The application of machine learning to predicting the properties of small and large discrete (single) molecules and complex materials (polymeric, extended or mixtures of molecules) has been increasing exponentially over the past few decades. Unlike physics-based and rule-based computational systems, machine learning algorithms can learn complex relationships between physicochemical and process parameters and their useful properties for an extremely diverse range of molecular entities. Both the breadth of machine learning methods and the range of physical, chemical, materials, biological, medical and many other application areas have increased markedly in the past decade. This Account summarises three decades of research into improved cheminformatics and machine learning methods and their application to drug design, regenerative medicine, biomaterials, porous and 2D materials, catalysts, biomarkers, surface science, physicochemical and phase properties, nanomaterials, electrical and optical properties, corrosion and battery research. Science has always been fascinated by change, uncovering new aspects of Nature and finding useful ways to exploit them to meet global challenges. The rate of change is accelerating, with average time between innovations decreasing exponentially (Figure 1). Computational molecular design prior to 1990 was focused on the use of computationally expensive physics-based methods like molecular modelling, molecular mechanics, molecular dynamics and quantum chemistry. The quantitative structure–activity relationship (QSAR) methods, developed by Hansch and Fujita in the 1960s, were based on the observation that changes in the constitution of small organic molecules generated a corresponding change in their biological activities. Regression methods were used to find relationships between structure, encoded by mathematical entities called descriptors or features, and biological properties of small organic molecules, also numerically encoded. QSAR use was limited to modelling of small data sets of molecules with similar scaffolds, with the primary aim of understanding the molecular basis for drug (or agrochemical) action. As they were not mechanism- or physics-based, their empirical nature created doubt as to their efficacy, the question of when correlation means causation (still an important issue), and lack of data were major barriers to their wider adoption. After that time, technological developments involving automation, computational power, algorithms, synthesis and informatics have maintained this exponential acceleration.

A hallmark of human intelligence is the ability to learn new concepts purely from language. Several recent approaches have explored training machine learning models via natural language supervision. However, these approaches fall short in leveraging linguistic quantifiers (such as 'always' or 'rarely') and mimicking humans in compositionally learning complex tasks. Here, we present LaSQuE, a method that can learn zero-shot classifiers from language explanations by using three new strategies - (1) modeling the semantics of linguistic quantifiers in explanations (including exploiting ordinal strength relationships, such as 'always' > 'likely'), (2) aggregating information from multiple explanations using an attention-based mechanism, and (3) model training via curriculum learning. With these strategies, LaSQuE outperforms prior work, showing an absolute gain of up to 7% in generalizing to unseen real-world classification tasks.

Boolean query construction is often critical for medical systematic review literature search. To create an effective Boolean query, systematic review researchers typically spend weeks coming up with effective query terms and combinations. One challenge to creating an effective systematic review Boolean query is the selection of effective MeSH Terms to include in the query. In our previous work, we created neural MeSH term suggestion methods and compared them to state-of-the-art MeSH term suggestion methods. We found neural MeSH term suggestion methods to be highly effective. In this demonstration, we build upon our previous work by creating (1) a Web-based MeSH term suggestion prototype system that allows users to obtain suggestions from a number of underlying methods and (2) a Python library that implements ours and others' MeSH term suggestion methods and that is aimed at researchers who want to further investigate, create or deploy such type of methods. We describe the architecture of the web-based system and how to use it for the MeSH term suggestion task. For the Python library, we describe how the library can be used for advancing further research and experimentation, and we validate the results of the methods contained in the library on standard datasets. Our web-based prototype system is available at http://ielab-mesh-suggest.uqcloud.net, while our Python library is at https://github.com/ielab/meshsuggestlib.

Medical systematic reviews typically require assessing all the documents retrieved by a search. The reason is two-fold: the task aims for ``total recall''; and documents retrieved using Boolean search are an unordered set, and thus it is unclear how an assessor could examine only a subset. Screening prioritisation is the process of ranking the (unordered) set of retrieved documents, allowing assessors to begin the downstream processes of the systematic review creation earlier, leading to earlier completion of the review, or even avoiding screening documents ranked least relevant. Screening prioritisation requires highly effective ranking methods. Pre-trained language models are state-of-the-art on many IR tasks but have yet to be applied to systematic review screening prioritisation. In this paper, we apply several pre-trained language models to the systematic review document ranking task, both directly and fine-tuned. An empirical analysis compares how effective neural methods compare to traditional methods for this task. We also investigate different types of document representations for neural methods and their impact on ranking performance. Our results show that BERT-based rankers outperform the current state-of-the-art screening prioritisation methods. However, BERT rankers and existing methods can actually be complementary, and thus, further improvements may be achieved if used in conjunction.

Negotiation is one of the crucial abilities in human communication, and there has been a resurgent research interest in negotiation dialogue systems recently, which goal is to empower intelligent agents with such ability that can efficiently help humans resolve conflicts or reach beneficial agreements. Although there have been many explorations in negotiation dialogue systems, a systematic review of this task has to date remained notably absent. To this end, we aim to fill this gap by reviewing contemporary studies in the emerging field of negotiation dialogue systems, covering benchmarks, evaluations, and methodologies. Furthermore, we also discuss potential future directions, including multi-modal, multi-party, and cross-cultural negotiation scenarios. Our goal is to provide the community with a systematic overview of negotiation dialogue systems and to inspire future research.

