相关论文: Active learning for affinity prediction of antibod…

In large-scale computation of physics problems, one often encounters the problem of determining a multi-dimensional function, which can be time-consuming when computing each point in this multi-dimensional space is already time-demanding.…

Polymers are attractive in applications like flexible electronics and thermal interface materials due to their mechanical compliance and processability. However, conventional polymers have low thermal conductivity (TC), limiting their heat…

How can we find a general way to choose the most suitable samples for training a classifier? Even with very limited prior information? Active learning, which can be regarded as an iterative optimization procedure, plays a key role to…

We construct and analyze active learning algorithms for the problem of binary classification with abstention. We consider three abstention settings: \emph{fixed-cost} and two variants of \emph{bounded-rate} abstention, and for each of them…

Structure-based virtual screening is an important tool in early stage drug discovery that scores the interactions between a target protein and candidate ligands. As virtual libraries continue to grow (in excess of $10^8$ molecules), so too…

Efficient design and discovery of target-driven molecules is a critical step in facilitating lead optimization in drug discovery. Current approaches to develop molecules for a target protein are intuition-driven, hampered by slow iterative…

Conventional active learning (AL) frameworks aim to reduce the cost of data annotation by actively requesting the labeling for the most informative data points. However, introducing AL to data hungry deep learning algorithms has been a…

Lead optimization in drug discovery requires improving therapeutic properties while ensuring that molecular modifications correspond to feasible synthetic routes. Existing approaches either prioritize property scores without enforcing…

Recent advances in diffusion models have shown remarkable potential for antibody design, yet existing approaches apply uniform generation strategies that cannot adapt to each antigen's unique requirements. Inspired by B cell affinity…

Undetected overfitting can occur when there are significant redundancies between training and validation data. We describe AVE, a new measure of training-validation redundancy for ligand-based classification problems that accounts for the…

Data augmentation plays a pivotal role in enhancing and diversifying training data. Nonetheless, consistently improving model performance in varied learning scenarios, especially those with inherent data biases, remains challenging. To…

Discovery of the molecular candidates for applications in drug targets, biomolecular systems, catalysts, photovoltaics, organic electronics, and batteries, necessitates development of machine learning algorithms capable of rapid exploration…

In many engineered systems, optimization is used for decision making at time-scales ranging from real-time operation to long-term planning. This process often involves solving similar optimization problems over and over again with slightly…

Deep learning has profoundly impacted domains such as computer vision and natural language processing by uncovering complex patterns in vast datasets. However, the reliance on extensive labeled data poses significant challenges, including…

Classification algorithms aim to predict an unknown label (e.g., a quality class) for a new instance (e.g., a product). Therefore, training samples (instances and labels) are used to deduct classification hypotheses. Often, it is relatively…

Absolute Binding Free Energy (ABFE) methods are among the most accurate computational techniques for predicting protein-ligand binding affinities, but their utility is limited by the need for many simulations of alchemically modified…

Protein-ligand binding affinity prediction is essential for drug discovery and toxicity assessment. While machine learning (ML) promises fast and accurate predictions, its progress is constrained by the availability of reliable data. In…

Active learning methods have recently surged in the literature due to their ability to solve complex structural reliability problems within an affordable computational cost. These methods are designed by adaptively building an inexpensive…

Dynamic metabolic control allows key metabolic fluxes to be modulated in real time, enhancing bioprocess flexibility and expanding available optimization degrees of freedom. This is achieved, e.g., via targeted modulation of metabolic…

This study assesses the efficiency of several popular machine learning approaches in the prediction of molecular binding affinity: CatBoost, Graph Attention Neural Network, and Bidirectional Encoder Representations from Transformers. The…