arXiv Machine Learning
Jun 5
End-to-End Subgraph Detection with GraphDETR
arXiv:2606. 06364v1 Announce Type: new Abstract: Subgraph detection seeks to identify whether and where instances of query patterns occur within a larger graph.
Graph Set Transformer
arXiv:2606. 05116v1 Announce Type: new Abstract: We introduce the Graph Set Transformer (GST), a neural network architecture for learning on sets of graphs, designed for tasks in which per-element predictions depend on set-wide context as well as local structure.
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arXiv AI
Jul 28
Plain Transformers are Surprisingly Powerful Link Predictors
arXiv:2602. 01553v3 Announce Type: replace-cross Abstract: Link prediction is a core challenge in graph machine learning, demanding models that capture rich and complex topological dependencies.
arXiv AI
Jul 13
Model Agnostic Graph Prompt Learning for Crystal Property Prediction
arXiv:2607. 08996v1 Announce Type: cross Abstract: Graph Neural Networks have emerged as a powerful tool for the fast and accurate prediction of various crystal properties.
arXiv AI
Jun 11
GILT: An LLM-Free, Tuning-Free Graph Foundational Model for In-Context Learning
arXiv:2510. 04567v3 Announce Type: replace-cross Abstract: Graph Neural Networks (GNNs) are powerful tools for processing relational data but often struggle to generalize to unseen graphs, giving rise to the development of Graph Foundational Models (GFMs).
arXiv Machine Learning
Jun 30
GLIP: Graph and LLM Joint Pretraining for Graph-Level Tasks
arXiv:2606. 29773v1 Announce Type: new Abstract: Graphs are widely used to model relational systems, with applications in domains such as social networks, finance, and biomedicine.
arXiv Machine Learning
Jul 22
GEqTrain: A Configuration-Driven Framework for Retargeting Equivariant Graph Neural Networks Across 3D Scientific Tasks
arXiv:2607. 19083v1 Announce Type: new Abstract: Equivariant graph neural networks provide a powerful modeling language for three-dimensional scientific data, but their reuse is often limited by implementations tied to specific tasks, outputs, and training regimes.
arXiv Machine Learning
Sep 22
Role-Aware Morgan Fingerprints for Reaction Yield Prediction
The paper introduces MFP, a reaction yield prediction method that uses role-aware Morgan fingerprints. It computes count-based circular fingerprints for each reaction component, aggregates them by chemical role, and combines them with transformation-sensitive difference features into a fixed-length descriptor for a feed-forward neural regressor. On the Suzuki‑Miyaura and Buchwald‑Hartwig benchmarks, MFP achieves R² scores of 0.878 and 0.969 respectively, while training an order of magnitude faster than graph or Transformer-based alternatives.
Hugging Face Trending Papers
Sep 15
Robust and Efficient AI Frameworks for Scalable Material Design and Property Prediction
This thesis develops robust and efficient AI frameworks for accelerating crystalline materials discovery by addressing both major stages of the materials-design pipeline: crystal property prediction a...
arXiv AI
Jul 16
Improving Molecular Property Prediction in Small Language Models Using Graph-based Tools
arXiv:2607. 13115v1 Announce Type: new Abstract: Small language models (SLMs) have shown promise for zero-shot molecular property prediction from SMILES strings, yet they often suffer from structural blindness because sequence representations under-specify key graph-topological cues.
arXiv Machine Learning
Sep 17
ADAPT: Lightweight, Long-Range Machine Learning Force Fields Without Graphs
The paper introduces ADAPT, a lightweight machine‑learning force field that replaces graph neural networks with a direct coordinates‑in‑space Transformer encoder to model all pairwise atomic interactions. Applied to silicon point defects, ADAPT reduces force prediction error by about 22% and energy prediction error by roughly 40% compared to a state‑of‑the‑art GNN model, while also cutting computational cost. This approach addresses common GNN issues such as oversmoothing, oversquashing, and poor long‑range interaction representation, which are especially problematic for point defect modeling.
arXiv Machine Learning
Aug 12
Order Matters in Retrosynthesis: Structure-aware Generation via Reaction-Center-Guided Discrete Flow Matching
arXiv:2602. 13136v2 Announce Type: replace Abstract: Template-free retrosynthesis methods treat the task as black-box sequence generation, limiting learning efficiency, while semi-template approaches rely on rigid reaction libraries that constrain generalization.
arXiv Machine Learning
Sep 17
Robust and Efficient AI Frameworks for Scalable Material Design and Property Prediction
The thesis presents AI frameworks that accelerate crystalline materials discovery by tackling both crystal property prediction and crystal structure generation. It introduces CrysXPP, CrysGNN, and CrysMMNet for efficient, data‑sparse property prediction using graph autoencoding, self‑supervised pretraining, and multimodal learning. For generation, TGDMat is a text‑guided diffusion model that jointly learns lattice parameters, atomic types, and coordinates, enabling valid, stable, and conditionally generated periodic materials.