Graph Neural Networks for Molecular Force Fields
For the simulation of molecular systems, atomic forces need to be predicted in each timestep. While those forces can be derived …
Search Strategies for LLM Inference
Effective reasoning requires combining multiple cognitive abilities: logical inference, knowledge retrieval, and combinatorial search. While Large Language Models (LLMs) show strong …
Enhancing Large Language Model Reasoning with Graph Neural Networks
Large Language Models (LLMs) have demonstrated exceptional performance in tasks such as text generation, question-answering, and summarization. However, they often struggle …
Equivariant Generative Models for Protein Structure
Machine learning has revolutionized the fields of protein structure prediction and protein design in the past few years, as recognized by …
Spectral Analysis of Graph Transformers via Dynamical Systems
Abstract Transformers [1] have demonstrated remarkable success across various domains, including natural language processing, vision, and, more recently, graph-based tasks [2, 3]. The extension …
Equivariant Neural Networks and Geometric Priors in Temporal Non-linear ICA
Abstract: Many real-world processes, such as human motion, molecular dynamics, and neural activity, exhibit inherent geometric structures that standard nonlinear ICA …
Extending Graph Neural CDEs to Directed and Heterogeneous Graphs
Abstract: In recent years, Neural Differential Equations (NDEs) [1, 2] have emerged as a powerful bridge between dynamical systems and deep learning, finding …
SS 2025: Machine learning for the biomolecular world
By Frauke Gräter and Rebecca Wade. Over the last decade machine learning revolutionized computer vision and language processing. This progress …
WS 2024/25: Lectures and Hands-on sessions in computational molecular biophysics
How can a bird sense magnetic fields, how does our ear detect sound waves, how does our bone feel gravitation? It …
SS 2023: Lectures and Hands-on sessions in computational molecular biophysics
How can a bird sense magnetic fields, how does our ear detect sound waves, how does our bone feel gravitation? It …
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