Machine Learning Jobs

49 jobs for “Drug Discovery”

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Isomorphic Labs logo

Isomorphic Labs · 201–500 people · Series A

Research Leader (Toxicology), London

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  • London
  • Hybrid · 3 days in office
  • Lead

Owns the safety assessment strategy for drug discovery projects from inception to regulatory submission, working with small molecule and biologics platforms. Designs screening cascades, authors and defends regulatory toxicology sections, and manages CRO relationships for outsourced wet-lab work. Also guides development of an AI predictive toxicology platform with ML researchers.

AI/ML

2 weeks ago
Isomorphic Labs logo

Isomorphic Labs · 201–500 people · Series A

Research Leader (DMPK), Cambridge, MA

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  • Cambridge, United States
  • Hybrid · 3 days in office
  • Lead

Lead DMPK strategy across drug discovery projects, designing screening cascades and mechanistic experiments while integrating PK, PD and toxicology data for dose and safety predictions. Work with AI/ML platform teams to optimise ADME models and author regulatory DMPK sections, in a hybrid Cambridge, MA role.

Python · R

2 months ago

Relation Therapeutics

Machine Learning Scientist, Generative Modelling

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  • London
  • Senior
  • Permanent

Design and implement generative models that learn intervention effects from single-cell perturbation and multiomic data, focusing on counterfactual prediction and experimental design. Work in interdisciplinary teams with experimental biologists to validate computational hypotheses and guide the highest-signal next experiments, using modern ML tooling and scalable infrastructure.

Last month

Relation Therapeutics

Talent Pool

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  • London
  • Permanent

Open speculative application for a TechBio company, inviting CVs from computational biologists, life sciences researchers, and ML engineers with high-performance multi-GPU computing experience. Successful candidates would join matrixed, interdisciplinary teams combining biology, computation and engineering in wet and dry labs to advance drug discovery.

23 months ago
Isomorphic Labs logo

Isomorphic Labs · 201–500 people · Series A

Research Engineer (LLM Performance), London

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  • London
  • Hybrid · 3 days in office
  • Mid-level

Join the model performance and scaling team to implement and optimize LLM post-training methods on frontier models, working with research teams to turn new methods into production systems. The role focuses on distributed training and inference performance, low-precision methods, and frameworks like JAX or PyTorch, in a hybrid London setting.

JAX · PyTorch · NCCL +5

2 months ago
Isomorphic Labs logo

Isomorphic Labs · 201–500 people · Series A

Application Support Engineer (Third Party Systems), London

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  • London
  • Hybrid · 3 days in office
  • Mid-level

Own, secure and scale a suite of self-hosted, multi-user vendor applications across cloud environments. Day to day you build Kubernetes deployment pipelines, maintain Terraform IaC, run container and dependency security scanning, remediate CVEs, and configure SSO/RBAC via SAML 2.0 and OIDC, bridging integration, operations and security.

Kubernetes · GitHub Actions · GitLab CI +7

3 months ago
Isomorphic Labs logo

Isomorphic Labs · 201–500 people · Series A

Research Leader (Toxicology), Cambridge, MA

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  • Cambridge, United States
  • Hybrid · 3 days in office
  • Lead

Lead the safety assessment strategy for small molecule and biologic drug discovery projects from inception to regulatory submission, designing screening cascades and mechanistic experiments. Partner with machine learning researchers to build predictive toxicology models and manage external CROs for all wet-lab data generation, while mentoring junior scientists.

KNIME · Python

2 months ago
Isomorphic Labs logo

Isomorphic Labs · 201–500 people · Series A

Research Lead (Formulation Sciences), London

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  • London
  • Hybrid · 3 days in office
  • Lead

Lead the development and execution of (pre)-formulation strategies for small molecules across drug discovery and preclinical development, designing technologies such as solid dispersions and co-crystals to optimise solubility, stability and manufacturability. Work within an interdisciplinary team alongside AI/ML drug design platform specialists, leveraging external CRO resources and authoring regulatory submissions.

