Principal ML Performance Engineer (GPU Optimization)
About Proxima
Proxima is a frontier AI and data generation company discovering the next generation of proximity therapeutics by making protein interactions programmable. Our platform brings together foundation-model machine learning, a scalable data generation engine, and a partnership track record exceeding $5B in collaborations across the world’s leading biopharma and tech organizations. We’ve recently closed an oversubscribed seed round with an elite group of VCs including DCVC, NVIDIA’s NVentures, AIX, Yosemite among others.
Neo-1 is our all-atom foundation model that combines state-of-the-art structure prediction and molecular generation in a single system. Neo-1 enables rapid exploration of chemical and structural space for high value, previously intractable targets, and in particular unlocks small molecule proximity therapeutics like molecular glues with AI for the first time.
In parallel, we are developing an advanced structural interactomics platform built on proprietary XLMS technology and a lab equipped with next-generation mass spectrometry instrumentation. This platform produces proteome-scale maps of protein interactions and helps identify small molecules that modulate proximity. Together with Neo-1, it creates an integrated system capable of co-folding protein complexes while generating candidate small molecules to influence those interactions.
Proximity-based therapeutics represent one of the most promising frontiers in modern drug discovery with the potential to treat previously intractable diseases and target ‘undruggable’ proteins. We’re building the tech and the team to make that happen. Come join us!
What you'll do
Profile and optimize training and inference for structural and generative models, including transformers, diffusion, and geometric deep learning
Write and tune custom kernels (CUDA, Triton) and use compilers (torch.compile, TensorRT, XLA) when beneficial
Scale distributed training across 32-64 nodes, employing FSDP, DeepSpeed, tensor and pipeline parallelism, and mixed precision
Reduce inference cost by optimizing memory scaling for large complexes, improving diffusion sampling efficiency, batching ragged inputs, and maximizing throughput across up to 1000 GPUs
Manage GPU cluster efficiency on GCP, focusing on scheduling, utilization, spot strategy, and cost reporting
Develop benchmarks and profiling tools for the research team
What we need
Minimum of 6+ years experience in ML systems, HPC, or performance engineering, with a BS/MS/PhD in CS, EE, or related field
Demonstrated ability to set technical direction beyond coding: selecting infrastructure, influencing research teams, and mentoring engineers
Deep knowledge of PyTorch internals with hands-on experience profiling and fixing real bottlenecks
Experience with CUDA and Triton, skilled at reading Nsight output, and strong understanding of memory bandwidth and occupancy
Experience with distributed training at multi-node scale
Strong proficiency in Python and C++
Able to name a model they made materially faster and quantify the improvement
Nice to haves
Experience in geometric deep learning, equivariant networks, or protein structure models such as AlphaFold, ESM, or RFdiffusion
Experience writing kernels for structure-model primitives, including triangle attention, triangle multiplicative updates, cuEquivariance, or FlashAttention for pair bias
Experience orchestrating large batch inference and managing Kubernetes GPU scheduling
6+ years in ML systems, HPC, or performance engineering; BS/MS/PhD in CS, EE, or related; deep PyTorch internals; CUDA and Triton; distributed training; Python and C++; ability to set technical direction and mentor.
Key Responsibilities
- profiling and optimizing models
- writing custom kernels
- scaling distributed training
Skills & Tools
PyTorch, CUDA, Triton, torch.compile, TensorRT, XLA, FSDP, DeepSpeed, Python, C++, Kubernetes, GCP, Nsight
Job Details
- Category: Software Development
- Seniority: Senior Level
- Commitment: Full Time
- Workplace: Remote — New York City or Boston or Zurich or United States
- Languages: English
About Proxima
A frontier AI and data generation company making protein interactions programmable for proximity therapeutics. — Industry: Information Technology