Lifelong Machine Learning Potentials

Machine learning potentials (MLPs) trained on accurate quantum chemical data can retain the high accuracy, while inflicting little computational demands. On the downside, they need to be trained for each individual system. In recent years, a vast number of MLPs has been trained from scratch because learning additional data typically requires to train again on all data to not forget previously acquired knowledge. Additionally, most common structural descriptors of MLPs cannot represent efficiently a large number of different chemical elements. In this work, we tackle these problems by introducing element-embracing atom-centered symmetry functions (eeACSFs) which combine structural properties and element information from the periodic table. These eeACSFs are a key for our development of a lifelong machine learning potential (lMLP). Uncertainty quantification can be exploited to transgress a fixed, pre-trained MLP to arrive at a continuously adapting lMLP, because a predefined level of accuracy can be ensured. To extend the applicability of an lMLP to new systems, we apply continual learning strategies to enable autonomous and on-the-fly training on a continuous stream of new data. For the training of deep neural networks, we propose the continual resilient (CoRe) optimizer and incremental learning strategies relying on rehearsal of data, regularization of parameters, and the architecture of the model.Comment: 20 pages, 6 figure

Modular lifelong machine learning

Deep learning has drastically improved the state-of-the-art in many important fields, including computer vision and natural language processing (LeCun et al., 2015). However, it is expensive to train a deep neural network on a machine learning problem. The overall training cost further increases when one wants to solve additional problems. Lifelong machine learning (LML) develops algorithms that aim to efficiently learn to solve a sequence of problems, which become available one at a time. New problems are solved with less resources by transferring previously learned knowledge. At the same time, an LML algorithm needs to retain good performance on all encountered problems, thus avoiding catastrophic forgetting. Current approaches do not possess all the desired properties of an LML algorithm. First, they primarily focus on preventing catastrophic forgetting (Diaz-Rodriguez et al., 2018; Delange et al., 2021). As a result, they neglect some knowledge transfer properties. Furthermore, they assume that all problems in a sequence share the same input space. Finally, scaling these methods to a large sequence of problems remains a challenge. Modular approaches to deep learning decompose a deep neural network into sub-networks, referred to as modules. Each module can then be trained to perform an atomic transformation, specialised in processing a distinct subset of inputs. This modular approach to storing knowledge makes it easy to only reuse the subset of modules which are useful for the task at hand. This thesis introduces a line of research which demonstrates the merits of a modular approach to lifelong machine learning, and its ability to address the aforementioned shortcomings of other methods. Compared to previous work, we show that a modular approach can be used to achieve more LML properties than previously demonstrated. Furthermore, we develop tools which allow modular LML algorithms to scale in order to retain said properties on longer sequences of problems. First, we introduce HOUDINI, a neurosymbolic framework for modular LML. HOUDINI represents modular deep neural networks as functional programs and accumulates a library of pre-trained modules over a sequence of problems. Given a new problem, we use program synthesis to select a suitable neural architecture, as well as a high-performing combination of pre-trained and new modules. We show that our approach has most of the properties desired from an LML algorithm. Notably, it can perform forward transfer, avoid negative transfer and prevent catastrophic forgetting, even across problems with disparate input domains and problems which require different neural architectures. Second, we produce a modular LML algorithm which retains the properties of HOUDINI but can also scale to longer sequences of problems. To this end, we fix the choice of a neural architecture and introduce a probabilistic search framework, PICLE, for searching through different module combinations. To apply PICLE, we introduce two probabilistic models over neural modules which allows us to efficiently identify promising module combinations. Third, we phrase the search over module combinations in modular LML as black-box optimisation, which allows one to make use of methods from the setting of hyperparameter optimisation (HPO). We then develop a new HPO method which marries a multi-fidelity approach with model-based optimisation. We demonstrate that this leads to improvement in anytime performance in the HPO setting and discuss how this can in turn be used to augment modular LML methods. Overall, this thesis identifies a number of important LML properties, which have not all been attained in past methods, and presents an LML algorithm which can achieve all of them, apart from backward transfer

