arXiv Machine Learning

Multi-modal transformer for signal classification in nanopore blockade experiments

arXiv:2607. 20323v1 Announce Type: new Abstract: Nanopore devices have emerged as powerful tools for single-molecule sensing, with potential for rapid, portable diagnostics.

arXiv Machine Learning

Jun 16

Latent space mapping of interpretable structural coordinates from stochastic single-molecule signals

arXiv:2606. 16950v1 Announce Type: cross Abstract: Nanopores are versatile single-molecular sensors, but their utility is fundamentally constrained by stochastic translocation dynamics warping any encoded information.

By Matteo Cartiglia, Sandro Kuppel, Wouter Botermans Wannes Peeters, Natan Biesmans, Liam Vandekerckhove, Eric Beamish, Koen Ongena, Wouter Renckens, Pol Van Dorpe, Sanjin Marion

diffusion safety

arXiv Machine Learning

Jun 16

Spectral Analysis of Molecular Features: When Richer Features Do Not Guarantee Better Generalization

arXiv:2510. 14217v2 Announce Type: replace Abstract: The spectral properties of feature embeddings offer critical insights into model generalization and representation quality.

By Asma Jamali, Tin Sum Cheng, Rodrigo A. Vargas-Hern\'andez

llms rag benchmarks

arXiv Machine Learning

Jul 1

ElemeNet: Multiscale Molecular Machine Learning with Uncertainty Quantification Across the Periodic Table

arXiv:2606. 30961v1 Announce Type: cross Abstract: Advances in deep learning architectures and representations have enabled ML-driven chemical property prediction, but state-of-the-art (SOTA) models have remained largely confined to independent codebases and lack support for diverse chemical species.

By Jacob W. Toney, Samir Darouich, Yiran Wang, Aaron G. Garrison, Johannes K\"astner, Heather J. Kulik

llms benchmarks

Hugging Face Trending Papers

Jun 23

Scalable Peptide Design via Memory-Efficient Equivariant Transformer

Target-specific peptide design requires sequence and structure co-design under full atom geometric constraints. Latent generative frameworks offer an effective route for this problem by compressing fine grained atomic structures into block level latent representations and performing conditional generation in a compact latent space.

llms diffusion

arXiv Machine Learning

Jun 18

MOLAR: Learning Multimodal Molecular Representations from Noisy Labels

arXiv:2606. 18390v1 Announce Type: new Abstract: Motivation: Noisy labels are a common challenge in molecular property prediction because molecular annotations are often obtained from assays, curated databases, or weak annotation pipelines rather than directly observed clean biological states.

By Yingxu Wang, Kunyu Zhang, Nan Yin, Yu Li, Eran Segal

multimodal benchmarks safety

arXiv Machine Learning

Jul 14

Vilya-1: An all-atom foundation model for macrocycle structure prediction and design

arXiv:2607. 09998v1 Announce Type: new Abstract: Macrocyclic peptides are an increasingly important therapeutic modality, but existing computational methods for modeling their structures and properties are limited in scope and do not generalize well across the synthetically accessible chemical space.

By Vilya Research, :, Pascal Sturmfels, Milad Salem, Naozumi Hiranuma, Stephen Rettie, Xiaoliang Pan, Benjamin D. Sellers, Adam P. Moyer, Patrick J. Salveson, Ivan Anishchanka

arXiv Machine Learning

Jun 11

GLACIER: A Multimodal Student-Teacher Foundation Model for Molecular Property Prediction

arXiv:2606. 11382v1 Announce Type: new Abstract: Deep learning models facilitate the discovery of molecules with tailored properties among billions of candidate compounds.

By Emily Nguyen, Yongchan Hong, Harsh Toshniwal, Yan Liu, Andreas Luttens

llms rag multimodal benchmarks safety

arXiv Machine Learning

Jun 25

Scalable Peptide Design via Memory-Efficient Equivariant Transformer

arXiv:2606. 25006v1 Announce Type: new Abstract: Target-specific peptide design requires sequence and structure co-design under full atom geometric constraints.

By Rui Jiao, Xiangzhe Kong, Yinjun Jia, Yijia Zhang, Ziyi Yang, Yang Liu, Jianzhu Ma

llms diffusion

arXiv AI

Aug 5

Learning Molecular Representations from Cellular Phenotypes with Structure Preservation

arXiv:2608. 02688v1 Announce Type: cross Abstract: Phenotypic drug discovery enables the discovery of functional relationships between molecular structures and cellular responses.

By Xuan Lin, Jingyu Sheng, Tengfei Ma, Li Sun, Dapeng Xiong

rag multimodal safety

arXiv AI

Jul 24

SenCos-GEM: SENet-Calibrated and Law-of-Cosines-Constrained Geometry-Enhanced Molecular Representation for Property Prediction

arXiv:2607. 20551v1 Announce Type: cross Abstract: Effective molecular representation learning is crucial for accurate molecular property prediction.

By Tianming Han, Li Zhang, Qi Zhao

benchmarks

arXiv Machine Learning

Jul 8

Multimodal Molecular Representation Learning with Graph Neural Networks, Deep & Cross Networks, and SMILES Embeddings

arXiv:2607. 05736v1 Announce Type: new Abstract: Molecular property prediction often relies on isolated data modalities, where continuous 3D graph neural networks (GNNs) struggle to efficiently capture long-range topological dependencies and exact macroscopic heuristics.

By Qiwei Han, Chi Zhou, Ruobing Wang, Zheng Ma

rag diffusion efficiency multimodal benchmarks safety

arXiv Machine Learning

Jun 18

KEPLA: A Knowledge-Enhanced Deep Learning Framework for Accurate Protein-Ligand Binding Affinity Prediction

arXiv:2506. 13196v5 Announce Type: replace Abstract: Accurate prediction of protein-ligand binding affinity is critical for drug discovery.

By Han Liu, Keyan Ding, Peilin Chen, Yinwei Wei, Liqiang Nie, Dapeng Wu, Shiqi Wang

rag benchmarks safety

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