arXiv Machine Learning

Differential Learning for Robust Prediction of Thermal Stability with Application to Energetic Materials

arXiv Machine Learning

Jul 31

Chem World: A Large-Scale Benchmark and Physics-Informed Framework for Trustworthy Chemical Property Prediction

arXiv:2607. 28079v1 Announce Type: new Abstract: Chemical property prediction plays a critical role in accelerating scientific discovery in chemistry, materials science, and drug development.

By Tianyou Bai, Huan Wang, Mingchen Gao, Fangyue Lin, Pinze Ren, Zhenlin Zhao, Siming Dong

benchmarks

arXiv AI

Jun 3

Finetuning-Free Diffusion Model with Adaptive Constraint Guidance for Inorganic Crystal Structure Generation

arXiv:2604. 13354v2 Announce Type: replace-cross Abstract: The discovery of inorganic crystal structures with targeted properties is a significant challenge in materials science.

By Auguste de Lambilly, Vladimir Baturin, David Portehault, Guillaume Lambard, Nataliya Sokolovska, Florence d'Alch\'e-Buc, Jean-Claude Crivello

diffusion fine-tuning benchmarks

arXiv AI

Sep 21

EnSol: an environment-aware graph neural network for molecular solubility prediction

arXiv:2609.21151v1 Announce Type: cross Abstract: Molecular solubility directly affects key aspects of molecular development such as reaction feasibility, formulation performance, separation efficien...

By Thao Nguyen, Saman Shafaei, Zhengyi Zhang, Huimin Zhao, Heng Ji

benchmarks

arXiv AI

Jul 29

Dual-Level Atomic and Coordination Geometry Learning for Crystal Property Prediction Using Graph Neural Networks

arXiv:2607. 24818v1 Announce Type: cross Abstract: Accurate prediction of crystal properties remains a key challenge in computational materials science.

By Sanjay Chakraborty

benchmarks

arXiv Machine Learning

Jun 30

Shoot from the HIP: Hessian Interatomic Potentials without derivatives

arXiv:2509. 21624v3 Announce Type: replace Abstract: Fundamental tasks in computational chemistry, from transition state search to vibrational analysis, rely on molecular Hessians, which are the second derivatives of the potential energy.

By Andreas Burger, Luca Thiede, Nikolaj R{\o}nne, Varinia Bernales, Nandita Vijaykumar, Tejs Vegge, Arghya Bhowmik, Alan Aspuru-Guzik

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

arXiv Machine Learning

Aug 24

HIP: Hessian Interatomic Potentials without derivatives

arXiv:2509.21624v4 Announce Type: replace Abstract: Molecular Hessians, the second derivatives of the potential energy, are fundamental to many workflows in computational chemistry. Usually, accurate...

By Andreas Burger, Luca Thiede, Nikolaj R{\o}nne, Varinia Bernales, Nandita Vijaykumar, Tejs Vegge, Arghya Bhowmik, Alan Aspuru-Guzik

arXiv Machine Learning

Aug 18

Differentiable Thermodynamic Phase-Equilibria for Machine Learning

arXiv:2603. 11249v4 Announce Type: replace Abstract: Accurate prediction of phase equilibria remains a central challenge in chemical engineering.

By Karim K. Ben Hicham, Moreno Ascani, Jan G. Rittig, Alexander Mitsos

arXiv Machine Learning

Sep 10

Condition aware learning enables robust prediction of oligonucleotide melting behavior across diverse chemistries and assay conditions

arXiv:2609.05454v1 Announce Type: cross Abstract: Oligonucleotide melting temperature is a fundamental determinant of nucleic acid hybridization and underpins the design of molecular diagnostics, pol...

By Danielle L. Ferreira, Lifeng Lin, Adam Aslam, Nicholas Chang, Rebekah G. Baig, Edgar Baculi, Zoey Cao, Melanie Senn

llms benchmarks

arXiv Machine Learning

Jul 3

An Additive MLP-GNN Framework for Characterizing Chemical and Structural Contributions to Aqueous Solubility

arXiv:2607. 02212v1 Announce Type: cross Abstract: Aqueous solubility is a key property in early-stage drug discovery, but most predictive models merge physicochemical descriptors and molecular graph information into a single representation, obscuring whether a prediction is driven by global chemistry, molecular structure, or both.

By Sampreeti Bhattacharya, Arkaprava Roy

rag fine-tuning

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

Aug 27

A Hierarchical Synergistic Deep Learning Framework Integrating Composition, Structure, and Ionic Transport for Solid-State Electrolyte Discovery

The paper presents a hierarchical deep‑learning framework that integrates compositional, structural, and transport models to screen solid‑state electrolytes. Four modules—L‑G‑DCNN, DenseGNN, MatterSim, and DeePMD—coordinate to evaluate thermodynamics, multi‑property performance, and kinetic transport, outperforming existing methods. Applied to over 30 million candidates, the workflow identifies 97 high‑performance materials, mainly halides, and links Li⁺ jump‑network connectivity to ionic conductivity while highlighting limits for oxide electrolytes.

By Hongwei Du, Dingyang Lv, Baole Wei, Yongheng Li, Feng Yu, Ziheng Lu, Siqi Shi, Hong Wang

benchmarks

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