ICH · ASAP · FDA

2 weeks ago
Isomorphic Labs logo

Isomorphic Labs · 201–500 people · Series A

Research Lead / Senior Scientist (DMPK), London

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  • London
  • Hybrid · 3 days in office
  • Lead

Drive DMPK strategy across drug discovery projects, designing screening cascades and mechanistic experiments with an AI-first approach. Integrate DMPK, PD and toxicology data to predict human dose and safety windows, and author regulatory documents. Work closely with Chemistry, Pharmacology and AI/ML platform teams on multiple modalities including biologics and peptides.

R · Python · KNIME

Last week
Isomorphic Labs logo

Isomorphic Labs · 201–500 people · Series A

Principal Software Engineer (ML Infrastructure)

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  • London
  • Hybrid · 3 days in office
  • Lead

Builds and evolves a large-scale ML infrastructure platform that supports training and deploying novel models across vast compute and data pools. Works closely with engineering, research and product teams, and explores deploying agents to improve platform robustness. Requires strong Python and experience scaling complex systems, with ML or Kubernetes exposure a plus.

Kubernetes · Google Cloud Platform · GCP

3 days ago
Isomorphic Labs logo

Isomorphic Labs · 201–500 people · Series A

Senior Software Engineer (LLM Engineering)

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  • London
  • Hybrid · 3 days in office
  • Senior

Join a newly formed LLM Engineering team to architect, implement and own systems bringing large language models into scientific and business processes. Work spans LLM serving stacks, agentic infrastructure, RAG, evaluation frameworks and fine-tuning, partnering with researchers to translate scientific needs into technical AI specifications.

vLLM · GCP · MCP

3 days ago
Isomorphic Labs logo

Isomorphic Labs · 201–500 people · Series A

Software Engineer (Scheduler)

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  • London
  • Hybrid · 3 days in office
  • Mid-level

Join a newly formed Scheduling team to own and extend systems that orchestrate compute allocation for complex ML workloads on Kubernetes. You'll design scheduling policies like gang scheduling and topology-aware placement, build custom Kubernetes controllers and CRDs, and partner with ML researchers to optimize GPU and TPU utilization.

Kubernetes · Kueue · Volcano +5

3 days ago
Isomorphic Labs logo

Isomorphic Labs · 201–500 people · Series A

Staff Software Engineer (Compute Efficiency)

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  • London
  • Hybrid · 3 days in office
  • Mid-level

Join the Compute Infrastructure team to keep a planet-scale GPU accelerator fleet healthy and efficient. You'll build observability and telemetry pipelines, automate recovery, hunt compute waste, and optimise accelerator utilisation for large-scale training and inference, working closely with ML infrastructure and research teams.

GCP · Kubernetes · Nvidia GPU +1

3 days ago
Isomorphic Labs logo

Isomorphic Labs · 201–500 people · Series A

Principal Software Engineer (Infrastructure)

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  • London
  • Hybrid · 3 days in office
  • Lead

Technically lead the Platform group, designing, operating and refining research, development and production cloud infrastructure across GCP, Kubernetes, Docker and Terraform. The role spans core technical decisions, tooling and CI/CD processes, working closely with scientists, ML researchers and product teams, and reports directly to the Director of Engineering.

GCP · Kubernetes · Docker +7

3 days ago
Isomorphic Labs logo

Isomorphic Labs · 201–500 people · Series A

Senior Research Investigator / Research Leader (Translational Pharmacology)

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  • London
  • Hybrid · 3 days in office
  • Senior

Lead translational pharmacology for an AI-first drug discovery team, shaping neurodegeneration strategy and target validation. Design screening cascades, profile AI-designed molecules, and manage CRO studies while bridging computational and experimental biology.

SPR · TR-FRET · Mass Spectrometry

6 days ago

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