WeAreDevelopers Logo WeAreDevelopers
Sign in
For You LIVE
WeAreDevelopers LIVE • Oct 13, 2021

Geometric deep learning for drug discovery

Noah Weber

How do you search a chemical space of 10^60 to cure Alzheimer's? See how engineers leverage geometric deep learning and graph neural networks to generate protein-destroying molecules from scratch.

Pause
Mute Enter Fullscreen
#1 about 3 min

Challenges of treating diseases with undruggable proteins

Understanding why current pathogenic protein inhibition and DNA therapies often arrive too late or lack efficacy.

#2 about 4 min

Utilizing targeted protein degradation for therapeutic intervention

How connecting E3 ligase and a protein of interest with bridging molecules leads to successful degradation.

#3 about 3 min

Representing molecular interactions through non-Euclidean graph data

Graph architectures natively capture the complexities of inter-atomic states by using nodes and multiple edge types.

#4 about 6 min

Applying geometric deep learning to generalized graph operations

Generalized convolutional frameworks like PyTorch Geometric allow localized operations across spaces without directional Euclidean constraints.

#5 about 6 min

Structuring an end-to-end predictive pipeline for molecule pairing

Incorporating biological constraint calculations into predictions of how proteins and ligands establish initial bonding pairs.

#6 about 3 min

Exploring multidimensional spatial poses via Bayesian optimization

Smart parsing through complex molecule rotations limits excessive force-computation while discovering optimal relative spatial orientations.

#7 about 5 min

Validating probabilistic linker suggestions with chemoinformatics simulations

Using density functional theory tests to guarantee high dimensional probability rankings map to authentic physics constraints.

#8 about 3 min

Generating novel bridging molecules with constrained property models

Creating de novo linkers that satisfy strict graph metrics for acceptable toxicity limits and minimized positional energy.

#9 about 4 min

Orchestrating an AWS cloud architecture for spot instances

Serializing neural network architectures on EBS volumes guarantees resilient processing when running high-computation active learning batches.

#10 about 3 min

Building interdisciplinarity for viable biophysics machine learning

Why unifying biochemists, mathematicians, and engineers ensures predictive models represent accurate reality rather than isolated computational artifacts.

#11 about 9 min

Addressing technical strategies and interdisciplinary computing dynamics

Exploring questions on cloud provider deployment logistics, interaction energy formulation, and applying deep learning toward specific disease metrics.

Matching moments

3:00 min

Leveraging large quantitative models for intermediate quantum advantage

Yuval Dvir Yuval Dvir +1 · WWC Europe 2026

3:29 min

Solving optimization and simulation problems with nature's efficiency

John Fletcher John Fletcher +1 · WWC Europe 2026

11:07 min

Designing an automated and orchestrated machine learning target process

Simon Stiebellehner · WWC 2021

2:03 min

Solving complex engineering challenges in artificial intelligence deployment

Nico Axtmann · WWC 2022

2:14 min

Advancing biocatalyst research through quantum machine learning algorithms

Alexandra Waldherr · LIVE

7:10 min

Exploring pathways into the machine learning engineering field

Jose Luis Latorre Millas · LIVE

More from WeAreDevelopers LIVE

Aliens in Quarantine, Python Deprecates Loops, and AI Buys Old Books - Zbyszek Tenerowicz thumbnail
5:43
5 days ago

Aliens in Quarantine, Python Deprecates Loops, and AI Buys Old Books - Zbyszek Tenerowicz

Chris Heilmann, Daniel Cranney

WeAreDevelopers LIVE - Node and Package Security thumbnail
1:08:30
5 days ago

WeAreDevelopers LIVE - Node and Package Security

Chris Heilmann, Daniel Cranney, Zbyszek Tenerowicz

WeAreDevelopers LIVE - Streaming HTML thumbnail
1:10:26
12 days ago

WeAreDevelopers LIVE - Streaming HTML

Chris Heilmann, Daniel Cranney, Jad Joubran

WeAreDevelopers LIVE - CODE100 at WeAreDevelopers Europe thumbnail
1:02:34
19 days ago

WeAreDevelopers LIVE - CODE100 at WeAreDevelopers Europe

Chris Heilmann, Daniel Cranney, Justin Halsall, Werner Jeschko, Nicole Jeschko, Mirco Tomić

WeAreDevelopers LIVE - Web Performance in an AI World thumbnail
1:07:59
26 days ago

WeAreDevelopers LIVE - Web Performance in an AI World

Chris Heilmann, Daniel Cranney

FIFA Hack, Midjourney Does Ultrasounds, and Trampoline Traffic Lights - Nicole Jeschko and Werner Jeschko thumbnail
5:55
about 2 months ago

FIFA Hack, Midjourney Does Ultrasounds, and Trampoline Traffic Lights - Nicole Jeschko and Werner Jeschko

Chris Heilmann, Daniel Cranney

Upcoming sessions on this topic

Open session

World Congress 2026 North America

Making Science Larger, not just Faster

Yuval Dvir

Commercial Executive, SandboxAQ

Yuval Dvir
Open session

World Congress 2026 North America

You Can’t Re-Run Sunlight: Designing ML Data Architectures for Physical AI

An Phan

Senior Data Infrastructure Engineer @ Hippo Harvest

An Phan
Open session

World Congress 2026 North America

DeepAgents: Build Multi-Agent AI Systems That Actually Work

Apoorva Jaiswal, Anagha Rumade, Anjana Umapathy

Apoorva Jaiswal
Anagha Rumade
Anjana Umapathy
Open session

World Congress 2026 North America

Engineering the Pivot: How Creative Strategy Solves the Hard Problems of AI Accuracy and Scale

Shruti Tiwari

AI/ML product manager, Dell

Shruti Tiwari
Open session

World Congress 2026 North America

Agents That Own Their Inference: Building Production AI Agents on Dedicated GPUs

Duan Lightfoot

Sr. AI Engineer, Akamai

Duan Lightfoot
Open session

World Congress 2026 North America

No Single Model to Rule Them All: Building Resilient AI Agents Across Open & Closed LLMs

Emmanuel Acheampong

Senior Manager Developer Relations at Crusoe AI

Emmanuel Acheampong

Related videos

Running Secure Life Science Research at Scale using Hybrid GPU HPC and Kubernetes 🧬 thumbnail
24:23
WWC Europe 2026 • about 1 month ago

Running Secure Life Science Research at Scale using Hybrid GPU HPC and Kubernetes 🧬

Jeremy Murray

Your Next AI Needs 10,000 GPUs. Now What? thumbnail
29:52
WWC 2025 • 12 months ago

Your Next AI Needs 10,000 GPUs. Now What?

Anshul Jindal, Martin Piercy

Blueprints for Success: Steering a Global Data & AI Architecture thumbnail
19:44
WWC 2025 • 12 months ago

Blueprints for Success: Steering a Global Data & AI Architecture

Dominik Schneider

Graph Neural Networks: What’s behind the Hype? thumbnail
28:21
WWC 2022 • about 4 years ago

Graph Neural Networks: What’s behind the Hype?

Ekaterina Sirazitdinova

Make it simple, using generative AI to accelerate learning thumbnail
26:54
WWC 2024 • almost 2 years ago

Make it simple, using generative AI to accelerate learning

Duan Lightfoot

Building the Nervous System of AI - Michael Kagan (NVIDIA) thumbnail
29:17
WWC Europe 2026 • about 1 month ago

Building the Nervous System of AI - Michael Kagan (NVIDIA)

Michael Kagan, Sead Ahmetović

Related articles

From learning to earning

Jobs that call for the skills explored in this talk.