neighborhoods).
  • Wavelet-denoised supervision to counter measurement noise and sparsity in sequence–fitness labels, boosting label-efficiency for low-N regimes common in early discovery.
  • Epistasis-aware prediction on discrete mutational spaces (Hamming hypercubes), improving generalization to unseen variants while respecting feasibility constraints relevant to downstream design.

  • Higher hit rates with fewer assays. Constraint-aware training and denoising reduce experimental burden while preserving accuracy on rugged, epistatic landscapes.
  • Faster iteration cycles. Semi-supervised learning leverages unlabeled variants accelerating prioritization before scale-up.
  • Better transfer to developability filters. Graph-structured outputs and calibrated constraints integrate cleanly with ADMET and safety heuristics.

This work was delivered with academic partners across Australia and the United States, reflecting a globally distributed R&D model aligned with pharma expectations for translational validation.

If you are exploring AI-driven drug discovery or protein design, we welcome a technical discussion.

Event links: NeurIPS 2025 (San Diego, Dec 2–7, 2025): neurips.cc

For more information:

PEACCEL
Making the world disease free
Contact: AI-team@peaccel.com
http://www.peaccel.com/

PEACCEL at ICML 2025 (Vancouver): Advancing Generative AI for Protein Design

In July 2025, PEACCEL presented new results at ICML 2025 in Vancouver, including two research contributions and two posters at the GenBio Workshop (Generative AI for Biology), a venue focused on the next generation of generative methods for proteins, RNAs, and small-molecule design.

What we presented

1) Diffusion Models with Group Symmetries for Biomolecule Generation
We explore how group symmetries can be built into diffusion models to better reflect the underlying structure of biomolecules, an important lever for improving sample efficiency, validity, and controllability in generative design.

Link: https://icml.cc/virtual/2025/51284

2) Benchmark of Diffusion and Flow-Matching Models for Unconditional Protein Structure Design
We provide a practical benchmark comparing diffusion and flow-matching approaches for unconditional protein structure generation, with an emphasis on decision-relevant tradeoffs for real-world R&D: robustness, design quality, diversity/novelty, and operational efficiency.

Link: https://icml.cc/virtual/2025/51228

Plus: Two posters accepted at the ICML 2025 GenBio Workshop, highlighting additional
results and perspectives on generative AI for biology.

Why this matters for drug discovery and drug design

Generative AI is increasingly central to biologics and protein engineering because it can:

  • Compress design cycles by generating plausible structural candidates earlier and at scale
  • Improve exploration of sequence–structure space beyond incremental local search
  • Provide more rigorous, comparable evidence when selecting model families (diffusion vs flow-matching) and determining where to invest engineering effort

Our focus is to make generative modeling more physically grounded (via symmetry-aware
methods) and more actionable (via transparent benchmarking), so discovery teams can make
faster, better-informed decisions.

A global research effort

These contributions were developed with academic collaborators across Germany, France, China, and India, eflecting a genuinely international, multidisciplinary collaboration.

Let’s discuss partnerships and strategic opportunities

If you are:

  • a pharma/biotech team evaluating generative protein design for discovery programs, or
  • a VC investing at the AI × Biology frontier

We welcome discussions on platform partnerships, codevelopment, and strategic financing.


ICML: https://icml.cc/Conferences/2025
GenBio Workshop: https://lnkd.in/gMcj83tx

For more information:

PEACCEL
Making the world disease free
Contact: AI-team@peaccel.com
http://www.peaccel.com/