Towards Efficient Lifelong Machine Learning in Deep Neural Networks

Humans continually learn and adapt to new knowledge and environments throughout their lifetimes. Rarely does learning new information cause humans to catastrophically forget previous knowledge. While deep neural networks (DNNs) now rival human performance on several supervised machine perception tasks, when updated on changing data distributions, they catastrophically forget previous knowledge. Enabling DNNs to learn new information over time opens the door for new applications such as self-driving cars that adapt to seasonal changes or smartphones that adapt to changing user preferences. In this dissertation, we propose new methods and experimental paradigms for efficiently training continual DNNs without forgetting. We then apply these methods to several visual and multi-modal perception tasks including image classification, visual question answering, analogical reasoning, and attribute and relationship prediction in visual scenes

Semi-Unsupervised Lifelong Learning for Sentiment Classification: Less Manual Data Annotation and More Self-Studying

Lifelong machine learning is a novel machine learning paradigm which can continually accumulate knowledge during learning. The knowledge extracting and reusing abilities enable the lifelong machine learning to solve the related problems. The traditional approaches like Na\"ive Bayes and some neural network based approaches only aim to achieve the best performance upon a single task. Unlike them, the lifelong machine learning in this paper focuses on how to accumulate knowledge during learning and leverage them for further tasks. Meanwhile, the demand for labelled data for training also is significantly decreased with the knowledge reusing. This paper suggests that the aim of the lifelong learning is to use less labelled data and computational cost to achieve the performance as well as or even better than the supervised learning

Prof. dr. Mihovil Gračanin, 1901—1981

Human activity recognition (HAR) systems will be increasingly deployed in real-world environments and for long periods of time. This significantly challenges current approaches to HAR, which have to account for changes in activity routines, the evolution of situations, and sensing technologies. Driven by these challenges, in this paper, we argue the need to move beyond learning to lifelong machine learning—with the ability to incrementally and continuously adapt to changes in the environment being learned. We introduce a conceptual framework for lifelong machine learning to structure various relevant proposals in the area and identify some key research challenges that remain.PostprintPeer reviewe

Lifelong Machine Learning Of Functionally Compositional Structures

A hallmark of human intelligence is the ability to construct self-contained chunks of knowledge and reuse them in novel combinations for solving different yet structurally related problems. Learning such compositional structures has been a significant challenge for artificial systems, due to the underlying combinatorial search. To date, research into compositional learning has largely proceeded separately from work on lifelong or continual learning. This dissertation integrated these two lines of work to present a general-purpose framework for lifelong learning of functionally compositional structures. The framework separates the learning into two stages: learning how to best combine existing components to assimilate a novel problem, and learning how to adapt the set of existing components to accommodate the new problem. This separation explicitly handles the trade-off between the stability required to remember how to solve earlier tasks and the flexibility required to solve new tasks. This dissertation instantiated the framework into various supervised and reinforcement learning (RL) algorithms. Empirical evaluations on a range of supervised learning benchmarks compared the proposed algorithms against well-established techniques, and found that 1)~compositional models enable improved lifelong learning when the tasks are highly diverse by balancing the incorporation of new knowledge and the retention of past knowledge, 2)~the separation of the learning into stages permits lifelong learning of compositional knowledge, and 3)~the components learned by the proposed methods represent self-contained and reusable functions. Similar evaluations on existing and new RL benchmarks demonstrated that 1)~algorithms under the framework accelerate the discovery of high-performing policies in a variety of domains, including robotic manipulation, and 2)~these algorithms retain, and often improve, knowledge that enables them to solve tasks learned in the past. The dissertation extended one lifelong compositional RL algorithm to the nonstationary setting, where the distribution over tasks varies over time, and found that modularity permits individually tracking changes to different elements in the environment. The final contribution of this dissertation was a new benchmark for evaluating approaches to compositional RL, which exposed that existing methods struggle to discover the compositional properties of the environment