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2310.04292
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Towards Foundational Models for Molecular Learning on Large-Scale Multi-Task Datasets
6 October 2023
Dominique Beaini
Shenyang Huang
Joao Alex Cunha
Zhiyi Li
Gabriela Moisescu-Pareja
Oleksandr Dymov
Sam Maddrell-Mander
Callum McLean
Frederik Wenkel
Luis Muller
Jama Hussein Mohamud
Alipanah Parviz
Michael Craig
Michal Koziarski
Jiarui Lu
Zhaocheng Zhu
Cristian Gabellini
Kerstin Klaser
Josef Dean
Cas Wognum
Maciej Sypetkowski
Guillaume Rabusseau
Reihaneh Rabbany
Jian Tang
Christopher Morris
Ioannis Koutis
Mirco Ravanelli
Guy Wolf
Prudencio Tossou
Hadrien Mary
Thérence Bois
Andrew Fitzgibbon
Bla.zej Banaszewski
Chad Martin
Dominic Masters
AI4CE
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Papers citing
"Towards Foundational Models for Molecular Learning on Large-Scale Multi-Task Datasets"
9 / 9 papers shown
Title
DIMAT: Decentralized Iterative Merging-And-Training for Deep Learning Models
Nastaran Saadati
Minh Pham
Nasla Saleem
Joshua R. Waite
Aditya Balu
Zhanhong Jiang
Chinmay Hegde
Soumik Sarkar
MoMe
21
1
0
11 Apr 2024
Context-enriched molecule representations improve few-shot drug discovery
Johannes Schimunek
Philipp Seidl
Lukas Friedrich
Daniel Kuhn
F. Rippmann
Sepp Hochreiter
G. Klambauer
42
26
0
24 Apr 2023
A Systematic Survey of Chemical Pre-trained Models
Jun-Xiong Xia
Yanqiao Zhu
Yuanqi Du
Stan Z.Li
AI4CE
49
50
0
29 Oct 2022
DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
Gabriele Corso
Hannes Stärk
Bowen Jing
Regina Barzilay
Tommi Jaakkola
DiffM
130
399
0
04 Oct 2022
SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials
Peter K. Eastman
P. Behara
David L. Dotson
Raimondas Galvelis
John E. Herr
...
J. Chodera
Benjamin P. Pritchard
Yuanqing Wang
Gianni de Fabritiis
T. Markland
21
105
0
21 Sep 2022
Graph Neural Networks with Learnable Structural and Positional Representations
Vijay Prakash Dwivedi
A. Luu
T. Laurent
Yoshua Bengio
Xavier Bresson
GNN
179
304
0
15 Oct 2021
The Open Catalyst 2020 (OC20) Dataset and Community Challenges
L. Chanussot
Abhishek Das
Siddharth Goyal
Thibaut Lavril
Muhammed Shuaibi
...
Brandon M. Wood
Junwoong Yoon
Devi Parikh
C. L. Zitnick
Zachary W. Ulissi
207
370
0
20 Oct 2020
Benchmarking Graph Neural Networks
Vijay Prakash Dwivedi
Chaitanya K. Joshi
Anh Tuan Luu
T. Laurent
Yoshua Bengio
Xavier Bresson
178
907
0
02 Mar 2020
MoleculeNet: A Benchmark for Molecular Machine Learning
Zhenqin Wu
Bharath Ramsundar
Evan N. Feinberg
Joseph Gomes
C. Geniesse
Aneesh S. Pappu
K. Leswing
Vijay S. Pande
OOD
154
1,748
0
02 Mar 2017
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