Demo Data from VLDB 2026 / reviewers in the wild / expert
Mingjian Wen
dblp:309/8762
· DBLP profile ↗
2ranked-venue papers
0as first author
2since 2021 · last 2022
0000-0003-0013-575XORCID · reported
Domains — the database's venue-derived domains; a paper can count in several
Artificial intelligence and machine learning · 1 · 1 since 2021Software engineering, systems software and programming languages · 1 · 1 since 2021Applied, interdisciplinary, general and emerging computing · 1 · 1 since 2021
Expertise — from the expertise taxonomy: the topics of the expert's papers under the CCF categories. A weight counts papers with recency: 1 for a paper about the topic, 0.3 when the topic is its context, halved every five years.
| Interdisciplinary, comprehensive, and emerging computing
1 paper |
Computational science and engineering · 50% Bioinformatics and computational biology · 50% | |
| Artificial intelligence
1 paper |
Transfer learning and domain adaptation · 100% |
Topics — the 3 heaviest of 4, each with the papers that count most for it
| Topic | Weight | Papers | Last | Evidence papers |
|---|---|---|---|---|
Computational science and engineering › model simulation
atomistic simulation |
0.6 | 1 | 2022 | Injecting Domain Knowledge from Empirical Interatomic Potentials to Neural Networks for Predicting Material Properties · NeurIPS 2022 |
Bioinformatics and computational biology
molecular property prediction |
0.6 | 1 | 2022 | Injecting Domain Knowledge from Empirical Interatomic Potentials to Neural Networks for Predicting Material Properties · NeurIPS 2022 |
Machine learning › Transfer learning and domain adaptation › pre-training and adaptation
pre-training and fine-tuning |
0.2 | 1 | 2022 | Injecting Domain Knowledge from Empirical Interatomic Potentials to Neural Networks for Predicting Material Properties · NeurIPS 2022 |
Methods — techniques the papers use, named apart from their topics
weakly supervised learning · 1.1transfer learning · 1.1empirical interatomic potentials · 1.1
| Year | Publication | Venue | Position |
|---|---|---|---|
| 2022 | Extending OpenKIM with an Uncertainty Quantification Toolkit for Molecular Modeling
Yonatan Kurniawan, Cody L. Petrie, Mark K. Transtrum, Ellad B. Tadmor, Ryan S. Elliott, Daniel S. Karls, Mingjian Wen |
e-Science | 7 |
| 2022 | Injecting Domain Knowledge from Empirical Interatomic Potentials to Neural Networks for Predicting Material PropertiesabstractFor decades, atomistic modeling has played a crucial role in predicting the behavior of materials in numerous fields ranging from nanotechnology to drug discovery. The most accurate methods in this domain are rooted in first-principles quantum mechanical calculations such as density functional theory (DFT). Because these methods have remained computationally prohibitive, practitioners have traditionally focused on defining physically motivated closed-form expressions known as empirical interatomic potentials (EIPs) that approximately model the interactions between atoms in materials. In recent years, neural network (NN)-based potentials trained on quantum mechanical (DFT-labeled) data have emerged as a more accurate alternative to conventional EIPs. However, the generalizability of these models relies heavily on the amount of labeled training data, which is often still insufficient to generate models suitable for general-purpose applications. In this paper, we propose two generic strategies that take advantage of unlabeled training instances to inject domain knowledge from conventional EIPs to NNs in order to increase their generalizability. The first strategy, based on weakly supervised learning, trains an auxiliary classifier on EIPs and selects the best-performing EIP to generate energies to supplement the ground-truth DFT energies in training the NN. The second strategy, based on transfer learning, first pretrains the NN on a large set of easily obtainable EIP energies, and then fine-tunes it on ground-truth DFT energies. Experimental results on three benchmark datasets demonstrate that the first strategy improves baseline NN performance by 5% to 51% while the second improves baseline performance by up to 55%. Combining them further boosts performance. Zeren Shui, Daniel S. Karls, Mingjian Wen, Ilia A. Nikiforov, Ellad B. Tadmor, George Karypis |
NeurIPS | 3 |