🚨Our June issue is now live and includes research on cell-cell communication, a study on gender and racial diversity in science, and much more! .

Out now! @AlissaHummer, @OPIGlets and colleagues present Graphinity, a method to predict change in antibody-antigen binding affinity (∆∆G). Featuring synthetic datasets of ~1 million FoldX-generated and >20,000 Rosetta Flex ddG-generated ∆∆G values!.

Out now! Chrisophe Chipot and colleagues develop a neural-network approach for committor-consistent enhanced-sampling simulations of rare events. 🔓

Out now! Xiaoqiong Li and colleagues develop an approach, OrganADR, to predict adverse drug reactions at the organ level for emerging combination pharmacotherapy .🔓

Out now! Shuilin Jin and colleagues report a metric to quantify gene-level batch effects in single-cell data. 🔓

Out now! @hellen42085170 and colleagues present RNAsmol, a sequence-based framework for predicting RNA-small molecule interactions. #DrugDiscovery. 🔓

A Perspective from @gabepgomes and colleagues in @gpggrp covers the opportunities for LLMs to advance chemical research and the challenges that must be overcome to effectively use LLMs as scientific partners. @CMU_Chem @CMU_ChemE. 🔓

📢Shaoting Zhang and colleagues propose CLOVER, a cost-effective instruction learning framework for conversational pathology. 🔓

📢Out now! Haohao Fu and colleagues introduce a high-throughput, formally exact method for absolute binding free energy calculations. 🔓

📢@XuhuiHuangChem and colleagues present MEMnets, combining statistical mechanics theory with DL to find the slowest collective variables for biomolecular dynamics. @UWMadisonChem, @datascience_uw, @TCI_UW_Madison, @UWMadisonLS 🔓

An accompanying Research Briefing is now available for this paper! 🔓

An accompanying News & Views by Narendra Dixit is also available for this paper! @iiscbangalore 🔓

📢@du_hongru, @TexasDownUnder, @Ya47994868123, and colleagues from @JHUSystems introduce a framework that adapts LLMs to predict disease trends, offering forecasts for effective public health responses. 🔓

📢@TianyuZhu_0903 and colleagues develop a DL model to predict ground-state and photophysical properties of molecules and nanomaterials, achieving beyond-DFT accuracy with high data efficiency. 🔓

@NeuroPSI_saclay A Research Briefing is now available for this paper! 🔓

📢Alain Destexhe and colleagues from @NeuroPSI_saclay introduce a computational framework to study how molecular changes impact brain activity.

🚨Our May issue is now live and includes Perspectives on crystalline materials design and probabilistic photonic computing, a benchmark for quantum computing software, and much more!

📢@russellfunk and @Xiangting_Wu discuss a recent framework that characterizes innovations that both disrupt earlier works and serve as stable foundations for subsequent development. 🔓📄

📢@stfeuerriegel, @rayidghani, @MihaelaVDS, @fraukolos, and colleagues argue in a Comment that reliable algorithms for decision-making need to build upon causal reasoning. 🔓

📢Wanqiu Ding and colleagues present STCase, a tool for uncovering functional niche-specific cell‒cell communication events based on spatial transcriptomics data. 🔓