6 accepted papers
Generating novel enzymes for target molecules in zero-shot scenarios is a fundamental challenge in biomaterial synthesis and chemical production. Without known enzymes for a target molecule, training generative models becomes difficult due to the lack of direct supervision. To address this, we propo…
Protein sequence alignment is a fundamental problem in computational structure biology and popular for protein 3D structural prediction and protein homology detection. Most of the developed programs for detecting protein sequence alignments are based upon the likelihood information of amino acids an…
We propose XOR-Contrastive Divergence learning (XOR-CD), a provable approach for constrained structure generation, which remains difficult for state-of-the-art neural network and constraint reasoning approaches. XOR-CD harnesses XOR-Sampling to generate samples from the model distribution in CD lear…
Learning the structure of a graphical model is a fundamental problem and it is used extensively to infer the relationship between random variables. In many real world applications, we usually have some prior knowledge about the underlying graph structure, such as degree distribution and block struct…
Learning network structure underlying data is an important problem in machine learning. This paper presents a novel degree prior to study the inference of scale-free networks, which are widely used to model social and biological networks. In particular, this paper formulates scale-free network infer…
Learning the structure of a probabilistic graphical models is a well studied problem in the machine learning community due to its importance in many applications. Current approaches are mainly focused on learning the structure under restrictive parametric assumptions, which limits the applicability…