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Lecture

Chemical Reaction Prediction: Molecular Transformer

In course

PHYS-754: Lecture series on scientific machine learning

This lecture presents ongoing work on how scientific questions can be tackled using machine learning. Machine learning enables extracting knowledge from data computationally and in an automatized way. We will learn on examples how this is influencing the v ...

Description

This lecture covers the use of generative models and property predictions in accelerating organic synthesis with chemical language models. It explains the methodology of representing molecules as text using SMILES, a chemical notation system. The lecture also delves into the basics of SMILES, semantic constraints, and the future of molecular string representations. Furthermore, it discusses the design, test, and synthesis planning of molecules, as well as the application of sequence-to-sequence models and the Transformer architecture in chemical language processing. The Molecular Transformer model for uncertainty-calibrated chemical reaction prediction is presented, highlighting its accuracy on unseen reactions and its superiority over rule-based approaches. Additionally, the lecture explores the separation vs. mixed setting in chemical reactions, human prediction benchmarks, and the significance of stereochemistry and experimental validation in molecular transformations.

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Instructors (10)

Giuseppe Carleo is a computational quantum physicist, whose main focus is the development of advanced numerical algorithms tostudy challenging problems involving strongly interacting quantum systems.He is best known for the introduction of machine learning techniques to study both equilibrium and dynamical properties,based on a neural-network representations of quantum states, as well for the time-dependent variational Monte Carlo method.He earned a Ph.D. in Condensed Matter Theory from the International School for Advanced Studies (SISSA) in Italy in 2011.He held postdoctoral positions at the Institut d’Optique in France and ETH Zurich in Switzerland, where he alsoserved as a lecturer in computational quantum physics.In 2018, he joined the Flatiron Institute in New York City in 2018 at the Center for Computational Quantum Physics (CCQ), working as a Research Scientist and project leader, and also leading the development of the open-source project NetKet.Since September 2020 he is an assistant professor at EPFL, in Switzerland, leading the Computational Quantum Science Laboratory (CQSL).

Paolo De Los Rios

Paolo De Los Rios earned his master in Electronic Engineering at the Turin Institute of Technology (Politecnico di Torino) in May 1993. In November 1993 he moved to Trieste, Italy, to enter the PhD program in Theoretical Condensed Matter Theory at the International School for Advanced Studies (SISSA/ISAS) where he obtained the PhD degree in October 1996 for his work on the statistical physics of disordered systems. After a one year postdoc at the Max-Planck Institute for the Physics of Complex Systems in Dresden, Germany, in November 1997 he moved to the University of Fribourg, Switzerland, to join the group of Prof. Yi-Cheng Zhang. There he has worked on various applications of statistical physics to complex systems. In September 2000 he has been appointed Assistant Professor in Statistical Physics of Living Matter and Complex Systems at the Institute of Theoretical Physics of the University of Lausanne, Switzerland. Since April 2010 he is Associate Professor at the Institute of Theoretical Physics of the Ecole Polytechnique Fédérale de Lausanne (EPFL), Switzerland.

Michele Ceriotti

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Related concepts (32)

Transformer (machine learning model)

A transformer is a deep learning architecture that relies on the parallel multi-head attention mechanism. The modern transformer was proposed in the 2017 paper titled 'Attention Is All You Need' by Ashish Vaswani et al., Google Brain team. It is notable for requiring less training time than previous recurrent neural architectures, such as long short-term memory (LSTM), and its later variation has been prevalently adopted for training large language models on large (language) datasets, such as the Wikipedia corpus and Common Crawl, by virtue of the parallelized processing of input sequence.

Generative pre-trained transformer

Generative pre-trained transformers (GPT) are a type of large language model (LLM) and a prominent framework for generative artificial intelligence. The first GPT was introduced in 2018 by OpenAI. GPT models are artificial neural networks that are based on the transformer architecture, pre-trained on large data sets of unlabelled text, and able to generate novel human-like content. As of 2023, most LLMs have these characteristics and are sometimes referred to broadly as GPTs.

Neural machine translation

Neural machine translation (NMT) is an approach to machine translation that uses an artificial neural network to predict the likelihood of a sequence of words, typically modeling entire sentences in a single integrated model. They require only a fraction of the memory needed by traditional statistical machine translation (SMT) models. Furthermore, unlike conventional translation systems, all parts of the neural translation model are trained jointly (end-to-end) to maximize the translation performance.

Machine translation

Machine translation is use of either rule-based or probabilistic (i.e. statistical and, most recently, neural network-based) machine learning approaches to translation of text or speech from one language to another, including the contextual, idiomatic and pragmatic nuances of both languages. History of machine translation The origins of machine translation can be traced back to the work of Al-Kindi, a ninth-century Arabic cryptographer who developed techniques for systemic language translation, including cryptanalysis, frequency analysis, and probability and statistics, which are used in modern machine translation.

Protein function prediction

Protein function prediction methods are techniques that bioinformatics researchers use to assign biological or biochemical roles to proteins. These proteins are usually ones that are poorly studied or predicted based on genomic sequence data. These predictions are often driven by data-intensive computational procedures. Information may come from nucleic acid sequence homology, gene expression profiles, protein domain structures, text mining of publications, phylogenetic profiles, phenotypic profiles, and protein-protein interaction.

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Non conceptual knowledge systems