Explainable Molecular Property Prediction: Aligning Chemical Concepts
with Predictions via Language Models

Explainable Molecular Property Prediction: Aligning Chemical Concepts with Predictions via Language Models

25 May 2024

Zhenzhong Wang

Papers citing "Explainable Molecular Property Prediction: Aligning Chemical Concepts with Predictions via Language Models"

19 / 19 papers shown

Title
QM-ToT: A Medical Tree of Thoughts Reasoning Framework for Quantized Model Zongxian Yang Jiayu Qian Z. Huang Kay Chen Tan LM&MA LRM 118 0 0 13 Apr 2025
Tanimoto Random Features for Scalable Molecular Machine Learning Austin Tripp S. Bacallado Sukriti Singh José Miguel Hernández-Lobato 46 8 0 26 Jun 2023
ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction Xiaomin Fang Lihang Liu Jieqiong Lei Donglong He Shanzhuo Zhang Jingbo Zhou Fan Wang Hua Wu Haifeng Wang AI4CE 58 448 0 11 Jun 2021
Generative Causal Explanations for Graph Neural Networks Wanyu Lin Hao Lan Baochun Li CML 59 176 0 14 Apr 2021
ChemBERTa: Large-Scale Self-Supervised Pretraining for Molecular Property Prediction Seyone Chithrananda Gabriel Grand Bharath Ramsundar AI4CE 83 407 0 19 Oct 2020
TUDataset: A collection of benchmark datasets for learning with graphs Christopher Morris Nils M. Kriege Franka Bause Kristian Kersting Petra Mutzel Marion Neumann 233 820 0 16 Jul 2020
DeBERTa: Decoding-enhanced BERT with Disentangled Attention Pengcheng He Xiaodong Liu Jianfeng Gao Weizhu Chen AAML 138 2,731 0 05 Jun 2020
Quantifying Attention Flow in Transformers Samira Abnar Willem H. Zuidema 152 795 0 02 May 2020
DistilBERT, a distilled version of BERT: smaller, faster, cheaper and lighter Victor Sanh Lysandre Debut Julien Chaumond Thomas Wolf 230 7,504 0 02 Oct 2019
Attention is not not Explanation Sarah Wiegreffe Yuval Pinter XAI AAML FAtt 120 909 0 13 Aug 2019
Is Attention Interpretable? Sofia Serrano Noah A. Smith 101 683 0 09 Jun 2019
GNNExplainer: Generating Explanations for Graph Neural Networks Rex Ying Dylan Bourgeois Jiaxuan You Marinka Zitnik J. Leskovec LLMAG 140 1,319 0 10 Mar 2019
Attention is not Explanation Sarthak Jain Byron C. Wallace FAtt 134 1,323 0 26 Feb 2019
Sanity Checks for Saliency Maps Julius Adebayo Justin Gilmer M. Muelly Ian Goodfellow Moritz Hardt Been Kim FAtt AAML XAI 129 1,966 0 08 Oct 2018
How Powerful are Graph Neural Networks? Keyulu Xu Weihua Hu J. Leskovec Stefanie Jegelka GNN 238 7,642 0 01 Oct 2018
Learning Important Features Through Propagating Activation Differences Avanti Shrikumar Peyton Greenside A. Kundaje FAtt 198 3,871 0 10 Apr 2017
Grad-CAM: Visual Explanations from Deep Networks via Gradient-based Localization Ramprasaath R. Selvaraju Michael Cogswell Abhishek Das Ramakrishna Vedantam Devi Parikh Dhruv Batra FAtt 297 20,003 0 07 Oct 2016
Semi-Supervised Classification with Graph Convolutional Networks Thomas Kipf Max Welling GNN SSL 614 29,051 0 09 Sep 2016
Learning Deep Features for Discriminative Localization Bolei Zhou A. Khosla Àgata Lapedriza A. Oliva Antonio Torralba SSL SSeg FAtt 250 9,308 0 14 Dec 2015