scholarly journals MM-Deacon: Multimodal molecular domain embedding analysis via contrastive learning

2021 ◽  
Author(s):  
Zhihui Guo ◽  
Pramod Kumar Sharma ◽  
Liang Du ◽  
Robin Abraham

AbstractMolecular representation learning plays an essential role in cheminformatics. Recently, language model-based approaches have been popular as an alternative to traditional expert-designed features to encode molecules. However, these approaches only utilize a single modality for representing molecules. Driven by the fact that a given molecule can be described through different modalities such as Simplified Molecular Line Entry System (SMILES), The International Union of Pure and Applied Chemistry (IUPAC), and The IUPAC International Chemical Identifier (InChI), we propose a multimodal molecular embedding generation approach called MM-Deacon (multimodal molecular domain embedding analysis via contrastive learning). MM-Deacon is trained using SMILES and IUPAC molecule representations as two different modalities. First, SMILES and IUPAC strings are encoded by using two different transformer-based language models independently, then the contrastive loss is utilized to bring these encoded representations from different modalities closer to each other if they belong to the same molecule, and to push embeddings farther from each other if they belong to different molecules. We evaluate the robustness of our molecule embeddings on molecule clustering, cross-modal molecule search, drug similarity assessment and drug-drug interaction tasks.

2020 ◽  
Vol 34 (10) ◽  
pp. 13901-13902
Author(s):  
Xingkai Ren ◽  
Ronghua Shi ◽  
Fangfang Li

Recently, unsupervised representation learning has been extremely successful in the field of natural language processing. More and more pre-trained language models are proposed and achieved the most advanced results especially in machine reading comprehension. However, these proposed pre-trained language models are huge with hundreds of millions of parameters that have to be trained. It is quite time consuming to use them in actual industry. Thus we propose a method that employ a distillation traditional reading comprehension model to simplify the pre-trained language model so that the distillation model has faster reasoning speed and higher inference accuracy in the field of machine reading comprehension. We evaluate our proposed method on the Chinese machine reading comprehension dataset CMRC2018 and greatly improve the accuracy of the original model. To the best of our knowledge, we are the first to propose a method that employ the distillation pre-trained language model in Chinese machine reading comprehension.


Author(s):  
ROMAN BERTOLAMI ◽  
HORST BUNKE

Current multiple classifier systems for unconstrained handwritten text recognition do not provide a straightforward way to utilize language model information. In this paper, we describe a generic method to integrate a statistical n-gram language model into the combination of multiple offline handwritten text line recognizers. The proposed method first builds a word transition network and then rescores this network with an n-gram language model. Experimental evaluation conducted on a large dataset of offline handwritten text lines shows that the proposed approach improves the recognition accuracy over a reference system as well as over the original combination method that does not include a language model.


AI ◽  
2021 ◽  
Vol 2 (1) ◽  
pp. 1-16
Author(s):  
Juan Cruz-Benito ◽  
Sanjay Vishwakarma ◽  
Francisco Martin-Fernandez ◽  
Ismael Faro

In recent years, the use of deep learning in language models has gained much attention. Some research projects claim that they can generate text that can be interpreted as human writing, enabling new possibilities in many application areas. Among the different areas related to language processing, one of the most notable in applying this type of modeling is programming languages. For years, the machine learning community has been researching this software engineering area, pursuing goals like applying different approaches to auto-complete, generate, fix, or evaluate code programmed by humans. Considering the increasing popularity of the deep learning-enabled language models approach, we found a lack of empirical papers that compare different deep learning architectures to create and use language models based on programming code. This paper compares different neural network architectures like Average Stochastic Gradient Descent (ASGD) Weight-Dropped LSTMs (AWD-LSTMs), AWD-Quasi-Recurrent Neural Networks (QRNNs), and Transformer while using transfer learning and different forms of tokenization to see how they behave in building language models using a Python dataset for code generation and filling mask tasks. Considering the results, we discuss each approach’s different strengths and weaknesses and what gaps we found to evaluate the language models or to apply them in a real programming context.


