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Assessing whether a molecule can be synthesised is a primary task in drug discovery. It enables computational chemists to filter for viable compounds or bias molecular generative models. The notion of synthesisability is dynamic as it…

Selecting efficient multi-step synthetic routes is a central challenge in organic synthesis, particularly in medicinal and process chemistry, where route choice directly impacts feasibility, cost, and development efficiency. Data-driven…

A significant challenge in wet lab experiments with current drug design generative models is the trade-off between pharmacological properties and synthesizability. Molecules predicted to have highly desirable properties are often difficult…

Computational materials discovery relies on the generation of plausible crystal structures. The plausibility is typically judged through density functional theory methods which, while typically accurate at zero Kelvin, often favor…

The main purpose of Feature Subset Selection is to find a reduced subset of attributes from a data set described by a feature set. The task of a feature selection algorithm (FSA) is to provide with a computational solution motivated by a…

Causal machine learning has the potential to revolutionize decision-making by combining the predictive power of machine learning algorithms with the theory of causal inference. However, these methods remain underutilized by the broader…

The discovery of functional molecules is an expensive and time-consuming process, exemplified by the rising costs of small molecule therapeutic discovery. One class of techniques of growing interest for early-stage drug discovery is de novo…

Structural assessment of biomolecular complexes is vital for translating molecular models into functional insights, shaping our understanding of biology and aiding drug discovery. However, current structure-based scoring functions often…

Control synthesis under constraints is at the forefront of research on autonomous systems, in part due to its broad application from low-level control to high-level planning, where computing control inputs is typically cast as a constrained…

Diffusion models (DMs) have achieved significant success in generating imaginative images given textual descriptions. However, they are likely to fall short when it comes to real-life scenarios with intricate details. The low-quality,…

Automated Synthesis Planning has recently re-emerged as a research area at the intersection of chemistry and machine learning. Despite the appearance of steady progress, we argue that imperfect benchmarks and inconsistent comparisons mask…

Both in the domains of Feature Selection and Interpretable AI, there exists a desire to `rank' features based on their importance. Such feature importance rankings can then be used to either: (1) reduce the dataset size or (2) interpret the…

Stochastic optimization algorithms have been successfully applied in several domains to find optimal solutions. Because of the ever-growing complexity of the integrated systems, novel stochastic algorithms are being proposed, which makes…

A good feature representation is a determinant factor to achieve high performance for many machine learning algorithms in terms of classification. This is especially true for techniques that do not build complex internal representations of…

Is it possible to build a general and automatic natural language generation (NLG) evaluation metric? Existing learned metrics either perform unsatisfactorily or are restricted to tasks where large human rating data is already available. We…

Molecular machine learning has been maturing rapidly over the last few years. Improved methods and the presence of larger datasets have enabled machine learning algorithms to make increasingly accurate predictions about molecular…

Programs that respond to asynchronous events are challenging to write; they are difficult to reason about and tricky to test and debug. Because these programs can have a huge space of possible input timings and interleaving, the programmer…

Traditionally, in supervised machine learning, (a significant) part of the available data (usually 50% to 80%) is used for training and the rest for validation. In many problems, however, the data is highly imbalanced in regard to different…

Feature-based methods are commonly used to explain model predictions, but these methods often implicitly assume that interpretable features are readily available. However, this is often not the case for high-dimensional data, and it can be…

Synthetic verification techniques such as generating test cases and reward modelling are common ways to enhance the coding capabilities of large language models (LLM) beyond predefined tests. Additionally, code verification has recently…