Deep Neural Networks (DNNs) are susceptible to backdoor attacks during training. The model corrupted in this way functions normally, but when triggered by certain patterns in the input, produces a predefined target label. Existing defenses usually rely on the assumption of the universal backdoor setting in which poisoned samples share the same uniform trigger. However, recent advanced backdoor attacks show that this assumption is no longer valid in dynamic backdoors where the triggers vary from input to input, thereby defeating the existing defenses. In this work, we propose a novel technique, Beatrix (backdoor detection via Gram matrix). Beatrix utilizes Gram matrix to capture not only the feature correlations but also the appropriately high-order information of the representations. By learning class-conditional statistics from activation patterns of normal samples, Beatrix can identify poisoned samples by capturing the anomalies in activation patterns. To further improve the performance in identifying target labels, Beatrix leverages kernel-based testing without making any prior assumptions on representation distribution. We demonstrate the effectiveness of our method through extensive evaluation and comparison with state-of-the-art defensive techniques. The experimental results show that our approach achieves an F1 score of 91.1% in detecting dynamic backdoors, while the state of the art can only reach 36.9%.

As a critical threat to deep neural networks (DNNs), backdoor attacks can be categorized into two types, i.e., source-agnostic backdoor attacks (SABAs) and source-specific backdoor attacks (SSBAs). Compared to traditional SABAs, SSBAs are more advanced in that they have superior stealthier in bypassing mainstream countermeasures that are effective against SABAs. Nonetheless, existing SSBAs suffer from two major limitations. First, they can hardly achieve a good trade-off between ASR (attack success rate) and FPR (false positive rate). Besides, they can be effectively detected by the state-of-the-art (SOTA) countermeasures (e.g., SCAn). To address the limitations above, we propose a new class of viable source-specific backdoor attacks, coined as CASSOCK. Our key insight is that trigger designs when creating poisoned data and cover data in SSBAs play a crucial role in demonstrating a viable source-specific attack, which has not been considered by existing SSBAs. With this insight, we focus on trigger transparency and content when crafting triggers for poisoned dataset where a sample has an attacker-targeted label and cover dataset where a sample has a ground-truth label. Specifically, we implement $CASSOCK_{Trans}$ and $CASSOCK_{Cont}$. While both they are orthogonal, they are complementary to each other, generating a more powerful attack, called $CASSOCK_{Comp}$, with further improved attack performance and stealthiness. We perform a comprehensive evaluation of the three $CASSOCK$-based attacks on four popular datasets and three SOTA defenses. Compared with a representative SSBA as a baseline ($SSBA_{Base}$), $CASSOCK$-based attacks have significantly advanced the attack performance, i.e., higher ASR and lower FPR with comparable CDA (clean data accuracy). Besides, $CASSOCK$-based attacks have effectively bypassed the SOTA defenses, and $SSBA_{Base}$ cannot.

Chatbots are expected to be knowledgeable across multiple domains, e.g. for daily chit-chat, exchange of information, and grounding in emotional situations. To effectively measure the quality of such conversational agents, a model-based automatic dialogue evaluation metric (ADEM) is expected to perform well across multiple domains. Despite significant progress, an ADEM that works well in one domain does not necessarily generalize to another. This calls for a dedicated network architecture for domain generalization. To tackle the multi-domain dialogue evaluation task, we propose a Panel of Experts (PoE), a multitask network that consists of a shared transformer encoder and a collection of lightweight adapters. The shared encoder captures the general knowledge of dialogues across domains, while each adapter specializes in one specific domain and serves as a domain expert. To validate the idea, we construct a high-quality multi-domain dialogue dataset leveraging data augmentation and pseudo-labeling. The PoE network is comprehensively assessed on 16 dialogue evaluation datasets spanning a wide range of dialogue domains. It achieves state-of-the-art performance in terms of mean Spearman correlation over all the evaluation datasets. It exhibits better zero-shot generalization than existing state-of-the-art ADEMs and the ability to easily adapt to new domains with few-shot transfer learning.

End-to-end (E2E) task-oriented dialogue (ToD) systems are prone to fall into the so-called "likelihood trap", resulting in generated responses which are dull, repetitive, and often inconsistent with dialogue history. Comparing ranked lists of multiple generated responses against the "gold response" (from evaluation data) reveals a wide diversity in response quality, with many good responses placed lower in the ranked list. The main challenge, addressed in this work, is then how to reach beyond greedily generated system responses, that is, how to obtain and select such high-quality responses from the list of overgenerated responses at inference without availability of the gold response. To this end, we propose a simple yet effective reranking method which aims to select high-quality items from the lists of responses initially overgenerated by the system. The idea is to use any sequence-level (similarity) scoring function to divide the semantic space of responses into high-scoring versus low-scoring partitions. At training, the high-scoring partition comprises all generated responses whose similarity to the gold response is higher than the similarity of the greedy response to the gold response. At inference, the aim is to estimate the probability that each overgenerated response belongs to the high-scoring partition, given only previous dialogue history. We validate the robustness and versatility of our proposed method on the standard MultiWOZ dataset: our methods improve a state-of-the-art E2E ToD system by 2.0 BLEU, 1.6 ROUGE, and 1.3 METEOR scores, achieving new peak results. Additional experiments on the BiTOD dataset and human evaluation further ascertain the generalisability and effectiveness of the proposed framework.

Recently proposed systems for open-domain question answering (OpenQA) require large amounts of training data to achieve state-of-the-art performance. However, data annotation is known to be time-consuming and therefore expensive to acquire. As a result, the appropriate datasets are available only for a handful of languages (mainly English and Chinese). In this work, we introduce and publicly release PolQA, the first Polish dataset for OpenQA. It consists of 7,000 questions, 87,525 manually labeled evidence passages, and a corpus of over 7,097,322 candidate passages. Each question is classified according to its formulation, type, as well as entity type of the answer. This resource allows us to evaluate the impact of different annotation choices on the performance of the QA system and propose an efficient annotation strategy that increases the passage retrieval performance by 10.55 p.p. while reducing the annotation cost by 82%.