Author(s):  
NUR ZALIKHA MAT RADZI ◽  
NASIRIN ABDILLAH ◽  
DAENG HALIZA DAENG JAMAL

Hatimu Aisyah karya Sasterawan Negara ke-13 iaitu - Zurinah Hassan, yang juga penerima Anugerah Hadiah Penulis Asia Tenggara (SEA Write Award) pada tahun 2004. Rentetan kejayaan beliau, telah menjadi tumpuan para pengkaji untuk meneliti aspek mengenai pengarangan wanita. Hatimu Aisyah merupakan novel pertama dihasilkan oleh Zurinah Hassan yang menekankan mengenai amalan adat resam zaman terdahulu sehingga ditelan arus pemodenan zaman. Novel Hatimu Aisyah mengetengahkan gambaran wanita yang mengutamakan adat dalam konteks perjalanan hidup bermasyarakat. Kajian terhadap karya Zurinah Hassan ini, bersandarkan kepada Model Bahasa Gagasan Elaine Showalter dari perspektif ginokritik untuk melihat watak-watak wanita. Antara Perbincangan dalam kajian ini adalah berfokuskan kepada simbolik bahasa dan bahasa sebagai ekspresi kesedaran wanita. Hasil dapatan keseluruhan kajian menunjukkan bahawa Zurinah Hassan menggunakan bahasa yang bersesuaian dengan gagasan bahasa daripada Elaine Showalter tetapi agak kurang menyerlah. Hal ini disebabkan keterbatasan penggunaan bahasa selaras dengan sosiobudaya masyarakat Melayu. Penemuan kajian ini dalam model bahasa wanita dapat dilihat menerusi simbolik bahasa dan bahasa sebagai ekspresi kesedaran wanita. Hasil manfaat dan kepentingan diperolehi masa hadapan dapat dilihat bahawa golongan wanita menzahirkan protes dan kritikan menerusi corak penulisan karya mereka meskipun masih dalam keadaan terkawal.   Hatimu Aisyah the 13th National literary works, namely-Zurinah Hassan, who is also the recipient of the Southeast Asian Writer award (SEA Write Award) in 2004. His success string has been the focus of researchers to examine the aspects of women's writings. Hatimu Aisyah is the first novel to be produced by Zurinah Hassan that emphasizes on the historical practices of the past, having swallowed the current modernization of the day. The Hatimu Aisyah Novel highlights the portrayal of women who are customcentric in the context of the communities life. Studies on Zurinah Hassan's work are based on the language Model of Elaine Showalter from the perspective of Ginokritik to see the female characters. Among the discussions in this study are focused on symbolic language and language as a expression of women's awareness. The overall findings of the study showed that Zurinah Hassan used a language that fits the language idea of Elaine Showalter but was somewhat less striking. This is due to the limitations of usage in line with the Malay social. The findings of this study in female language models can be seen through the symbolic language and language in the expression of women's awareness. The results of the benefits and interests gained future can be seen that women are in their protest and criticism through their work writing patterns despite being controlled.


2020 ◽  
Vol 14 (4) ◽  
pp. 471-484
Author(s):  
Suraj Shetiya ◽  
Saravanan Thirumuruganathan ◽  
Nick Koudas ◽  
Gautam Das

Accurate selectivity estimation for string predicates is a long-standing research challenge in databases. Supporting pattern matching on strings (such as prefix, substring, and suffix) makes this problem much more challenging, thereby necessitating a dedicated study. Traditional approaches often build pruned summary data structures such as tries followed by selectivity estimation using statistical correlations. However, this produces insufficiently accurate cardinality estimates resulting in the selection of sub-optimal plans by the query optimizer. Recently proposed deep learning based approaches leverage techniques from natural language processing such as embeddings to encode the strings and use it to train a model. While this is an improvement over traditional approaches, there is a large scope for improvement. We propose Astrid, a framework for string selectivity estimation that synthesizes ideas from traditional and deep learning based approaches. We make two complementary contributions. First, we propose an embedding algorithm that is query-type (prefix, substring, and suffix) and selectivity aware. Consider three strings 'ab', 'abc' and 'abd' whose prefix frequencies are 1000, 800 and 100 respectively. Our approach would ensure that the embedding for 'ab' is closer to 'abc' than 'abd'. Second, we describe how neural language models could be used for selectivity estimation. While they work well for prefix queries, their performance for substring queries is sub-optimal. We modify the objective function of the neural language model so that it could be used for estimating selectivities of pattern matching queries. We also propose a novel and efficient algorithm for optimizing the new objective function. We conduct extensive experiments over benchmark datasets and show that our proposed approaches achieve state-of-the-art results.


Author(s):  
Yuta Ojima ◽  
Eita Nakamura ◽  
Katsutoshi Itoyama ◽  
Kazuyoshi Yoshii

This paper describes automatic music transcription with chord estimation for music audio signals. We focus on the fact that concurrent structures of musical notes such as chords form the basis of harmony and are considered for music composition. Since chords and musical notes are deeply linked with each other, we propose joint pitch and chord estimation based on a Bayesian hierarchical model that consists of an acoustic model representing the generative process of a spectrogram and a language model representing the generative process of a piano roll. The acoustic model is formulated as a variant of non-negative matrix factorization that has binary variables indicating a piano roll. The language model is formulated as a hidden Markov model that has chord labels as the latent variables and emits a piano roll. The sequential dependency of a piano roll can be represented in the language model. Both models are integrated through a piano roll in a hierarchical Bayesian manner. All the latent variables and parameters are estimated using Gibbs sampling. The experimental results showed the great potential of the proposed method for unified music transcription and grammar induction.


Author(s):  
Kelvin Guu ◽  
Tatsunori B. Hashimoto ◽  
Yonatan Oren ◽  
Percy Liang

We propose a new generative language model for sentences that first samples a prototype sentence from the training corpus and then edits it into a new sentence. Compared to traditional language models that generate from scratch either left-to-right or by first sampling a latent sentence vector, our prototype-then-edit model improves perplexity on language modeling and generates higher quality outputs according to human evaluation. Furthermore, the model gives rise to a latent edit vector that captures interpretable semantics such as sentence similarity and sentence-level analogies.


2020 ◽  
Author(s):  
Esmaeil Nourani ◽  
Ehsaneddin Asgari ◽  
Alice C. McHardy ◽  
Mohammad R.K. Mofrad

AbstractWe introduce TripletProt, a new approach for protein representation learning based on the Siamese neural networks. We evaluate TripletProt comprehensively in protein functional annotation tasks including sub-cellular localization (14 categories) and gene ontology prediction (more than 2000 classes), which are both challenging multi-class multi-label classification machine learning problems. We compare the performance of TripletProt with the state-of-the-art approaches including recurrent language model-based approach (i.e., UniRep), as well as protein-protein interaction (PPI) network and sequence-based method (i.e., DeepGO). Our TripletProt showed an overall improvement of F1 score in the above mentioned comprehensive functional annotation tasks, solely relying on the PPI network. TripletProt and in general Siamese Network offer great potentials for the protein informatics tasks and can be widely applied to similar tasks.


2021 ◽  
Author(s):  
Roshan Rao ◽  
Jason Liu ◽  
Robert Verkuil ◽  
Joshua Meier ◽  
John F. Canny ◽  
...  

AbstractUnsupervised protein language models trained across millions of diverse sequences learn structure and function of proteins. Protein language models studied to date have been trained to perform inference from individual sequences. The longstanding approach in computational biology has been to make inferences from a family of evolutionarily related sequences by fitting a model to each family independently. In this work we combine the two paradigms. We introduce a protein language model which takes as input a set of sequences in the form of a multiple sequence alignment. The model interleaves row and column attention across the input sequences and is trained with a variant of the masked language modeling objective across many protein families. The performance of the model surpasses current state-of-the-art unsupervised structure learning methods by a wide margin, with far greater parameter efficiency than prior state-of-the-art protein language models.


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